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
RRC      RRC 'R-ROSCOVITINE                       ' non-polymer        52  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RRC
#
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
 RRC           OAP    O    OH1       0.000      0.000    0.000    0.000
 RRC           HAP    H    H         0.000      0.470   -0.794    0.289
 RRC           CAQ    C    CH2       0.000     -0.979    0.355    0.978
 RRC           HAQ1   H    H         0.000     -0.486    0.550    1.932
 RRC           HAQ2   H    H         0.000     -1.688   -0.466    1.097
 RRC           CAR    C    CH1       0.000     -1.723    1.611    0.521
 RRC           HAR    H    H         0.000     -2.476    1.884    1.273
 RRC           CAK    C    CH2       0.000     -0.728    2.761    0.354
 RRC           HAK1   H    H         0.000      0.021    2.488   -0.392
 RRC           HAK2   H    H         0.000     -0.234    2.955    1.309
 RRC           CAI    C    CH3       0.000     -1.471    4.017   -0.103
 RRC           HAI3   H    H         0.000     -1.951    3.831   -1.029
 RRC           HAI2   H    H         0.000     -2.198    4.285    0.621
 RRC           HAI1   H    H         0.000     -0.783    4.816   -0.219
 RRC           NAS    N    NH1       0.000     -2.385    1.349   -0.759
 RRC           HAS    H    H         0.000     -1.897    1.528   -1.625
 RRC           CAT    C    CR6       0.000     -3.679    0.855   -0.782
 RRC           NAL    N    NRD6      0.000     -4.298    0.629    0.370
 RRC           CAM    C    CR6       0.000     -5.538    0.157    0.400
 RRC           CAN    C    CR56      0.000     -6.189   -0.102   -0.818
 RRC           NAO    N    NRD5      0.000     -7.414   -0.572   -1.160
 RRC           CAX    C    CR15      0.000     -7.512   -0.620   -2.457
 RRC           HAX    H    H         0.000     -8.384   -0.958   -3.002
 RRC           NAW    N    NR5       0.000     -6.353   -0.182   -3.028
 RRC           CAZ    C    CH1       0.000     -6.075   -0.088   -4.463
 RRC           HAZ    H    H         0.000     -5.058    0.300   -4.615
 RRC           CBA    C    CH3       0.000     -7.083    0.858   -5.116
 RRC           HBA3   H    H         0.000     -7.003    1.819   -4.678
 RRC           HBA2   H    H         0.000     -6.884    0.927   -6.154
 RRC           HBA1   H    H         0.000     -8.064    0.485   -4.971
 RRC           CAY    C    CH3       0.000     -6.192   -1.475   -5.098
 RRC           HAY3   H    H         0.000     -5.494   -2.132   -4.647
 RRC           HAY2   H    H         0.000     -7.173   -1.850   -4.953
 RRC           HAY1   H    H         0.000     -5.992   -1.408   -6.136
 RRC           CAV    C    CR56      0.000     -5.495    0.153   -2.012
 RRC           NAU    N    NRD6      0.000     -4.257    0.631   -1.951
 RRC           NAJ    N    NH1       0.000     -6.176   -0.077    1.605
 RRC           HAJ    H    H         0.000     -7.119   -0.437    1.615
 RRC           CAD    C    CH2       0.000     -5.483    0.198    2.866
 RRC           HAD1   H    H         0.000     -5.213    1.256    2.908
 RRC           HAD2   H    H         0.000     -4.578   -0.410    2.923
 RRC           CAE    C    CR6       0.000     -6.389   -0.137    4.022
 RRC           CAB    C    CR16      0.000     -7.227    0.829    4.546
 RRC           HAB    H    H         0.000     -7.229    1.829    4.128
 RRC           CAC    C    CR16      0.000     -8.062    0.521    5.603
 RRC           HAC    H    H         0.000     -8.724    1.276    6.010
 RRC           CAF    C    CR16      0.000     -8.052   -0.753    6.142
 RRC           HAF    H    H         0.000     -8.704   -0.994    6.973
 RRC           CAH    C    CR16      0.000     -7.211   -1.717    5.622
 RRC           HAH    H    H         0.000     -7.203   -2.714    6.045
 RRC           CAG    C    CR16      0.000     -6.379   -1.409    4.562
 RRC           HAG    H    H         0.000     -5.719   -2.165    4.154
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
 RRC      OAP    n/a    CAQ    START
 RRC      HAP    OAP    .      .
