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
R6C      R6C '(2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9' non-polymer        51  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R6C
#
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
 R6C           OAP    O    OH1       0.000      0.000    0.000    0.000
 R6C           HAP    H    H         0.000      0.385   -0.398    0.793
 R6C           CAQ    C    CH2       0.000     -1.255    0.600    0.330
 R6C           HAQ1   H    H         0.000     -1.101    1.370    1.088
 R6C           HAQ2   H    H         0.000     -1.931   -0.163    0.720
 R6C           CAR    C    CH1       0.000     -1.864    1.231   -0.924
 R6C           HAR    H    H         0.000     -2.783    1.769   -0.653
 R6C           CAK    C    CH2       0.000     -0.864    2.209   -1.540
 R6C           HAK1   H    H         0.000      0.014    1.660   -1.889
 R6C           HAK2   H    H         0.000     -0.559    2.940   -0.788
 R6C           CAI    C    CH3       0.000     -1.518    2.932   -2.720
 R6C           HAI3   H    H         0.000     -2.371    3.465   -2.384
 R6C           HAI2   H    H         0.000     -0.828    3.613   -3.150
 R6C           HAI1   H    H         0.000     -1.814    2.225   -3.453
 R6C           NAS    N    NH1       0.000     -2.181    0.179   -1.894
 R6C           HAS    H    H         0.000     -1.520   -0.050   -2.623
 R6C           CAT    C    CR6       0.000     -3.385   -0.500   -1.812
 R6C           NAL    N    NRD6      0.000     -4.236   -0.180   -0.844
 R6C           CAM    C    CR6       0.000     -5.401   -0.802   -0.723
 R6C           CAN    C    CR56      0.000     -5.724   -1.812   -1.642
 R6C           NAO    N    NRD5      0.000     -6.788   -2.633   -1.820
 R6C           CAX    C    CR15      0.000     -6.575   -3.403   -2.847
 R6C           HAX    H    H         0.000     -7.263   -4.155   -3.213
 R6C           NAW    N    NR5       0.000     -5.357   -3.122   -3.394
 R6C           CAZ    C    CH1       0.000     -4.760   -3.777   -4.562
 R6C           HAZ    H    H         0.000     -3.773   -3.337   -4.763
 R6C           CBA    C    CH3       0.000     -5.666   -3.575   -5.778
 R6C           HBA3   H    H         0.000     -5.775   -2.539   -5.971
 R6C           HBA2   H    H         0.000     -5.236   -4.047   -6.622
 R6C           HBA1   H    H         0.000     -6.618   -3.998   -5.584
 R6C           CAY    C    CH3       0.000     -4.604   -5.273   -4.284
 R6C           HAY3   H    H         0.000     -4.173   -5.746   -5.128
 R6C           HAY2   H    H         0.000     -3.977   -5.413   -3.442
 R6C           HAY1   H    H         0.000     -5.555   -5.698   -4.090
 R6C           CAV    C    CR56      0.000     -4.793   -2.117   -2.651
 R6C           NAU    N    NRD6      0.000     -3.651   -1.441   -2.702
 R6C           OAJ    O    O2        0.000     -6.263   -0.469    0.268
 R6C           CAD    C    CH2       0.000     -5.644    0.579    1.019
 R6C           HAD1   H    H         0.000     -5.455    1.432    0.364
 R6C           HAD2   H    H         0.000     -4.698    0.221    1.430
 R6C           CAE    C    CR6       0.000     -6.556    0.997    2.143
 R6C           CAB    C    CR16      0.000     -7.479    2.007    1.945
 R6C           HAB    H    H         0.000     -7.545    2.499    0.982
 R6C           CAC    C    CR16      0.000     -8.319    2.389    2.974
 R6C           HAC    H    H         0.000     -9.047    3.175    2.816
 R6C           CAF    C    CR16      0.000     -8.229    1.767    4.205
 R6C           HAF    H    H         0.000     -8.884    2.068    5.012
 R6C           CAH    C    CR16      0.000     -7.303    0.761    4.405
 R6C           HAH    H    H         0.000     -7.233    0.274    5.370
 R6C           CAG    C    CR16      0.000     -6.466    0.376    3.374
 R6C           HAG    H    H         0.000     -5.741   -0.412    3.532
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
 R6C      OAP    n/a    CAQ    START
 R6C      HAP    OAP    .      .
