global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
RMC      RMC '(2R)-2-({6-[BENZYL(METHYL)AMINO]-9-I' non-polymer        55  27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RMC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 RMC           OAP    O    OH1       0.000      0.000    0.000    0.000
 RMC           HAP    H    H         0.000      0.526   -0.797    0.151
 RMC           CAQ    C    CH2       0.000     -0.926    0.170    1.077
 RMC           HAQ1   H    H         0.000     -0.377    0.266    2.016
 RMC           HAQ2   H    H         0.000     -1.585   -0.699    1.129
 RMC           CAR    C    CH1       0.000     -1.759    1.431    0.838
 RMC           HAR    H    H         0.000     -2.408    1.611    1.707
 RMC           CAK    C    CH2       0.000     -0.827    2.628    0.641
 RMC           HAK1   H    H         0.000     -0.245    2.489   -0.273
 RMC           HAK2   H    H         0.000     -0.151    2.707    1.494
 RMC           CAI    C    CH3       0.000     -1.658    3.908    0.527
 RMC           HAI3   H    H         0.000     -2.317    3.834   -0.301
 RMC           HAI2   H    H         0.000     -2.224    4.046    1.413
 RMC           HAI1   H    H         0.000     -1.016    4.740    0.390
 RMC           NAS    N    NH1       0.000     -2.585    1.251   -0.359
 RMC           HAS    H    H         0.000     -2.259    1.589   -1.253
 RMC           CAT    C    CR6       0.000     -3.813    0.618   -0.264
 RMC           NAL    N    NRD6      0.000     -4.220    0.182    0.921
 RMC           CAM    C    CR6       0.000     -5.389   -0.431    1.063
 RMC           CAN    C    CR56      0.000     -6.195   -0.613   -0.073
 RMC           NAO    N    NRD5      0.000     -7.408   -1.176   -0.300
 RMC           CAX    C    CR15      0.000     -7.703   -1.077   -1.564
 RMC           HAX    H    H         0.000     -8.613   -1.444   -2.021
 RMC           NAW    N    NR5       0.000     -6.694   -0.441   -2.228
 RMC           CAZ    C    CH1       0.000     -6.655   -0.140   -3.662
 RMC           HAZ    H    H         0.000     -5.717    0.378   -3.902
 RMC           CBA    C    CH3       0.000     -7.840    0.756   -4.026
 RMC           HBA3   H    H         0.000     -7.814    0.974   -5.063
 RMC           HBA2   H    H         0.000     -8.746    0.258   -3.794
 RMC           HBA1   H    H         0.000     -7.784    1.659   -3.475
 RMC           CAY    C    CH3       0.000     -6.737   -1.444   -4.458
 RMC           HAY3   H    H         0.000     -6.709   -1.229   -5.495
 RMC           HAY2   H    H         0.000     -5.917   -2.066   -4.206
 RMC           HAY1   H    H         0.000     -7.642   -1.945   -4.227
 RMC           CAV    C    CR56      0.000     -5.724   -0.135   -1.307
 RMC           NAU    N    NRD6      0.000     -4.543    0.473   -1.358
 RMC           NAJ    N    NT        0.000     -5.805   -0.881    2.303
 RMC           CBB    C    CH3       0.000     -5.843   -2.348    2.229
 RMC           HBB3   H    H         0.000     -6.522   -2.646    1.473
 RMC           HBB2   H    H         0.000     -4.877   -2.716    2.001
 RMC           HBB1   H    H         0.000     -6.159   -2.741    3.161
 RMC           CAD    C    CH2       0.000     -4.742   -0.536    3.257
 RMC           HAD1   H    H         0.000     -4.474    0.516    3.136
 RMC           HAD2   H    H         0.000     -3.866   -1.158    3.064
 RMC           CAB    C    CR6       0.000     -5.230   -0.774    4.662
 RMC           CAE    C    CR16      0.000     -5.045   -2.007    5.258
 RMC           HAE    H    H         0.000     -4.548   -2.802    4.715
 RMC           CAC    C    CR16      0.000     -5.858    0.242    5.358
 RMC           HAC    H    H         0.000     -5.997    1.211    4.894
 RMC           CAF    C    CR16      0.000     -6.310    0.021    6.646
 RMC           HAF    H    H         0.000     -6.809    0.814    7.188
 RMC           CAH    C    CR16      0.000     -6.125   -1.213    7.241
 RMC           HAH    H    H         0.000     -6.477   -1.385    8.251
 RMC           CAG    C    CR16      0.000     -5.492   -2.227    6.547
 RMC           HAG    H    H         0.000     -5.346   -3.193    7.014
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 RMC      OAP    n/a    CAQ    START
 RMC      HAP    OAP    .      .
