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
YR1      YR1 '"2-hydroxy-5-[(5S)-3-hydroxy-5-(4-ni' non-polymer        49  34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YR1
#
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
 YR1           OAH    O    O        -1.000      0.000    0.000    0.000
 YR1           NBH    N    N         1.000     -0.803    0.905   -0.135
 YR1           OAD    O    O         0.000     -0.413    2.034   -0.373
 YR1           CBE    C    CR6       0.000     -2.253    0.634   -0.009
 YR1           CAR    C    CR16      0.000     -3.164    1.661   -0.162
 YR1           HAR    H    H         0.000     -2.817    2.665   -0.373
 YR1           CAS    C    CR16      0.000     -2.695   -0.648    0.260
 YR1           HAS    H    H         0.000     -1.981   -1.454    0.379
 YR1           CAP    C    CR16      0.000     -4.048   -0.902    0.377
 YR1           HAP    H    H         0.000     -4.394   -1.906    0.588
 YR1           CBB    C    CR6       0.000     -4.960    0.125    0.224
 YR1           CAO    C    CR16      0.000     -4.518    1.408   -0.047
 YR1           HAO    H    H         0.000     -5.232    2.213   -0.167
 YR1           CBF    C    CH1       0.000     -6.436   -0.152    0.350
 YR1           HBF    H    H         0.000     -6.989    0.790    0.481
 YR1           CAY    C    CR5       0.000     -6.935   -0.882   -0.874
 YR1           CAV    C    CR5       0.000     -7.418   -2.073   -0.448
 YR1           OAF    O    OH1       0.000     -7.960   -3.028   -1.240
 YR1           HOAF   H    H         0.000     -8.261   -3.826   -0.827
 YR1           CAW    C    C         0.000     -6.903   -0.396   -2.256
 YR1           CBA    C    CR6       0.000     -7.734    0.762   -2.652
 YR1           CAL    C    CR16      0.000     -7.770    1.177   -3.985
 YR1           HAL    H    H         0.000     -7.189    0.651   -4.733
 YR1           CAJ    C    CR16      0.000     -8.547    2.257   -4.347
 YR1           HAJ    H    H         0.000     -8.576    2.580   -5.380
 YR1           CAM    C    CR16      0.000     -8.485    1.447   -1.694
 YR1           HAM    H    H         0.000     -8.460    1.132   -0.658
 YR1           CAK    C    CR16      0.000     -9.257    2.525   -2.069
 YR1           HAK    H    H         0.000     -9.840    3.057   -1.327
 YR1           CAI    C    CR16      0.000     -9.290    2.930   -3.393
 YR1           HAI    H    H         0.000     -9.899    3.777   -3.683
 YR1           OAB    O    O         0.000     -6.193   -0.945   -3.077
 YR1           NBG    N    NR5       0.000     -6.683   -1.045    1.488
 YR1           CAX    C    CR5       0.000     -7.255   -2.167    1.017
 YR1           OAC    O    O         0.000     -7.588   -3.118    1.697
 YR1           CBD    C    CR6       0.000     -6.373   -0.777    2.827
 YR1           CAQ    C    CR16      0.000     -5.779    0.432    3.175
 YR1           HAQ    H    H         0.000     -5.556    1.164    2.407
 YR1           CAT    C    CR16      0.000     -6.662   -1.716    3.803
 YR1           HAT    H    H         0.000     -7.125   -2.657    3.532
 YR1           CBC    C    CR6       0.000     -6.353   -1.446    5.139
 YR1           CAU    C    C         0.000     -6.655   -2.441    6.184
 YR1           OAE    O    OC       -0.500     -7.190   -3.529    5.876
 YR1           OAA    O    OC       -0.500     -6.378   -2.196    7.379
 YR1           CAZ    C    CR6       0.000     -5.754   -0.226    5.480
 YR1           CAN    C    CR16      0.000     -5.472    0.705    4.492
 YR1           HAN    H    H         0.000     -5.009    1.648    4.754
 YR1           OAG    O    OH1       0.000     -5.451    0.044    6.775
 YR1           HOAG   H    H         0.000     -6.204    0.481    7.196
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
 YR1      OAH    n/a    NBH    START
 YR1      NBH    OAH    CBE    .