 R6C      CAQ    OAP    CAR    .
 R6C      HAQ1   CAQ    .      .
 R6C      HAQ2   CAQ    .      .
 R6C      CAR    CAQ    NAS    .
 R6C      HAR    CAR    .      .
 R6C      CAK    CAR    CAI    .
 R6C      HAK1   CAK    .      .
 R6C      HAK2   CAK    .      .
 R6C      CAI    CAK    HAI1   .
 R6C      HAI3   CAI    .      .
 R6C      HAI2   CAI    .      .
 R6C      HAI1   CAI    .      .
 R6C      NAS    CAR    CAT    .
 R6C      HAS    NAS    .      .
 R6C      CAT    NAS    NAL    .
 R6C      NAL    CAT    CAM    .
 R6C      CAM    NAL    OAJ    .
 R6C      CAN    CAM    CAV    .
 R6C      NAO    CAN    CAX    .
 R6C      CAX    NAO    NAW    .
 R6C      HAX    CAX    .      .
 R6C      NAW    CAX    CAZ    .
 R6C      CAZ    NAW    CAY    .
 R6C      HAZ    CAZ    .      .
 R6C      CBA    CAZ    HBA1   .
 R6C      HBA3   CBA    .      .
 R6C      HBA2   CBA    .      .
 R6C      HBA1   CBA    .      .
 R6C      CAY    CAZ    HAY1   .
 R6C      HAY3   CAY    .      .
 R6C      HAY2   CAY    .      .
 R6C      HAY1   CAY    .      .
 R6C      CAV    CAN    NAU    .
 R6C      NAU    CAV    .      .
 R6C      OAJ    CAM    CAD    .
 R6C      CAD    OAJ    CAE    .
 R6C      HAD1   CAD    .      .
 R6C      HAD2   CAD    .      .
 R6C      CAE    CAD    CAB    .
 R6C      CAB    CAE    CAC    .
 R6C      HAB    CAB    .      .
 R6C      CAC    CAB    CAF    .
 R6C      HAC    CAC    .      .
 R6C      CAF    CAC    CAH    .
 R6C      HAF    CAF    .      .
 R6C      CAH    CAF    CAG    .
 R6C      HAH    CAH    .      .
 R6C      CAG    CAH    HAG    .
 R6C      HAG    CAG    .      END
 R6C      CAT    NAU    .    ADD
 R6C      CAV    NAW    .    ADD
 R6C      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
 R6C      CAQ    OAP       single      1.432    0.020
 R6C      HAP    OAP       single      0.967    0.020
 R6C      CAR    CAQ       single      1.524    0.020
 R6C      HAQ1   CAQ       single      1.092    0.020
 R6C      HAQ2   CAQ       single      1.092    0.020
 R6C      CAK    CAR       single      1.524    0.020
 R6C      NAS    CAR       single      1.450    0.020
 R6C      HAR    CAR       single      1.099    0.020
 R6C      CAI    CAK       single      1.513    0.020
 R6C      HAK1   CAK       single      1.092    0.020
 R6C      HAK2   CAK       single      1.092    0.020
 R6C      HAI1   CAI       single      1.059    0.020
 R6C      HAI2   CAI       single      1.059    0.020
 R6C      HAI3   CAI       single      1.059    0.020
 R6C      CAT    NAS       single      1.350    0.020
 R6C      HAS    NAS       single      1.010    0.020
 R6C      CAT    NAU       double      1.350    0.020
 R6C      NAL    CAT       single      1.350    0.020
 R6C      NAU    CAV       single      1.355    0.020
 R6C      CAV    NAW       single      1.337    0.020
 R6C      CAV    CAN       double      1.490    0.020
 R6C      CAZ    NAW       single      1.485    0.020
 R6C      NAW    CAX       single      1.337    0.020
 R6C      CAY    CAZ       single      1.524    0.020
 R6C      CBA    CAZ       single      1.524    0.020