 RMC      CAQ    OAP    CAR    .
 RMC      HAQ1   CAQ    .      .
 RMC      HAQ2   CAQ    .      .
 RMC      CAR    CAQ    NAS    .
 RMC      HAR    CAR    .      .
 RMC      CAK    CAR    CAI    .
 RMC      HAK1   CAK    .      .
 RMC      HAK2   CAK    .      .
 RMC      CAI    CAK    HAI1   .
 RMC      HAI3   CAI    .      .
 RMC      HAI2   CAI    .      .
 RMC      HAI1   CAI    .      .
 RMC      NAS    CAR    CAT    .
 RMC      HAS    NAS    .      .
 RMC      CAT    NAS    NAL    .
 RMC      NAL    CAT    CAM    .
 RMC      CAM    NAL    NAJ    .
 RMC      CAN    CAM    CAV    .
 RMC      NAO    CAN    CAX    .
 RMC      CAX    NAO    NAW    .
 RMC      HAX    CAX    .      .
 RMC      NAW    CAX    CAZ    .
 RMC      CAZ    NAW    CAY    .
 RMC      HAZ    CAZ    .      .
 RMC      CBA    CAZ    HBA1   .
 RMC      HBA3   CBA    .      .
 RMC      HBA2   CBA    .      .
 RMC      HBA1   CBA    .      .
 RMC      CAY    CAZ    HAY1   .
 RMC      HAY3   CAY    .      .
 RMC      HAY2   CAY    .      .
 RMC      HAY1   CAY    .      .
 RMC      CAV    CAN    NAU    .
 RMC      NAU    CAV    .      .
 RMC      NAJ    CAM    CAD    .
 RMC      CBB    NAJ    HBB1   .
 RMC      HBB3   CBB    .      .
 RMC      HBB2   CBB    .      .
 RMC      HBB1   CBB    .      .
 RMC      CAD    NAJ    CAB    .
 RMC      HAD1   CAD    .      .
 RMC      HAD2   CAD    .      .
 RMC      CAB    CAD    CAC    .
 RMC      CAE    CAB    HAE    .
 RMC      HAE    CAE    .      .
 RMC      CAC    CAB    CAF    .
 RMC      HAC    CAC    .      .
 RMC      CAF    CAC    CAH    .
 RMC      HAF    CAF    .      .
 RMC      CAH    CAF    CAG    .
 RMC      HAH    CAH    .      .
 RMC      CAG    CAH    HAG    .
 RMC      HAG    CAG    .      END
 RMC      CAT    NAU    .    ADD
 RMC      CAV    NAW    .    ADD
 RMC      CAE    CAG    .    ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
 RMC      CAQ    OAP       single      1.432    0.020
 RMC      HAP    OAP       single      0.967    0.020
 RMC      CAR    CAQ       single      1.524    0.020
 RMC      HAQ1   CAQ       single      1.092    0.020
 RMC      HAQ2   CAQ       single      1.092    0.020
 RMC      CAK    CAR       single      1.524    0.020
 RMC      NAS    CAR       single      1.450    0.020
 RMC      HAR    CAR       single      1.099    0.020
 RMC      CAI    CAK       single      1.513    0.020
 RMC      HAK1   CAK       single      1.092    0.020
 RMC      HAK2   CAK       single      1.092    0.020
 RMC      HAI1   CAI       single      1.059    0.020
 RMC      HAI2   CAI       single      1.059    0.020
 RMC      HAI3   CAI       single      1.059    0.020
 RMC      CAT    NAS       single      1.350    0.020
 RMC      HAS    NAS       single      1.010    0.020
 RMC      CAT    NAU       double      1.350    0.020
 RMC      NAL    CAT       single      1.350    0.020
 RMC      NAU    CAV       single      1.355    0.020
 RMC      CAV    NAW       single      1.337    0.020
 RMC      CAV    CAN       double      1.490    0.020
 RMC      CAZ    NAW       single      1.485    0.020
 RMC      NAW    CAX       single      1.337    0.020
 RMC      CAY    CAZ       single      1.524    0.020
 RMC      CBA    CAZ       single      1.524    0.020
 RMC      HAZ    CAZ       single      1.099    0.020
 RMC      HAY1   CAY       single      1.059    0.020
