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
OLP      OLP '2-(2-HYDROXYETHYLAMINO)-6-(3-CHLOROA' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OLP
#
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
 OLP           CL     CL   CL        0.000      0.000    0.000    0.000
 OLP           CAQ    C    CR6       0.000     -1.204    1.066   -0.654
 OLP           CAF    C    CR16      0.000     -0.920    1.823   -1.777
 OLP           HAF    H    H         0.000      0.054    1.749   -2.245
 OLP           CAE    C    CR16      0.000     -1.874    2.675   -2.305
 OLP           HAE    H    H         0.000     -1.644    3.265   -3.184
 OLP           CAG    C    CR16      0.000     -3.116    2.776   -1.716
 OLP           HAG    H    H         0.000     -3.861    3.443   -2.131
 OLP           CAR    C    CR6       0.000     -3.412    2.013   -0.581
 OLP           CAH    C    CR16      0.000     -2.442    1.160   -0.050
 OLP           HAH    H    H         0.000     -2.660    0.574    0.835
 OLP           N6     N    N         0.000     -4.640    2.108    0.007
 OLP           C6     C    CR6       0.000     -5.284    1.008    0.378
 OLP           C5     C    CR56      0.000     -6.611    1.090    1.006
 OLP           C4     C    CR56      0.000     -7.235   -0.094    1.372
 OLP           N9     N    NR5       0.000     -8.432    0.256    1.919
 OLP           CAW    C    CH1       0.000     -9.443   -0.661    2.451
 OLP           HAW    H    H         0.000     -9.093   -1.696    2.339
 OLP           CAA    C    CH3       0.000    -10.753   -0.479    1.679
 OLP           HAA3   H    H         0.000    -11.485   -1.141    2.063
 OLP           HAA2   H    H         0.000    -11.091    0.520    1.786
 OLP           HAA1   H    H         0.000    -10.592   -0.688    0.653
 OLP           CAB    C    CH3       0.000     -9.677   -0.359    3.931
 OLP           HAB3   H    H         0.000     -8.771   -0.485    4.466
 OLP           HAB2   H    H         0.000    -10.015    0.639    4.040
 OLP           HAB1   H    H         0.000    -10.408   -1.022    4.316
 OLP           C8     C    CR15      0.000     -8.515    1.617    1.886
 OLP           H8     H    H         0.000     -9.350    2.201    2.253
 OLP           N7     N    NRD5      0.000     -7.435    2.106    1.346
 OLP           N3     N    NR16      0.000     -6.594   -1.285    1.131
 OLP           H3     H    H         0.000     -7.051   -2.180    1.401
 OLP           C2     C    CR6       0.000     -5.367   -1.304    0.543
 OLP           N1     N    NRD6      0.000     -4.740   -0.209    0.181
 OLP           N2     N    NH1       0.000     -4.762   -2.514    0.321
 OLP           H2     H    H         0.000     -5.227   -3.368    0.593
 OLP           CAK    C    CH2       0.000     -3.441   -2.568   -0.309
 OLP           HAK1   H    H         0.000     -2.722   -2.021    0.305
 OLP           HAK2   H    H         0.000     -3.492   -2.112   -1.300
 OLP           CAJ    C    CH2       0.000     -2.996   -4.026   -0.440
 OLP           HAJ1   H    H         0.000     -3.030   -4.505    0.541
 OLP           HAJ2   H    H         0.000     -1.976   -4.062   -0.826
 OLP           OAC    O    OH1       0.000     -3.872   -4.712   -1.337
 OLP           HAC    H    H         0.000     -3.591   -5.633   -1.419
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
 OLP      CL     n/a    CAQ    START
 OLP      CAQ    CL     CAF    .
 OLP      CAF    CAQ    CAE    .
 OLP      HAF    CAF    .      .
 OLP      CAE    CAF    CAG    .
 OLP      HAE    CAE    .      .
 OLP      CAG    CAE    CAR    .
 OLP      HAG    CAG    .      .
 OLP      CAR    CAG    N6     .
 OLP      CAH    CAR    HAH    .
 OLP      HAH    CAH    .      .
 OLP      N6     CAR    C6     .