 R6C      HAZ    CAZ       single      1.099    0.020
 R6C      HAY1   CAY       single      1.059    0.020
 R6C      HAY2   CAY       single      1.059    0.020
 R6C      HAY3   CAY       single      1.059    0.020
 R6C      HBA1   CBA       single      1.059    0.020
 R6C      HBA2   CBA       single      1.059    0.020
 R6C      HBA3   CBA       single      1.059    0.020
 R6C      CAX    NAO       double      1.350    0.020
 R6C      HAX    CAX       single      1.083    0.020
 R6C      NAO    CAN       single      1.350    0.020
 R6C      CAN    CAM       single      1.490    0.020
 R6C      CAM    NAL       double      1.350    0.020
 R6C      OAJ    CAM       single      1.370    0.020
 R6C      CAD    OAJ       single      1.426    0.020
 R6C      CAE    CAD       single      1.511    0.020
 R6C      HAD1   CAD       single      1.092    0.020
 R6C      HAD2   CAD       single      1.092    0.020
 R6C      CAE    CAG       single      1.390    0.020
 R6C      CAB    CAE       double      1.390    0.020
 R6C      CAG    CAH       double      1.390    0.020
 R6C      HAG    CAG       single      1.083    0.020
 R6C      CAH    CAF       single      1.390    0.020
 R6C      HAH    CAH       single      1.083    0.020
 R6C      CAF    CAC       double      1.390    0.020
 R6C      HAF    CAF       single      1.083    0.020
 R6C      CAC    CAB       single      1.390    0.020
 R6C      HAC    CAC       single      1.083    0.020
 R6C      HAB    CAB       single      1.083    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
 R6C      HAP    OAP    CAQ     109.470    3.000
 R6C      OAP    CAQ    HAQ1    109.470    3.000
 R6C      OAP    CAQ    HAQ2    109.470    3.000
 R6C      OAP    CAQ    CAR     109.470    3.000
 R6C      HAQ1   CAQ    HAQ2    107.900    3.000
 R6C      HAQ1   CAQ    CAR     109.470    3.000
 R6C      HAQ2   CAQ    CAR     109.470    3.000
 R6C      CAQ    CAR    HAR     108.340    3.000
 R6C      CAQ    CAR    CAK     109.470    3.000
 R6C      CAQ    CAR    NAS     110.000    3.000
 R6C      HAR    CAR    CAK     108.340    3.000
 R6C      HAR    CAR    NAS     108.550    3.000
 R6C      CAK    CAR    NAS     110.000    3.000
 R6C      CAR    CAK    HAK1    109.470    3.000
 R6C      CAR    CAK    HAK2    109.470    3.000
 R6C      CAR    CAK    CAI     111.000    3.000
 R6C      HAK1   CAK    HAK2    107.900    3.000
 R6C      HAK1   CAK    CAI     109.470    3.000
 R6C      HAK2   CAK    CAI     109.470    3.000
 R6C      CAK    CAI    HAI3    109.470    3.000
 R6C      CAK    CAI    HAI2    109.470    3.000
 R6C      CAK    CAI    HAI1    109.470    3.000
 R6C      HAI3   CAI    HAI2    109.470    3.000
 R6C      HAI3   CAI    HAI1    109.470    3.000
 R6C      HAI2   CAI    HAI1    109.470    3.000
 R6C      CAR    NAS    HAS     118.500    3.000
 R6C      CAR    NAS    CAT     120.000    3.000
 R6C      HAS    NAS    CAT     120.000    3.000
 R6C      NAS    CAT    NAL     120.000    3.000
 R6C      NAS    CAT    NAU     120.000    3.000
 R6C      NAL    CAT    NAU     120.000    3.000
 R6C      CAT    NAL    CAM     120.000    3.000