 RRC      CAQ    OAP    CAR    .
 RRC      HAQ1   CAQ    .      .
 RRC      HAQ2   CAQ    .      .
 RRC      CAR    CAQ    NAS    .
 RRC      HAR    CAR    .      .
 RRC      CAK    CAR    CAI    .
 RRC      HAK1   CAK    .      .
 RRC      HAK2   CAK    .      .
 RRC      CAI    CAK    HAI1   .
 RRC      HAI3   CAI    .      .
 RRC      HAI2   CAI    .      .
 RRC      HAI1   CAI    .      .
 RRC      NAS    CAR    CAT    .
 RRC      HAS    NAS    .      .
 RRC      CAT    NAS    NAL    .
 RRC      NAL    CAT    CAM    .
 RRC      CAM    NAL    NAJ    .
 RRC      CAN    CAM    CAV    .
 RRC      NAO    CAN    CAX    .
 RRC      CAX    NAO    NAW    .
 RRC      HAX    CAX    .      .
 RRC      NAW    CAX    CAZ    .
 RRC      CAZ    NAW    CAY    .
 RRC      HAZ    CAZ    .      .
 RRC      CBA    CAZ    HBA1   .
 RRC      HBA3   CBA    .      .
 RRC      HBA2   CBA    .      .
 RRC      HBA1   CBA    .      .
 RRC      CAY    CAZ    HAY1   .
 RRC      HAY3   CAY    .      .
 RRC      HAY2   CAY    .      .
 RRC      HAY1   CAY    .      .
 RRC      CAV    CAN    NAU    .
 RRC      NAU    CAV    .      .
 RRC      NAJ    CAM    CAD    .
 RRC      HAJ    NAJ    .      .
 RRC      CAD    NAJ    CAE    .
 RRC      HAD1   CAD    .      .
 RRC      HAD2   CAD    .      .
 RRC      CAE    CAD    CAB    .
 RRC      CAB    CAE    CAC    .
 RRC      HAB    CAB    .      .
 RRC      CAC    CAB    CAF    .
 RRC      HAC    CAC    .      .
 RRC      CAF    CAC    CAH    .
 RRC      HAF    CAF    .      .
 RRC      CAH    CAF    CAG    .
 RRC      HAH    CAH    .      .
 RRC      CAG    CAH    HAG    .
 RRC      HAG    CAG    .      END
 RRC      CAT    NAU    .    ADD
 RRC      CAV    NAW    .    ADD
 RRC      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
 RRC      CAQ    OAP       single      1.432    0.020
 RRC      HAP    OAP       single      0.967    0.020
 RRC      CAR    CAQ       single      1.524    0.020
 RRC      HAQ1   CAQ       single      1.092    0.020
 RRC      HAQ2   CAQ       single      1.092    0.020
 RRC      CAK    CAR       single      1.524    0.020
 RRC      NAS    CAR       single      1.450    0.020
 RRC      HAR    CAR       single      1.099    0.020
 RRC      CAI    CAK       single      1.513    0.020
 RRC      HAK1   CAK       single      1.092    0.020
 RRC      HAK2   CAK       single      1.092    0.020
 RRC      HAI1   CAI       single      1.059    0.020
 RRC      HAI2   CAI       single      1.059    0.020
 RRC      HAI3   CAI       single      1.059    0.020
 RRC      CAT    NAS       single      1.350    0.020
 RRC      HAS    NAS       single      1.010    0.020
 RRC      CAT    NAU       double      1.350    0.020
 RRC      NAL    CAT       single      1.350    0.020
 RRC      NAU    CAV       single      1.355    0.020
 RRC      CAV    NAW       single      1.337    0.020
 RRC      CAV    CAN       double      1.490    0.020
 RRC      CAZ    NAW       single      1.485    0.020
 RRC      NAW    CAX       single      1.337    0.020
 RRC      CAY    CAZ       single      1.524    0.020
 RRC      CBA    CAZ       single      1.524    0.020
 RRC      HAZ    CAZ       single      1.099    0.020