 OLP      C6     N6     C5     .
 OLP      C5     C6     C4     .
 OLP      C4     C5     N3     .
 OLP      N9     C4     C8     .
 OLP      CAW    N9     CAB    .
 OLP      HAW    CAW    .      .
 OLP      CAA    CAW    HAA1   .
 OLP      HAA3   CAA    .      .
 OLP      HAA2   CAA    .      .
 OLP      HAA1   CAA    .      .
 OLP      CAB    CAW    HAB1   .
 OLP      HAB3   CAB    .      .
 OLP      HAB2   CAB    .      .
 OLP      HAB1   CAB    .      .
 OLP      C8     N9     N7     .
 OLP      H8     C8     .      .
 OLP      N7     C8     .      .
 OLP      N3     C4     C2     .
 OLP      H3     N3     .      .
 OLP      C2     N3     N2     .
 OLP      N1     C2     .      .
 OLP      N2     C2     CAK    .
 OLP      H2     N2     .      .
 OLP      CAK    N2     CAJ    .
 OLP      HAK1   CAK    .      .
 OLP      HAK2   CAK    .      .
 OLP      CAJ    CAK    OAC    .
 OLP      HAJ1   CAJ    .      .
 OLP      HAJ2   CAJ    .      .
 OLP      OAC    CAJ    HAC    .
 OLP      HAC    OAC    .      END
 OLP      CAH    CAQ    .    ADD
 OLP      C6     N1     .    ADD
 OLP      C5     N7     .    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
 OLP      CAH    CAQ       double      1.390    0.020
 OLP      CAH    CAR       single      1.390    0.020
 OLP      HAH    CAH       single      1.083    0.020
 OLP      CAQ    CL        single      1.795    0.020
 OLP      CAF    CAQ       single      1.390    0.020
 OLP      CAE    CAF       double      1.390    0.020
 OLP      HAF    CAF       single      1.083    0.020
 OLP      CAG    CAE       single      1.390    0.020
 OLP      HAE    CAE       single      1.083    0.020
 OLP      CAR    CAG       double      1.390    0.020
 OLP      HAG    CAG       single      1.083    0.020
 OLP      N6     CAR       single      1.400    0.020
 OLP      C6     N6        double      1.355    0.020
 OLP      C6     N1        single      1.350    0.020
 OLP      C5     C6        single      1.490    0.020
 OLP      N1     C2        double      1.350    0.020
 OLP      C5     N7        single      1.350    0.020
 OLP      C4     C5        double      1.490    0.020
 OLP      N7     C8        double      1.350    0.020
 OLP      C8     N9        single      1.337    0.020
 OLP      H8     C8        single      1.083    0.020
 OLP      CAW    N9        single      1.485    0.020
 OLP      N9     C4        single      1.337    0.020
 OLP      CAB    CAW       single      1.524    0.020
 OLP      CAA    CAW       single      1.524    0.020
 OLP      HAW    CAW       single      1.099    0.020
 OLP      HAB1   CAB       single      1.059    0.020
 OLP      HAB2   CAB       single      1.059    0.020
 OLP      HAB3   CAB       single      1.059    0.020
 OLP      HAA1   CAA       single      1.059    0.020
 OLP      HAA2   CAA       single      1.059    0.020
 OLP      HAA3   CAA       single      1.059    0.020
 OLP      N3     C4        single      1.337    0.020
 OLP      C2     N3        single      1.337    0.020
 OLP      H3     N3        single      1.040    0.020
 OLP      N2     C2        single      1.350    0.020
 OLP      CAK    N2        single      1.450    0.020
 OLP      H2     N2        single      1.010    0.020
 OLP      CAJ    CAK       single      1.524    0.020
 OLP      HAK1   CAK       single      1.092    0.020
 OLP      HAK2   CAK       single      1.092    0.020
 OLP      OAC    CAJ       single      1.432    0.020
 OLP      HAJ1   CAJ       single      1.092    0.020