 R6C      NAL    CAM    CAN     120.000    3.000
 R6C      NAL    CAM    OAJ     120.000    3.000
 R6C      CAN    CAM    OAJ     120.000    3.000
 R6C      CAM    CAN    NAO     132.000    3.000
 R6C      CAM    CAN    CAV     120.000    3.000
 R6C      NAO    CAN    CAV     108.000    3.000
 R6C      CAN    NAO    CAX     108.000    3.000
 R6C      NAO    CAX    HAX     126.000    3.000
 R6C      NAO    CAX    NAW     108.000    3.000
 R6C      HAX    CAX    NAW     126.000    3.000
 R6C      CAX    NAW    CAZ     126.000    3.000
 R6C      CAX    NAW    CAV     108.000    3.000
 R6C      CAZ    NAW    CAV     126.000    3.000
 R6C      NAW    CAZ    HAZ     109.470    3.000
 R6C      NAW    CAZ    CBA     109.500    3.000
 R6C      NAW    CAZ    CAY     109.500    3.000
 R6C      HAZ    CAZ    CBA     108.340    3.000
 R6C      HAZ    CAZ    CAY     108.340    3.000
 R6C      CBA    CAZ    CAY     111.000    3.000
 R6C      CAZ    CBA    HBA3    109.470    3.000
 R6C      CAZ    CBA    HBA2    109.470    3.000
 R6C      CAZ    CBA    HBA1    109.470    3.000
 R6C      HBA3   CBA    HBA2    109.470    3.000
 R6C      HBA3   CBA    HBA1    109.470    3.000
 R6C      HBA2   CBA    HBA1    109.470    3.000
 R6C      CAZ    CAY    HAY3    109.470    3.000
 R6C      CAZ    CAY    HAY2    109.470    3.000
 R6C      CAZ    CAY    HAY1    109.470    3.000
 R6C      HAY3   CAY    HAY2    109.470    3.000
 R6C      HAY3   CAY    HAY1    109.470    3.000
 R6C      HAY2   CAY    HAY1    109.470    3.000
 R6C      CAN    CAV    NAU     120.000    3.000
 R6C      CAN    CAV    NAW     108.000    3.000
 R6C      NAU    CAV    NAW     132.000    3.000
 R6C      CAV    NAU    CAT     120.000    3.000
 R6C      CAM    OAJ    CAD     120.000    3.000
 R6C      OAJ    CAD    HAD1    109.470    3.000
 R6C      OAJ    CAD    HAD2    109.470    3.000
 R6C      OAJ    CAD    CAE     109.470    3.000
 R6C      HAD1   CAD    HAD2    107.900    3.000
 R6C      HAD1   CAD    CAE     109.470    3.000
 R6C      HAD2   CAD    CAE     109.470    3.000
 R6C      CAD    CAE    CAB     120.000    3.000
 R6C      CAD    CAE    CAG     120.000    3.000
 R6C      CAB    CAE    CAG     120.000    3.000
 R6C      CAE    CAB    HAB     120.000    3.000
 R6C      CAE    CAB    CAC     120.000    3.000
 R6C      HAB    CAB    CAC     120.000    3.000
 R6C      CAB    CAC    HAC     120.000    3.000
 R6C      CAB    CAC    CAF     120.000    3.000
 R6C      HAC    CAC    CAF     120.000    3.000
 R6C      CAC    CAF    HAF     120.000    3.000
 R6C      CAC    CAF    CAH     120.000    3.000
 R6C      HAF    CAF    CAH     120.000    3.000
 R6C      CAF    CAH    HAH     120.000    3.000
 R6C      CAF    CAH    CAG     120.000    3.000
 R6C      HAH    CAH    CAG     120.000    3.000
 R6C      CAH    CAG    HAG     120.000    3.000
 R6C      CAH    CAG    CAE     120.000    3.000
 R6C      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
 R6C      var_1    HAP    OAP    CAQ    CAR      179.957   20.000   1
 R6C      var_2    OAP    CAQ    CAR    NAS       65.024   20.000   3