 RRC      HAY1   CAY       single      1.059    0.020
 RRC      HAY2   CAY       single      1.059    0.020
 RRC      HAY3   CAY       single      1.059    0.020
 RRC      HBA1   CBA       single      1.059    0.020
 RRC      HBA2   CBA       single      1.059    0.020
 RRC      HBA3   CBA       single      1.059    0.020
 RRC      CAX    NAO       double      1.350    0.020
 RRC      HAX    CAX       single      1.083    0.020
 RRC      NAO    CAN       single      1.350    0.020
 RRC      CAN    CAM       single      1.490    0.020
 RRC      CAM    NAL       double      1.350    0.020
 RRC      NAJ    CAM       single      1.350    0.020
 RRC      CAD    NAJ       single      1.450    0.020
 RRC      HAJ    NAJ       single      1.010    0.020
 RRC      CAE    CAD       single      1.511    0.020
 RRC      HAD1   CAD       single      1.092    0.020
 RRC      HAD2   CAD       single      1.092    0.020
 RRC      CAE    CAG       double      1.390    0.020
 RRC      CAB    CAE       single      1.390    0.020
 RRC      CAG    CAH       single      1.390    0.020
 RRC      HAG    CAG       single      1.083    0.020
 RRC      CAH    CAF       double      1.390    0.020
 RRC      HAH    CAH       single      1.083    0.020
 RRC      CAF    CAC       single      1.390    0.020
 RRC      HAF    CAF       single      1.083    0.020
 RRC      CAC    CAB       double      1.390    0.020
 RRC      HAC    CAC       single      1.083    0.020
 RRC      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
 RRC      HAP    OAP    CAQ     109.470    3.000
 RRC      OAP    CAQ    HAQ1    109.470    3.000
 RRC      OAP    CAQ    HAQ2    109.470    3.000
 RRC      OAP    CAQ    CAR     109.470    3.000
 RRC      HAQ1   CAQ    HAQ2    107.900    3.000
 RRC      HAQ1   CAQ    CAR     109.470    3.000
 RRC      HAQ2   CAQ    CAR     109.470    3.000
 RRC      CAQ    CAR    HAR     108.340    3.000
 RRC      CAQ    CAR    CAK     109.470    3.000
 RRC      CAQ    CAR    NAS     110.000    3.000
 RRC      HAR    CAR    CAK     108.340    3.000
 RRC      HAR    CAR    NAS     108.550    3.000
 RRC      CAK    CAR    NAS     110.000    3.000
 RRC      CAR    CAK    HAK1    109.470    3.000
 RRC      CAR    CAK    HAK2    109.470    3.000
 RRC      CAR    CAK    CAI     111.000    3.000
 RRC      HAK1   CAK    HAK2    107.900    3.000
 RRC      HAK1   CAK    CAI     109.470    3.000
 RRC      HAK2   CAK    CAI     109.470    3.000
 RRC      CAK    CAI    HAI3    109.470    3.000
 RRC      CAK    CAI    HAI2    109.470    3.000
 RRC      CAK    CAI    HAI1    109.470    3.000
 RRC      HAI3   CAI    HAI2    109.470    3.000
 RRC      HAI3   CAI    HAI1    109.470    3.000
 RRC      HAI2   CAI    HAI1    109.470    3.000
 RRC      CAR    NAS    HAS     118.500    3.000
 RRC      CAR    NAS    CAT     120.000    3.000
 RRC      HAS    NAS    CAT     120.000    3.000
 RRC      NAS    CAT    NAL     120.000    3.000
 RRC      NAS    CAT    NAU     120.000    3.000
 RRC      NAL    CAT    NAU     120.000    3.000
 RRC      CAT    NAL    CAM     120.000    3.000
 RRC      NAL    CAM    CAN     120.000    3.000
 RRC      NAL    CAM    NAJ     120.000    3.000