 YR1      OAD    NBH    .      .
 YR1      CBE    NBH    CAS    .
 YR1      CAR    CBE    HAR    .
 YR1      HAR    CAR    .      .
 YR1      CAS    CBE    CAP    .
 YR1      HAS    CAS    .      .
 YR1      CAP    CAS    CBB    .
 YR1      HAP    CAP    .      .
 YR1      CBB    CAP    CBF    .
 YR1      CAO    CBB    HAO    .
 YR1      HAO    CAO    .      .
 YR1      CBF    CBB    NBG    .
 YR1      HBF    CBF    .      .
 YR1      CAY    CBF    CAW    .
 YR1      CAV    CAY    OAF    .
 YR1      OAF    CAV    HOAF   .
 YR1      HOAF   OAF    .      .
 YR1      CAW    CAY    OAB    .
 YR1      CBA    CAW    CAM    .
 YR1      CAL    CBA    CAJ    .
 YR1      HAL    CAL    .      .
 YR1      CAJ    CAL    HAJ    .
 YR1      HAJ    CAJ    .      .
 YR1      CAM    CBA    CAK    .
 YR1      HAM    CAM    .      .
 YR1      CAK    CAM    CAI    .
 YR1      HAK    CAK    .      .
 YR1      CAI    CAK    HAI    .
 YR1      HAI    CAI    .      .
 YR1      OAB    CAW    .      .
 YR1      NBG    CBF    CBD    .
 YR1      CAX    NBG    OAC    .
 YR1      OAC    CAX    .      .
 YR1      CBD    NBG    CAT    .
 YR1      CAQ    CBD    HAQ    .
 YR1      HAQ    CAQ    .      .
 YR1      CAT    CBD    CBC    .
 YR1      HAT    CAT    .      .
 YR1      CBC    CAT    CAZ    .
 YR1      CAU    CBC    OAA    .
 YR1      OAE    CAU    .      .
 YR1      OAA    CAU    .      .
 YR1      CAZ    CBC    OAG    .
 YR1      CAN    CAZ    HAN    .
 YR1      HAN    CAN    .      .
 YR1      OAG    CAZ    HOAG   .
 YR1      HOAG   OAG    .      END
 YR1      CAI    CAJ    .    ADD
 YR1      CAN    CAQ    .    ADD
 YR1      CAO    CAR    .    ADD
 YR1      CAV    CAX    .    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
 YR1      OAA    CAU       deloc       1.250    0.020
 YR1      OAB    CAW       double      1.220    0.020
 YR1      OAC    CAX       double      1.285    0.020
 YR1      OAD    NBH       double      1.220    0.020
 YR1      OAE    CAU       deloc       1.250    0.020
 YR1      OAF    CAV       single      1.480    0.020
 YR1      OAG    CAZ       single      1.362    0.020
 YR1      NBH    OAH       single      1.400    0.020
 YR1      CAI    CAJ       double      1.390    0.020
 YR1      CAI    CAK       single      1.390    0.020
 YR1      CAJ    CAL       single      1.390    0.020
 YR1      CAK    CAM       double      1.390    0.020
 YR1      CAL    CBA       double      1.390    0.020
 YR1      CAM    CBA       single      1.390    0.020
 YR1      CAN    CAQ       double      1.390    0.020
 YR1      CAN    CAZ       single      1.390    0.020
 YR1      CAO    CAR       double      1.390    0.020
 YR1      CAO    CBB       single      1.390    0.020
 YR1      CAP    CAS       single      1.390    0.020
 YR1      CBB    CAP       double      1.390    0.020
 YR1      CAQ    CBD       single      1.390    0.020
 YR1      CAR    CBE       single      1.390    0.020
 YR1      CAS    CBE       double      1.390    0.020
 YR1      CBC    CAT       single      1.390    0.020
 YR1      CAT    CBD       double      1.390    0.020
 YR1      CAU    CBC       single      1.500    0.020
 YR1      CAV    CAX       single      1.490    0.020
 YR1      CAV    CAY       double      1.490    0.020
 YR1      CAW    CAY       single      1.490    0.020