 RMC      HAY2   CAY       single      1.059    0.020
 RMC      HAY3   CAY       single      1.059    0.020
 RMC      HBA1   CBA       single      1.059    0.020
 RMC      HBA2   CBA       single      1.059    0.020
 RMC      HBA3   CBA       single      1.059    0.020
 RMC      CAX    NAO       double      1.350    0.020
 RMC      HAX    CAX       single      1.083    0.020
 RMC      NAO    CAN       single      1.350    0.020
 RMC      CAN    CAM       single      1.490    0.020
 RMC      CAM    NAL       double      1.350    0.020
 RMC      NAJ    CAM       single      1.405    0.020
 RMC      CAD    NAJ       single      1.469    0.020
 RMC      CBB    NAJ       single      1.469    0.020
 RMC      CAB    CAD       single      1.511    0.020
 RMC      HAD1   CAD       single      1.092    0.020
 RMC      HAD2   CAD       single      1.092    0.020
 RMC      CAE    CAG       double      1.390    0.020
 RMC      CAE    CAB       single      1.390    0.020
 RMC      HAE    CAE       single      1.083    0.020
 RMC      CAG    CAH       single      1.390    0.020
 RMC      HAG    CAG       single      1.083    0.020
 RMC      CAH    CAF       double      1.390    0.020
 RMC      HAH    CAH       single      1.083    0.020
 RMC      CAF    CAC       single      1.390    0.020
 RMC      HAF    CAF       single      1.083    0.020
 RMC      CAC    CAB       double      1.390    0.020
 RMC      HAC    CAC       single      1.083    0.020
 RMC      HBB1   CBB       single      1.059    0.020
 RMC      HBB2   CBB       single      1.059    0.020
 RMC      HBB3   CBB       single      1.059    0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 RMC      HAP    OAP    CAQ     109.470    3.000
 RMC      OAP    CAQ    HAQ1    109.470    3.000
 RMC      OAP    CAQ    HAQ2    109.470    3.000
 RMC      OAP    CAQ    CAR     109.470    3.000
 RMC      HAQ1   CAQ    HAQ2    107.900    3.000
 RMC      HAQ1   CAQ    CAR     109.470    3.000
 RMC      HAQ2   CAQ    CAR     109.470    3.000
 RMC      CAQ    CAR    HAR     108.340    3.000
 RMC      CAQ    CAR    CAK     109.470    3.000
 RMC      CAQ    CAR    NAS     110.000    3.000
 RMC      HAR    CAR    CAK     108.340    3.000
 RMC      HAR    CAR    NAS     108.550    3.000
 RMC      CAK    CAR    NAS     110.000    3.000
 RMC      CAR    CAK    HAK1    109.470    3.000
 RMC      CAR    CAK    HAK2    109.470    3.000
 RMC      CAR    CAK    CAI     111.000    3.000
 RMC      HAK1   CAK    HAK2    107.900    3.000
 RMC      HAK1   CAK    CAI     109.470    3.000
 RMC      HAK2   CAK    CAI     109.470    3.000
 RMC      CAK    CAI    HAI3    109.470    3.000
 RMC      CAK    CAI    HAI2    109.470    3.000
 RMC      CAK    CAI    HAI1    109.470    3.000
 RMC      HAI3   CAI    HAI2    109.470    3.000
 RMC      HAI3   CAI    HAI1    109.470    3.000
 RMC      HAI2   CAI    HAI1    109.470    3.000
 RMC      CAR    NAS    HAS     118.500    3.000
 RMC      CAR    NAS    CAT     120.000    3.000
 RMC      HAS    NAS    CAT     120.000    3.000
 RMC      NAS    CAT    NAL     120.000    3.000
 RMC      NAS    CAT    NAU     120.000    3.000
 RMC      NAL    CAT    NAU     120.000    3.000
 RMC      CAT    NAL    CAM     120.000    3.000
 RMC      NAL    CAM    CAN     120.000    3.000
 RMC      NAL    CAM    NAJ     120.000    3.000