 RRC      CAN    CAM    NAJ     120.000    3.000
 RRC      CAM    CAN    NAO     132.000    3.000
 RRC      CAM    CAN    CAV     120.000    3.000
 RRC      NAO    CAN    CAV     108.000    3.000
 RRC      CAN    NAO    CAX     108.000    3.000
 RRC      NAO    CAX    HAX     126.000    3.000
 RRC      NAO    CAX    NAW     108.000    3.000
 RRC      HAX    CAX    NAW     126.000    3.000
 RRC      CAX    NAW    CAZ     126.000    3.000
 RRC      CAX    NAW    CAV     108.000    3.000
 RRC      CAZ    NAW    CAV     126.000    3.000
 RRC      NAW    CAZ    HAZ     109.470    3.000
 RRC      NAW    CAZ    CBA     109.500    3.000
 RRC      NAW    CAZ    CAY     109.500    3.000
 RRC      HAZ    CAZ    CBA     108.340    3.000
 RRC      HAZ    CAZ    CAY     108.340    3.000
 RRC      CBA    CAZ    CAY     111.000    3.000
 RRC      CAZ    CBA    HBA3    109.470    3.000
 RRC      CAZ    CBA    HBA2    109.470    3.000
 RRC      CAZ    CBA    HBA1    109.470    3.000
 RRC      HBA3   CBA    HBA2    109.470    3.000
 RRC      HBA3   CBA    HBA1    109.470    3.000
 RRC      HBA2   CBA    HBA1    109.470    3.000
 RRC      CAZ    CAY    HAY3    109.470    3.000
 RRC      CAZ    CAY    HAY2    109.470    3.000
 RRC      CAZ    CAY    HAY1    109.470    3.000
 RRC      HAY3   CAY    HAY2    109.470    3.000
 RRC      HAY3   CAY    HAY1    109.470    3.000
 RRC      HAY2   CAY    HAY1    109.470    3.000
 RRC      CAN    CAV    NAU     120.000    3.000
 RRC      CAN    CAV    NAW     108.000    3.000
 RRC      NAU    CAV    NAW     132.000    3.000
 RRC      CAV    NAU    CAT     120.000    3.000
 RRC      CAM    NAJ    HAJ     120.000    3.000
 RRC      CAM    NAJ    CAD     120.000    3.000
 RRC      HAJ    NAJ    CAD     118.500    3.000
 RRC      NAJ    CAD    HAD1    109.470    3.000
 RRC      NAJ    CAD    HAD2    109.470    3.000
 RRC      NAJ    CAD    CAE     109.500    3.000
 RRC      HAD1   CAD    HAD2    107.900    3.000
 RRC      HAD1   CAD    CAE     109.470    3.000
 RRC      HAD2   CAD    CAE     109.470    3.000
 RRC      CAD    CAE    CAB     120.000    3.000
 RRC      CAD    CAE    CAG     120.000    3.000
 RRC      CAB    CAE    CAG     120.000    3.000
 RRC      CAE    CAB    HAB     120.000    3.000
 RRC      CAE    CAB    CAC     120.000    3.000
 RRC      HAB    CAB    CAC     120.000    3.000
 RRC      CAB    CAC    HAC     120.000    3.000
 RRC      CAB    CAC    CAF     120.000    3.000
 RRC      HAC    CAC    CAF     120.000    3.000
 RRC      CAC    CAF    HAF     120.000    3.000
 RRC      CAC    CAF    CAH     120.000    3.000
 RRC      HAF    CAF    CAH     120.000    3.000
 RRC      CAF    CAH    HAH     120.000    3.000
 RRC      CAF    CAH    CAG     120.000    3.000
 RRC      HAH    CAH    CAG     120.000    3.000
 RRC      CAH    CAG    HAG     120.000    3.000
 RRC      CAH    CAG    CAE     120.000    3.000
 RRC      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
 RRC      var_1    HAP    OAP    CAQ    CAR     -179.960   20.000   1
 RRC      var_2    OAP    CAQ    CAR    NAS       60.002   20.000   3
 RRC      var_3    CAQ    CAR    CAK    CAI     -179.979   20.000   3