 YR1      CBA    CAW       single      1.500    0.020
 YR1      CAX    NBG       single      1.337    0.020
 YR1      CAY    CBF       single      1.480    0.020
 YR1      CAZ    CBC       double      1.487    0.020
 YR1      CBF    CBB       single      1.480    0.020
 YR1      CBD    NBG       single      1.337    0.020
 YR1      CBE    NBH       single      1.400    0.020
 YR1      NBG    CBF       single      1.485    0.020
 YR1      HOAF   OAF       single      0.967    0.020
 YR1      HOAG   OAG       single      0.967    0.020
 YR1      HAI    CAI       single      1.083    0.020
 YR1      HAJ    CAJ       single      1.083    0.020
 YR1      HAK    CAK       single      1.083    0.020
 YR1      HAL    CAL       single      1.083    0.020
 YR1      HAM    CAM       single      1.083    0.020
 YR1      HAN    CAN       single      1.083    0.020
 YR1      HAO    CAO       single      1.083    0.020
 YR1      HAP    CAP       single      1.083    0.020
 YR1      HAQ    CAQ       single      1.083    0.020
 YR1      HAR    CAR       single      1.083    0.020
 YR1      HAS    CAS       single      1.083    0.020
 YR1      HAT    CAT       single      1.083    0.020
 YR1      HBF    CBF       single      1.099    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
 YR1      OAH    NBH    OAD     120.000    3.000
 YR1      OAH    NBH    CBE     120.000    3.000
 YR1      OAD    NBH    CBE     120.000    3.000
 YR1      NBH    CBE    CAR     120.000    3.000
 YR1      NBH    CBE    CAS     120.000    3.000
 YR1      CAR    CBE    CAS     120.000    3.000
 YR1      CBE    CAR    HAR     120.000    3.000
 YR1      CBE    CAR    CAO     120.000    3.000
 YR1      HAR    CAR    CAO     120.000    3.000
 YR1      CBE    CAS    HAS     120.000    3.000
 YR1      CBE    CAS    CAP     120.000    3.000
 YR1      HAS    CAS    CAP     120.000    3.000
 YR1      CAS    CAP    HAP     120.000    3.000
 YR1      CAS    CAP    CBB     120.000    3.000
 YR1      HAP    CAP    CBB     120.000    3.000
 YR1      CAP    CBB    CAO     120.000    3.000
 YR1      CAP    CBB    CBF     120.000    3.000
 YR1      CAO    CBB    CBF     120.000    3.000
 YR1      CBB    CAO    HAO     120.000    3.000
 YR1      CBB    CAO    CAR     120.000    3.000
 YR1      HAO    CAO    CAR     120.000    3.000
 YR1      CBB    CBF    HBF     109.470    3.000
 YR1      CBB    CBF    CAY     109.500    3.000
 YR1      CBB    CBF    NBG     109.500    3.000
 YR1      HBF    CBF    CAY     109.470    3.000
 YR1      HBF    CBF    NBG     109.470    3.000
 YR1      CAY    CBF    NBG     109.500    3.000
 YR1      CBF    CAY    CAV     126.000    3.000
 YR1      CBF    CAY    CAW     108.000    3.000
 YR1      CAV    CAY    CAW     117.000    3.000
 YR1      CAY    CAV    OAF     108.000    3.000
 YR1      CAY    CAV    CAX     108.000    3.000
 YR1      OAF    CAV    CAX     108.000    3.000
 YR1      CAV    OAF    HOAF    120.000    3.000
 YR1      CAY    CAW    CBA     120.000    3.000
 YR1      CAY    CAW    OAB     120.500    3.000
 YR1      CBA    CAW    OAB     120.500    3.000
 YR1      CAW    CBA    CAL     120.000    3.000
 YR1      CAW    CBA    CAM     120.000    3.000
 YR1      CAL    CBA    CAM     120.000    3.000
