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
A8D      A8D '5-methoxy-N-(methylsulfonyl)-1H-indo' non-polymer        29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A8D
#
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
 A8D           OAE    O    OS        0.000      0.000    0.000    0.000
 A8D           SAR    S    ST        0.000     -1.017   -0.992   -0.015
 A8D           OAD    O    OS        0.000     -1.152   -1.919    1.052
 A8D           CAB    C    CH3       0.000     -1.044   -1.852   -1.612
 A8D           HABB   H    H         0.000     -1.090   -1.156   -2.424
 A8D           HABA   H    H         0.000     -0.167   -2.450   -1.744
 A8D           HAB    H    H         0.000     -1.894   -2.498   -1.688
 A8D           NAJ    N    NH1       0.000     -2.430   -0.129    0.013
 A8D           HNAJ   H    H         0.000     -2.405    0.881    0.019
 A8D           CAM    C    C         0.000     -3.611   -0.772    0.029
 A8D           OAC    O    O         0.000     -3.645   -2.113    0.022
 A8D           CAO    C    CR5       0.000     -4.819   -0.035    0.054
 A8D           NAK    N    NRD5      0.000     -6.034   -0.568    0.070
 A8D           CAQ    C    CR56      0.000     -6.995    0.357    0.091
 A8D           CAG    C    CR16      0.000     -8.398    0.289    0.112
 A8D           HAG    H    H         0.000     -8.889   -0.677    0.114
 A8D           CAP    C    CR56      0.000     -6.343    1.672    0.088
 A8D           CAI    C    CR15      0.000     -4.905    1.379    0.063
 A8D           HAI    H    H         0.000     -4.087    2.090    0.055
 A8D           CAH    C    CR16      0.000     -7.108    2.821    0.107
 A8D           HAH    H    H         0.000     -6.636    3.796    0.106
 A8D           CAN    C    CR6       0.000     -8.575    2.699    0.129
 A8D           CAF    C    CR16      0.000     -9.164    1.454    0.131
 A8D           HAF    H    H         0.000    -10.244    1.378    0.147
 A8D           OAL    O    O2        0.000     -9.345    3.810    0.149
 A8D           CAA    C    CH3       0.000     -8.667    5.068    0.145
 A8D           HAAB   H    H         0.000     -8.074    5.148   -0.729
 A8D           HAAA   H    H         0.000     -9.379    5.853    0.161
 A8D           HAA    H    H         0.000     -8.046    5.138    1.000
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
 A8D      OAE    n/a    SAR    START
 A8D      SAR    OAE    NAJ    .
 A8D      OAD    SAR    .      .
 A8D      CAB    SAR    HAB    .
 A8D      HABB   CAB    .      .
 A8D      HABA   CAB    .      .
 A8D      HAB    CAB    .      .
 A8D      NAJ    SAR    CAM    .
 A8D      HNAJ   NAJ    .      .
 A8D      CAM    NAJ    CAO    .
 A8D      OAC    CAM    .      .
 A8D      CAO    CAM    NAK    .
 A8D      NAK    CAO    CAQ    .
 A8D      CAQ    NAK    CAP    .
 A8D      CAG    CAQ    HAG    .
 A8D      HAG    CAG    .      .
 A8D      CAP    CAQ    CAH    .
 A8D      CAI    CAP    HAI    .
 A8D      HAI    CAI    .      .
 A8D      CAH    CAP    CAN    .
 A8D      HAH    CAH    .      .
 A8D      CAN    CAH    OAL    .
 A8D      CAF    CAN    HAF    .
 A8D      HAF    CAF    .      .
 A8D      OAL    CAN    CAA    .
 A8D      CAA    OAL    HAA    .
 A8D      HAAB   CAA    .      .
 A8D      HAAA   CAA    .      .
 A8D      HAA    CAA    .      END
 A8D      CAF    CAG    .    ADD
 A8D      CAI    CAO    .    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
 A8D      CAA    OAL       single      1.426    0.020
 A8D      CAB    SAR       single      1.662    0.020
 A8D      OAC    CAM       double      1.220    0.020
 A8D      OAD    SAR       double      1.436    0.020
 A8D      SAR    OAE       double      1.436    0.020
 A8D      CAF    CAG       double      1.390    0.020
 A8D      CAF    CAN       single      1.390    0.020
 A8D      CAG    CAQ       single      1.390    0.020
 A8D      CAN    CAH       double      1.390    0.020
 A8D      CAH    CAP       single      1.390    0.020
 A8D      CAI    CAO       single      1.387    0.020
 A8D      CAI    CAP       double      1.440    0.020
 A8D      CAM    NAJ       single      1.330    0.020
 A8D      NAJ    SAR       single      1.600    0.020
 A8D      NAK    CAO       single      1.350    0.020
 A8D      CAQ    NAK       double      1.350    0.020
 A8D      OAL    CAN       single      1.370    0.020
 A8D      CAO    CAM       double      1.490    0.020
 A8D      CAP    CAQ       single      1.490    0.020
 A8D      HAA    CAA       single      1.059    0.020
 A8D      HAAA   CAA       single      1.059    0.020
 A8D      HAAB   CAA       single      1.059    0.020
 A8D      HAB    CAB       single      1.059    0.020
 A8D      HABA   CAB       single      1.059    0.020
 A8D      HABB   CAB       single      1.059    0.020
 A8D      HAF    CAF       single      1.083    0.020
 A8D      HAG    CAG       single      1.083    0.020