 RRC      var_4    CAR    CAK    CAI    HAI1    -179.997   20.000   3
 RRC      var_5    CAQ    CAR    NAS    CAT       89.986   20.000   3
 RRC      var_6    CAR    NAS    CAT    NAL        0.021   20.000   1
 RRC      CONST_1  NAS    CAT    NAU    CAV      180.000    0.000   0
 RRC      CONST_2  NAS    CAT    NAL    CAM      180.000    0.000   0
 RRC      CONST_3  CAT    NAL    CAM    NAJ      180.000    0.000   0
 RRC      CONST_4  NAL    CAM    CAN    CAV        0.000    0.000   0
 RRC      CONST_5  CAM    CAN    NAO    CAX      180.000    0.000   0
 RRC      CONST_6  CAN    NAO    CAX    NAW        0.000    0.000   0
 RRC      CONST_7  NAO    CAX    NAW    CAZ      180.000    0.000   0
 RRC      var_7    CAX    NAW    CAZ    CAY      -59.999   20.000   1
 RRC      var_8    NAW    CAZ    CBA    HBA1     -59.974   20.000   3
 RRC      var_9    NAW    CAZ    CAY    HAY1     179.980   20.000   3
 RRC      CONST_8  CAM    CAN    CAV    NAU        0.000    0.000   0
 RRC      CONST_9  CAN    CAV    NAW    CAX        0.000    0.000   0
 RRC      CONST_10 CAN    CAV    NAU    CAT        0.000    0.000   0
 RRC      var_10   NAL    CAM    NAJ    CAD        0.055   20.000   1
 RRC      var_11   CAM    NAJ    CAD    CAE      179.962   20.000   3
 RRC      var_12   NAJ    CAD    CAE    CAB      -90.271   20.000   2
 RRC      CONST_11 CAD    CAE    CAG    CAH      180.000    0.000   0
 RRC      CONST_12 CAD    CAE    CAB    CAC      180.000    0.000   0
 RRC      CONST_13 CAE    CAB    CAC    CAF        0.000    0.000   0
 RRC      CONST_14 CAB    CAC    CAF    CAH        0.000    0.000   0
 RRC      CONST_15 CAC    CAF    CAH    CAG        0.000    0.000   0
 RRC      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
 RRC      chir_01  CAR    CAQ    CAK    NAS       negativ
 RRC      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
 RRC      plan-1    NAS       0.020
 RRC      plan-1    CAR       0.020
 RRC      plan-1    CAT       0.020
 RRC      plan-1    HAS       0.020
 RRC      plan-2    CAT       0.020
 RRC      plan-2    NAS       0.020
 RRC      plan-2    NAU       0.020
 RRC      plan-2    NAL       0.020
 RRC      plan-2    CAM       0.020
 RRC      plan-2    CAV       0.020
 RRC      plan-2    NAW       0.020
 RRC      plan-2    CAN       0.020
 RRC      plan-2    CAX       0.020
 RRC      plan-2    NAO       0.020
 RRC      plan-2    CAZ       0.020
 RRC      plan-2    HAX       0.020
 RRC      plan-2    NAJ       0.020
 RRC      plan-2    HAS       0.020
 RRC      plan-2    HAJ       0.020
 RRC      plan-3    NAJ       0.020
 RRC      plan-3    CAM       0.020
 RRC      plan-3    CAD       0.020
 RRC      plan-3    HAJ       0.020
 RRC      plan-4    CAE       0.020
 RRC      plan-4    CAD       0.020
 RRC      plan-4    CAG       0.020
 RRC      plan-4    CAB       0.020
 RRC      plan-4    CAH       0.020
 RRC      plan-4    CAF       0.020
 RRC      plan-4    CAC       0.020
 RRC      plan-4    HAG       0.020
 RRC      plan-4    HAH       0.020
 RRC      plan-4    HAF       0.020
 RRC      plan-4    HAC       0.020
 RRC      plan-4    HAB       0.020
# ------------------------------------------------------