 R6C      var_3    CAQ    CAR    CAK    CAI     -174.979   20.000   3
 R6C      var_4    CAR    CAK    CAI    HAI1     -60.055   20.000   3
 R6C      var_5    CAQ    CAR    NAS    CAT       85.006   20.000   3
 R6C      var_6    CAR    NAS    CAT    NAL       -0.027   20.000   1
 R6C      CONST_1  NAS    CAT    NAU    CAV      180.000    0.000   0
 R6C      CONST_2  NAS    CAT    NAL    CAM      180.000    0.000   0
 R6C      CONST_3  CAT    NAL    CAM    OAJ      180.000    0.000   0
 R6C      CONST_4  NAL    CAM    CAN    CAV        0.000    0.000   0
 R6C      CONST_5  CAM    CAN    NAO    CAX      180.000    0.000   0
 R6C      CONST_6  CAN    NAO    CAX    NAW        0.000    0.000   0
 R6C      CONST_7  NAO    CAX    NAW    CAZ      180.000    0.000   0
 R6C      var_7    CAX    NAW    CAZ    CAY      -59.994   20.000   1
 R6C      var_8    NAW    CAZ    CBA    HBA1     -60.026   20.000   3
 R6C      var_9    NAW    CAZ    CAY    HAY1      60.015   20.000   3
 R6C      CONST_8  CAM    CAN    CAV    NAU        0.000    0.000   0
 R6C      CONST_9  CAN    CAV    NAW    CAX        0.000    0.000   0
 R6C      CONST_10 CAN    CAV    NAU    CAT        0.000    0.000   0
 R6C      var_10   NAL    CAM    OAJ    CAD        0.007   20.000   1
 R6C      var_11   CAM    OAJ    CAD    CAE      179.995   20.000   1
 R6C      var_12   OAJ    CAD    CAE    CAB      -90.268   20.000   2
 R6C      CONST_11 CAD    CAE    CAG    CAH      180.000    0.000   0
 R6C      CONST_12 CAD    CAE    CAB    CAC      180.000    0.000   0
 R6C      CONST_13 CAE    CAB    CAC    CAF        0.000    0.000   0
 R6C      CONST_14 CAB    CAC    CAF    CAH        0.000    0.000   0
 R6C      CONST_15 CAC    CAF    CAH    CAG        0.000    0.000   0
 R6C      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
 R6C      chir_01  CAR    CAQ    CAK    NAS       negativ
 R6C      chir_02  CAZ    NAW    CAY    CBA       negativ
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
 R6C      plan-1    NAS       0.020
 R6C      plan-1    CAR       0.020
 R6C      plan-1    CAT       0.020
 R6C      plan-1    HAS       0.020
 R6C      plan-2    CAT       0.020
 R6C      plan-2    NAS       0.020
 R6C      plan-2    NAU       0.020
 R6C      plan-2    NAL       0.020
 R6C      plan-2    CAM       0.020
 R6C      plan-2    CAV       0.020
 R6C      plan-2    NAW       0.020
 R6C      plan-2    CAN       0.020
 R6C      plan-2    CAX       0.020
 R6C      plan-2    NAO       0.020
 R6C      plan-2    CAZ       0.020
 R6C      plan-2    HAX       0.020
 R6C      plan-2    OAJ       0.020
 R6C      plan-2    HAS       0.020
 R6C      plan-3    CAE       0.020
 R6C      plan-3    CAD       0.020
 R6C      plan-3    CAG       0.020
 R6C      plan-3    CAB       0.020
 R6C      plan-3    CAH       0.020
 R6C      plan-3    CAF       0.020
 R6C      plan-3    CAC       0.020
 R6C      plan-3    HAG       0.020
 R6C      plan-3    HAH       0.020
 R6C      plan-3    HAF       0.020
 R6C      plan-3    HAC       0.020
 R6C      plan-3    HAB       0.020
# ------------------------------------------------------