 OLP      HAJ2   CAJ       single      1.092    0.020
 OLP      HAC    OAC       single      0.967    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
 OLP      CL     CAQ    CAF     120.000    3.000
 OLP      CL     CAQ    CAH     120.000    3.000
 OLP      CAF    CAQ    CAH     120.000    3.000
 OLP      CAQ    CAF    HAF     120.000    3.000
 OLP      CAQ    CAF    CAE     120.000    3.000
 OLP      HAF    CAF    CAE     120.000    3.000
 OLP      CAF    CAE    HAE     120.000    3.000
 OLP      CAF    CAE    CAG     120.000    3.000
 OLP      HAE    CAE    CAG     120.000    3.000
 OLP      CAE    CAG    HAG     120.000    3.000
 OLP      CAE    CAG    CAR     120.000    3.000
 OLP      HAG    CAG    CAR     120.000    3.000
 OLP      CAG    CAR    CAH     120.000    3.000
 OLP      CAG    CAR    N6      120.000    3.000
 OLP      CAH    CAR    N6      120.000    3.000
 OLP      CAR    CAH    HAH     120.000    3.000
 OLP      CAR    CAH    CAQ     120.000    3.000
 OLP      HAH    CAH    CAQ     120.000    3.000
 OLP      CAR    N6     C6      120.000    3.000
 OLP      N6     C6     C5      120.000    3.000
 OLP      N6     C6     N1      120.000    3.000
 OLP      C5     C6     N1      120.000    3.000
 OLP      C6     C5     C4      120.000    3.000
 OLP      C6     C5     N7      132.000    3.000
 OLP      C4     C5     N7      108.000    3.000
 OLP      C5     C4     N9      108.000    3.000
 OLP      C5     C4     N3      120.000    3.000
 OLP      N9     C4     N3      132.000    3.000
 OLP      C4     N9     CAW     126.000    3.000
 OLP      C4     N9     C8      108.000    3.000
 OLP      CAW    N9     C8      126.000    3.000
 OLP      N9     CAW    HAW     109.470    3.000
 OLP      N9     CAW    CAA     109.500    3.000
 OLP      N9     CAW    CAB     109.500    3.000
 OLP      HAW    CAW    CAA     108.340    3.000
 OLP      HAW    CAW    CAB     108.340    3.000
 OLP      CAA    CAW    CAB     111.000    3.000
 OLP      CAW    CAA    HAA3    109.470    3.000
 OLP      CAW    CAA    HAA2    109.470    3.000
 OLP      CAW    CAA    HAA1    109.470    3.000
 OLP      HAA3   CAA    HAA2    109.470    3.000
 OLP      HAA3   CAA    HAA1    109.470    3.000
 OLP      HAA2   CAA    HAA1    109.470    3.000
 OLP      CAW    CAB    HAB3    109.470    3.000
 OLP      CAW    CAB    HAB2    109.470    3.000
 OLP      CAW    CAB    HAB1    109.470    3.000
 OLP      HAB3   CAB    HAB2    109.470    3.000
 OLP      HAB3   CAB    HAB1    109.470    3.000
 OLP      HAB2   CAB    HAB1    109.470    3.000
 OLP      N9     C8     H8      126.000    3.000
 OLP      N9     C8     N7      108.000    3.000
 OLP      H8     C8     N7      126.000    3.000
 OLP      C8     N7     C5      108.000    3.000
 OLP      C4     N3     H3      120.000    3.000
 OLP      C4     N3     C2      120.000    3.000
 OLP      H3     N3     C2      120.000    3.000
 OLP      N3     C2     N1      120.000    3.000
 OLP      N3     C2     N2      120.000    3.000
 OLP      N1     C2     N2      120.000    3.000
 OLP      C2     N1     C6      120.000    3.000
 OLP      C2     N2     H2      120.000    3.000
 OLP      C2     N2     CAK     120.000    3.000
 OLP      H2     N2     CAK     118.500    3.000
 OLP      N2     CAK    HAK1    109.470    3.000
 OLP      N2     CAK    HAK2    109.470    3.000
 OLP      N2     CAK    CAJ     112.000    3.000
 OLP      HAK1   CAK    HAK2    107.900    3.000
 OLP      HAK1   CAK    CAJ     109.470    3.000
 OLP      HAK2   CAK    CAJ     109.470    3.000