 A8D      HAH    CAH       single      1.083    0.020
 A8D      HAI    CAI       single      1.083    0.020
 A8D      HNAJ   NAJ       single      1.010    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
 A8D      OAE    SAR    OAD     109.500    3.000
 A8D      OAE    SAR    CAB     109.500    3.000
 A8D      OAE    SAR    NAJ     109.500    3.000
 A8D      OAD    SAR    CAB     109.500    3.000
 A8D      OAD    SAR    NAJ     109.500    3.000
 A8D      CAB    SAR    NAJ     109.500    3.000
 A8D      SAR    CAB    HABB    109.500    3.000
 A8D      SAR    CAB    HABA    109.500    3.000
 A8D      SAR    CAB    HAB     109.500    3.000
 A8D      HABB   CAB    HABA    109.470    3.000
 A8D      HABB   CAB    HAB     109.470    3.000
 A8D      HABA   CAB    HAB     109.470    3.000
 A8D      SAR    NAJ    HNAJ    120.000    3.000
 A8D      SAR    NAJ    CAM     120.000    3.000
 A8D      HNAJ   NAJ    CAM     120.000    3.000
 A8D      NAJ    CAM    OAC     123.000    3.000
 A8D      NAJ    CAM    CAO     120.000    3.000
 A8D      OAC    CAM    CAO     120.500    3.000
 A8D      CAM    CAO    NAK     126.000    3.000
 A8D      CAM    CAO    CAI     126.000    3.000
 A8D      NAK    CAO    CAI     108.000    3.000
 A8D      CAO    NAK    CAQ     108.000    3.000
 A8D      NAK    CAQ    CAG     132.000    3.000
 A8D      NAK    CAQ    CAP     108.000    3.000
 A8D      CAG    CAQ    CAP     120.000    3.000
 A8D      CAQ    CAG    HAG     120.000    3.000
 A8D      CAQ    CAG    CAF     120.000    3.000
 A8D      HAG    CAG    CAF     120.000    3.000
 A8D      CAQ    CAP    CAI     120.000    3.000
 A8D      CAQ    CAP    CAH     120.000    3.000
 A8D      CAI    CAP    CAH     126.000    3.000
 A8D      CAP    CAI    HAI     108.000    3.000
 A8D      CAP    CAI    CAO     108.000    3.000
 A8D      HAI    CAI    CAO     126.000    3.000
 A8D      CAP    CAH    HAH     120.000    3.000
 A8D      CAP    CAH    CAN     120.000    3.000
 A8D      HAH    CAH    CAN     120.000    3.000
 A8D      CAH    CAN    CAF     120.000    3.000
 A8D      CAH    CAN    OAL     120.000    3.000
 A8D      CAF    CAN    OAL     120.000    3.000
 A8D      CAN    CAF    HAF     120.000    3.000
 A8D      CAN    CAF    CAG     120.000    3.000
 A8D      HAF    CAF    CAG     120.000    3.000
 A8D      CAN    OAL    CAA     120.000    3.000
 A8D      OAL    CAA    HAAB    109.470    3.000
 A8D      OAL    CAA    HAAA    109.470    3.000
 A8D      OAL    CAA    HAA     109.470    3.000
 A8D      HAAB   CAA    HAAA    109.470    3.000
 A8D      HAAB   CAA    HAA     109.470    3.000
 A8D      HAAA   CAA    HAA     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
 A8D      var_1    OAE    SAR    CAB    HAB     -171.613   20.000   1
 A8D      var_2    OAE    SAR    NAJ    CAM     -178.925   20.000   1
 A8D      CONST_1  SAR    NAJ    CAM    CAO      180.000    0.000   0
 A8D      var_3    NAJ    CAM    CAO    NAK      179.949   20.000   1
 A8D      CONST_2  CAM    CAO    NAK    CAQ      180.000    0.000   0
 A8D      CONST_3  CAO    NAK    CAQ    CAP        0.000    0.000   0
 A8D      CONST_4  NAK    CAQ    CAG    CAF      180.000    0.000   0
 A8D      CONST_5  NAK    CAQ    CAP    CAH      180.000    0.000   0
 A8D      CONST_6  CAQ    CAP    CAI    CAO        0.000    0.000   0
 A8D      CONST_7  CAP    CAI    CAO    CAM      180.000    0.000   0
 A8D      CONST_8  CAQ    CAP    CAH    CAN        0.000    0.000   0
 A8D      CONST_9  CAP    CAH    CAN    OAL      180.000    0.000   0
 A8D      CONST_10 CAH    CAN    CAF    CAG        0.000    0.000   0
 A8D      CONST_11 CAN    CAF    CAG    CAQ        0.000    0.000   0
 A8D      var_4    CAH    CAN    OAL    CAA        0.030   20.000   1
 A8D      var_5    CAN    OAL    CAA    HAA      -60.000   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
 A8D      chir_01  SAR    CAB    OAD    OAE       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
 A8D      plan-1    CAF       0.020
 A8D      plan-1    CAG       0.020
 A8D      plan-1    CAN       0.020
 A8D      plan-1    HAF       0.020
 A8D      plan-1    CAH       0.020
 A8D      plan-1    CAQ       0.020
 A8D      plan-1    HAG       0.020
 A8D      plan-1    CAP       0.020
 A8D      plan-1    HAH       0.020
 A8D      plan-1    CAI       0.020
 A8D      plan-1    CAO       0.020
 A8D      plan-1    HAI       0.020
 A8D      plan-1    NAK       0.020
 A8D      plan-1    OAL       0.020
 A8D      plan-1    CAM       0.020
 A8D      plan-2    NAJ       0.020
 A8D      plan-2    CAM       0.020
 A8D      plan-2    SAR       0.020
 A8D      plan-2    HNAJ      0.020
 A8D      plan-3    CAM       0.020
 A8D      plan-3    OAC       0.020
 A8D      plan-3    NAJ       0.020
 A8D      plan-3    CAO       0.020
 A8D      plan-3    HNAJ      0.020
# ------------------------------------------------------