 RMC      CAN    CAM    NAJ     120.000    3.000
 RMC      CAM    CAN    NAO     132.000    3.000
 RMC      CAM    CAN    CAV     120.000    3.000
 RMC      NAO    CAN    CAV     108.000    3.000
 RMC      CAN    NAO    CAX     108.000    3.000
 RMC      NAO    CAX    HAX     126.000    3.000
 RMC      NAO    CAX    NAW     108.000    3.000
 RMC      HAX    CAX    NAW     126.000    3.000
 RMC      CAX    NAW    CAZ     126.000    3.000
 RMC      CAX    NAW    CAV     108.000    3.000
 RMC      CAZ    NAW    CAV     126.000    3.000
 RMC      NAW    CAZ    HAZ     109.470    3.000
 RMC      NAW    CAZ    CBA     109.500    3.000
 RMC      NAW    CAZ    CAY     109.500    3.000
 RMC      HAZ    CAZ    CBA     108.340    3.000
 RMC      HAZ    CAZ    CAY     108.340    3.000
 RMC      CBA    CAZ    CAY     111.000    3.000
 RMC      CAZ    CBA    HBA3    109.470    3.000
 RMC      CAZ    CBA    HBA2    109.470    3.000
 RMC      CAZ    CBA    HBA1    109.470    3.000
 RMC      HBA3   CBA    HBA2    109.470    3.000
 RMC      HBA3   CBA    HBA1    109.470    3.000
 RMC      HBA2   CBA    HBA1    109.470    3.000
 RMC      CAZ    CAY    HAY3    109.470    3.000
 RMC      CAZ    CAY    HAY2    109.470    3.000
 RMC      CAZ    CAY    HAY1    109.470    3.000
 RMC      HAY3   CAY    HAY2    109.470    3.000
 RMC      HAY3   CAY    HAY1    109.470    3.000
 RMC      HAY2   CAY    HAY1    109.470    3.000
 RMC      CAN    CAV    NAU     120.000    3.000
 RMC      CAN    CAV    NAW     108.000    3.000
 RMC      NAU    CAV    NAW     132.000    3.000
 RMC      CAV    NAU    CAT     120.000    3.000
 RMC      CAM    NAJ    CBB     109.500    3.000
 RMC      CAM    NAJ    CAD     109.500    3.000
 RMC      CBB    NAJ    CAD     109.470    3.000
 RMC      NAJ    CBB    HBB3    109.470    3.000
 RMC      NAJ    CBB    HBB2    109.470    3.000
 RMC      NAJ    CBB    HBB1    109.470    3.000
 RMC      HBB3   CBB    HBB2    109.470    3.000
 RMC      HBB3   CBB    HBB1    109.470    3.000
 RMC      HBB2   CBB    HBB1    109.470    3.000
 RMC      NAJ    CAD    HAD1    109.470    3.000
 RMC      NAJ    CAD    HAD2    109.470    3.000
 RMC      NAJ    CAD    CAB     109.500    3.000
 RMC      HAD1   CAD    HAD2    107.900    3.000
 RMC      HAD1   CAD    CAB     109.470    3.000
 RMC      HAD2   CAD    CAB     109.470    3.000
 RMC      CAD    CAB    CAE     120.000    3.000
 RMC      CAD    CAB    CAC     120.000    3.000
 RMC      CAE    CAB    CAC     120.000    3.000
 RMC      CAB    CAE    HAE     120.000    3.000
 RMC      CAB    CAE    CAG     120.000    3.000
 RMC      HAE    CAE    CAG     120.000    3.000
 RMC      CAB    CAC    HAC     120.000    3.000
 RMC      CAB    CAC    CAF     120.000    3.000
 RMC      HAC    CAC    CAF     120.000    3.000
 RMC      CAC    CAF    HAF     120.000    3.000
 RMC      CAC    CAF    CAH     120.000    3.000
 RMC      HAF    CAF    CAH     120.000    3.000
 RMC      CAF    CAH    HAH     120.000    3.000
 RMC      CAF    CAH    CAG     120.000    3.000
 RMC      HAH    CAH    CAG     120.000    3.000
 RMC      CAH    CAG    HAG     120.000    3.000
 RMC      CAH    CAG    CAE     120.000    3.000
 RMC      HAG    CAG    CAE     120.000    3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 RMC      var_1    HAP    OAP    CAQ    CAR      179.998   20.000   1