 OLP      CAK    CAJ    HAJ1    109.470    3.000
 OLP      CAK    CAJ    HAJ2    109.470    3.000
 OLP      CAK    CAJ    OAC     109.470    3.000
 OLP      HAJ1   CAJ    HAJ2    107.900    3.000
 OLP      HAJ1   CAJ    OAC     109.470    3.000
 OLP      HAJ2   CAJ    OAC     109.470    3.000
 OLP      CAJ    OAC    HAC     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
 OLP      CONST_1  CL     CAQ    CAF    CAE      180.000    0.000   0
 OLP      CONST_2  CAQ    CAF    CAE    CAG        0.000    0.000   0
 OLP      CONST_3  CAF    CAE    CAG    CAR        0.000    0.000   0
 OLP      CONST_4  CAE    CAG    CAR    N6       180.000    0.000   0
 OLP      CONST_5  CAG    CAR    CAH    CAQ        0.000    0.000   0
 OLP      CONST_6  CAR    CAH    CAQ    CL       180.000    0.000   0
 OLP      var_1    CAG    CAR    N6     C6       135.008   20.000   1
 OLP      CONST_7  CAR    N6     C6     C5      -179.664    0.000   0
 OLP      CONST_8  N6     C6     N1     C2       180.000    0.000   0
 OLP      CONST_9  N6     C6     C5     C4       180.000    0.000   0
 OLP      CONST_10 C6     C5     N7     C8       180.000    0.000   0
 OLP      CONST_11 C6     C5     C4     N3         0.000    0.000   0
 OLP      CONST_12 C5     C4     N9     C8         0.000    0.000   0
 OLP      var_2    C4     N9     CAW    CAB      119.711   20.000   1
 OLP      var_3    N9     CAW    CAA    HAA1      60.022   20.000   3
 OLP      var_4    N9     CAW    CAB    HAB1    -179.993   20.000   3
 OLP      CONST_13 C4     N9     C8     N7         0.000    0.000   0
 OLP      CONST_14 N9     C8     N7     C5         0.000    0.000   0
 OLP      CONST_15 C5     C4     N3     C2         0.000    0.000   0
 OLP      CONST_16 C4     N3     C2     N2       180.000    0.000   0
 OLP      CONST_17 N3     C2     N1     C6         0.000    0.000   0
 OLP      var_5    N3     C2     N2     CAK     -179.982   20.000   1
 OLP      var_6    C2     N2     CAK    CAJ      179.978   20.000   3
 OLP      var_7    N2     CAK    CAJ    OAC       65.008   20.000   3
 OLP      var_8    CAK    CAJ    OAC    HAC      179.984   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
 OLP      chir_01  CAW    N9     CAB    CAA       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
 OLP      plan-1    CAH       0.020
 OLP      plan-1    CAQ       0.020
 OLP      plan-1    CAR       0.020
 OLP      plan-1    HAH       0.020
 OLP      plan-1    CAF       0.020
 OLP      plan-1    CAE       0.020
 OLP      plan-1    CAG       0.020
 OLP      plan-1    CL        0.020
 OLP      plan-1    HAF       0.020
 OLP      plan-1    HAE       0.020
 OLP      plan-1    HAG       0.020
 OLP      plan-1    N6        0.020
 OLP      plan-2    N6        0.020
 OLP      plan-2    CAR       0.020
 OLP      plan-2    C6        0.020
 OLP      plan-2    N1        0.020
 OLP      plan-2    C5        0.020
 OLP      plan-2    N3        0.020
 OLP      plan-2    C2        0.020
 OLP      plan-2    N7        0.020
 OLP      plan-2    C4        0.020
 OLP      plan-2    C8        0.020
 OLP      plan-2    N9        0.020
 OLP      plan-2    H8        0.020
 OLP      plan-2    CAW       0.020
 OLP      plan-2    H3        0.020
 OLP      plan-2    N2        0.020
 OLP      plan-2    H2        0.020
 OLP      plan-3    N2        0.020
 OLP      plan-3    C2        0.020
 OLP      plan-3    CAK       0.020
 OLP      plan-3    H2        0.020
# ------------------------------------------------------