 YR1      CBA    CAL    HAL     120.000    3.000
 YR1      CBA    CAL    CAJ     120.000    3.000
 YR1      HAL    CAL    CAJ     120.000    3.000
 YR1      CAL    CAJ    HAJ     120.000    3.000
 YR1      CAL    CAJ    CAI     120.000    3.000
 YR1      HAJ    CAJ    CAI     120.000    3.000
 YR1      CBA    CAM    HAM     120.000    3.000
 YR1      CBA    CAM    CAK     120.000    3.000
 YR1      HAM    CAM    CAK     120.000    3.000
 YR1      CAM    CAK    HAK     120.000    3.000
 YR1      CAM    CAK    CAI     120.000    3.000
 YR1      HAK    CAK    CAI     120.000    3.000
 YR1      CAK    CAI    HAI     120.000    3.000
 YR1      CAK    CAI    CAJ     120.000    3.000
 YR1      HAI    CAI    CAJ     120.000    3.000
 YR1      CBF    NBG    CAX     126.000    3.000
 YR1      CBF    NBG    CBD     108.000    3.000
 YR1      CAX    NBG    CBD     108.000    3.000
 YR1      NBG    CAX    OAC     108.000    3.000
 YR1      NBG    CAX    CAV     108.000    3.000
 YR1      OAC    CAX    CAV     108.000    3.000
 YR1      NBG    CBD    CAQ     132.000    3.000
 YR1      NBG    CBD    CAT     132.000    3.000
 YR1      CAQ    CBD    CAT     120.000    3.000
 YR1      CBD    CAQ    HAQ     120.000    3.000
 YR1      CBD    CAQ    CAN     120.000    3.000
 YR1      HAQ    CAQ    CAN     120.000    3.000
 YR1      CBD    CAT    HAT     120.000    3.000
 YR1      CBD    CAT    CBC     120.000    3.000
 YR1      HAT    CAT    CBC     120.000    3.000
 YR1      CAT    CBC    CAU     120.000    3.000
 YR1      CAT    CBC    CAZ     120.000    3.000
 YR1      CAU    CBC    CAZ     120.000    3.000
 YR1      CBC    CAU    OAE     120.000    3.000
 YR1      CBC    CAU    OAA     120.000    3.000
 YR1      OAE    CAU    OAA     123.000    3.000
 YR1      CBC    CAZ    CAN     120.000    3.000
 YR1      CBC    CAZ    OAG     120.000    3.000
 YR1      CAN    CAZ    OAG     120.000    3.000
 YR1      CAZ    CAN    HAN     120.000    3.000
 YR1      CAZ    CAN    CAQ     120.000    3.000
 YR1      HAN    CAN    CAQ     120.000    3.000
 YR1      CAZ    OAG    HOAG    109.470    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
 YR1      var_1    OAH    NBH    CBE    CAS       -0.115   20.000   1
 YR1      CONST_1  NBH    CBE    CAR    CAO      180.000    0.000   0
 YR1      CONST_2  NBH    CBE    CAS    CAP      180.000    0.000   0
 YR1      CONST_3  CBE    CAS    CAP    CBB        0.000    0.000   0
 YR1      CONST_4  CAS    CAP    CBB    CBF      180.000    0.000   0
 YR1      CONST_5  CAP    CBB    CAO    CAR        0.000    0.000   0
 YR1      CONST_6  CBB    CAO    CAR    CBE        0.000    0.000   0
 YR1      var_2    CAP    CBB    CBF    NBG       42.692   20.000   1
 YR1      var_3    CBB    CBF    CAY    CAW      -60.000   20.000   1
 YR1      CONST_7  CBF    CAY    CAV    OAF      180.000    0.000   0
 YR1      CONST_8  CAY    CAV    CAX    NBG        0.000    0.000   0
 YR1      var_4    CAY    CAV    OAF    HOAF     179.710   20.000   1
 YR1      var_5    CBF    CAY    CAW    OAB      113.260   20.000   1
 YR1      var_6    CAY    CAW    CBA    CAM        4.017   20.000   1
 YR1      CONST_9  CAW    CBA    CAL    CAJ      180.000    0.000   0
 YR1      CONST_10 CBA    CAL    CAJ    CAI        0.000    0.000   0