 RMC      var_2    OAP    CAQ    CAR    NAS       65.012   20.000   3
 RMC      var_3    CAQ    CAR    CAK    CAI     -174.974   20.000   3
 RMC      var_4    CAR    CAK    CAI    HAI1    -179.971   20.000   3
 RMC      var_5    CAQ    CAR    NAS    CAT       84.991   20.000   3
 RMC      var_6    CAR    NAS    CAT    NAL       -0.024   20.000   1
 RMC      CONST_1  NAS    CAT    NAU    CAV      180.000    0.000   0
 RMC      CONST_2  NAS    CAT    NAL    CAM      180.000    0.000   0
 RMC      CONST_3  CAT    NAL    CAM    NAJ      180.000    0.000   0
 RMC      CONST_4  NAL    CAM    CAN    CAV        0.000    0.000   0
 RMC      CONST_5  CAM    CAN    NAO    CAX      180.000    0.000   0
 RMC      CONST_6  CAN    NAO    CAX    NAW        0.000    0.000   0
 RMC      CONST_7  NAO    CAX    NAW    CAZ      180.000    0.000   0
 RMC      var_7    CAX    NAW    CAZ    CAY      -60.012   20.000   1
 RMC      var_8    NAW    CAZ    CBA    HBA1      60.017   20.000   3
 RMC      var_9    NAW    CAZ    CAY    HAY1      60.007   20.000   3
 RMC      CONST_8  CAM    CAN    CAV    NAU        0.000    0.000   0
 RMC      CONST_9  CAN    CAV    NAW    CAX        0.000    0.000   0
 RMC      CONST_10 CAN    CAV    NAU    CAT        0.000    0.000   0
 RMC      var_10   NAL    CAM    NAJ    CAD       -0.018   20.000   1
 RMC      var_11   CAM    NAJ    CBB    HBB1    -179.942   20.000   1
 RMC      var_12   CAM    NAJ    CAD    CAB      169.962   20.000   1
 RMC      var_13   NAJ    CAD    CAB    CAC      -90.245   20.000   2
 RMC      CONST_11 CAD    CAB    CAE    CAG      180.000    0.000   0
 RMC      CONST_12 CAB    CAE    CAG    CAH        0.000    0.000   0
 RMC      CONST_13 CAD    CAB    CAC    CAF      180.000    0.000   0
 RMC      CONST_14 CAB    CAC    CAF    CAH        0.000    0.000   0
 RMC      CONST_15 CAC    CAF    CAH    CAG        0.000    0.000   0
 RMC      CONST_16 CAF    CAH    CAG    CAE        0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 RMC      chir_01  CAR    CAQ    CAK    NAS       negativ
 RMC      chir_02  CAZ    NAW    CAY    CBA       negativ
 RMC      chir_03  NAJ    CAM    CAD    CBB       positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RMC      plan-1    NAS       0.020
 RMC      plan-1    CAR       0.020
 RMC      plan-1    CAT       0.020
 RMC      plan-1    HAS       0.020
 RMC      plan-2    CAT       0.020
 RMC      plan-2    NAS       0.020
 RMC      plan-2    NAU       0.020
 RMC      plan-2    NAL       0.020
 RMC      plan-2    CAM       0.020
 RMC      plan-2    CAV       0.020
 RMC      plan-2    NAW       0.020
 RMC      plan-2    CAN       0.020
 RMC      plan-2    CAX       0.020
 RMC      plan-2    NAO       0.020
 RMC      plan-2    CAZ       0.020
 RMC      plan-2    HAX       0.020
 RMC      plan-2    NAJ       0.020
 RMC      plan-2    HAS       0.020
 RMC      plan-3    CAE       0.020
 RMC      plan-3    CAG       0.020
 RMC      plan-3    CAB       0.020
 RMC      plan-3    HAE       0.020
 RMC      plan-3    CAH       0.020
 RMC      plan-3    CAF       0.020
 RMC      plan-3    CAC       0.020
 RMC      plan-3    HAG       0.020
 RMC      plan-3    HAH       0.020
 RMC      plan-3    HAF       0.020
 RMC      plan-3    HAC       0.020
 RMC      plan-3    CAD       0.020
# ------------------------------------------------------