 YR1      CONST_11 CAW    CBA    CAM    CAK      180.000    0.000   0
 YR1      CONST_12 CBA    CAM    CAK    CAI        0.000    0.000   0
 YR1      CONST_13 CAM    CAK    CAI    CAJ        0.000    0.000   0
 YR1      CONST_14 CAK    CAI    CAJ    CAL        0.000    0.000   0
 YR1      var_7    CBB    CBF    NBG    CBD       60.000   20.000   1
 YR1      CONST_15 CBF    NBG    CAX    OAC      180.000    0.000   0
 YR1      var_8    CBF    NBG    CBD    CAT     -179.941   20.000   1
 YR1      CONST_16 NBG    CBD    CAQ    CAN      180.000    0.000   0
 YR1      CONST_17 NBG    CBD    CAT    CBC      180.000    0.000   0
 YR1      CONST_18 CBD    CAT    CBC    CAZ        0.000    0.000   0
 YR1      var_9    CAT    CBC    CAU    OAA      179.994   20.000   1
 YR1      CONST_19 CAT    CBC    CAZ    OAG      180.000    0.000   0
 YR1      CONST_20 CBC    CAZ    CAN    CAQ        0.000    0.000   0
 YR1      CONST_21 CAZ    CAN    CAQ    CBD        0.000    0.000   0
 YR1      var_10   CBC    CAZ    OAG    HOAG     -89.995   20.000   1
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
 YR1      chir_01  CBF    CAY    CBB    NBG       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
 YR1      plan-1    CAI       0.020
 YR1      plan-1    CAJ       0.020
 YR1      plan-1    CAK       0.020
 YR1      plan-1    HAI       0.020
 YR1      plan-1    CAL       0.020
 YR1      plan-1    CAM       0.020
 YR1      plan-1    CBA       0.020
 YR1      plan-1    HAJ       0.020
 YR1      plan-1    HAK       0.020
 YR1      plan-1    HAL       0.020
 YR1      plan-1    HAM       0.020
 YR1      plan-1    CAW       0.020
 YR1      plan-2    CAN       0.020
 YR1      plan-2    CAQ       0.020
 YR1      plan-2    CAZ       0.020
 YR1      plan-2    HAN       0.020
 YR1      plan-2    CAT       0.020
 YR1      plan-2    CBC       0.020
 YR1      plan-2    CBD       0.020
 YR1      plan-2    HAQ       0.020
 YR1      plan-2    HAT       0.020
 YR1      plan-2    OAG       0.020
 YR1      plan-2    CAU       0.020
 YR1      plan-2    NBG       0.020
 YR1      plan-3    CAO       0.020
 YR1      plan-3    CAR       0.020
 YR1      plan-3    CBB       0.020
 YR1      plan-3    HAO       0.020
 YR1      plan-3    CAP       0.020
 YR1      plan-3    CAS       0.020
 YR1      plan-3    CBE       0.020
 YR1      plan-3    HAP       0.020
 YR1      plan-3    HAR       0.020
 YR1      plan-3    HAS       0.020
 YR1      plan-3    CBF       0.020
 YR1      plan-3    NBH       0.020
 YR1      plan-4    CAU       0.020
 YR1      plan-4    OAA       0.020
 YR1      plan-4    OAE       0.020
 YR1      plan-4    CBC       0.020
 YR1      plan-5    CAV       0.020
 YR1      plan-5    OAF       0.020
 YR1      plan-5    CAX       0.020
 YR1      plan-5    CAY       0.020
 YR1      plan-5    CBF       0.020
 YR1      plan-5    NBG       0.020
 YR1      plan-5    OAC       0.020
 YR1      plan-5    CAW       0.020
 YR1      plan-5    CBD       0.020
 YR1      plan-6    CAW       0.020
 YR1      plan-6    OAB       0.020
 YR1      plan-6    CAY       0.020
 YR1      plan-6    CBA       0.020
 YR1      plan-7    NBH       0.020
 YR1      plan-7    OAD       0.020
 YR1      plan-7    OAH       0.020
 YR1      plan-7    CBE       0.020
# ------------------------------------------------------
