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
EI1      EI1 '3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZ' non-polymer        33  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EI1
#
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
 EI1           OAB    O    OH1       0.000      0.000    0.000    0.000
 EI1           HOAB   H    H         0.000      0.375    0.643    0.616
 EI1           CAM    C    CR6       0.000     -1.356    0.094    0.018
 EI1           CAD    C    CR16      0.000     -2.003    0.959   -0.853
 EI1           HAD    H    H         0.000     -1.427    1.558   -1.548
 EI1           CAF    C    CR16      0.000     -3.379    1.056   -0.835
 EI1           HAF    H    H         0.000     -3.884    1.731   -1.514
 EI1           CAE    C    CR16      0.000     -2.092   -0.675    0.908
 EI1           HAE    H    H         0.000     -1.587   -1.354    1.585
 EI1           CAG    C    CR16      0.000     -3.469   -0.576    0.931
 EI1           HAG    H    H         0.000     -4.043   -1.169    1.631
 EI1           CAO    C    CR6       0.000     -4.117    0.286    0.056
 EI1           NAS    N    NR5       0.000     -5.516    0.383    0.075
 EI1           CAP    C    CR5       0.000     -6.361   -0.660    0.131
 EI1           CAK    C    CH2       0.000     -5.972   -2.115    0.182
 EI1           HAK1   H    H         0.000     -6.774   -2.689    0.651
 EI1           HAK2   H    H         0.000     -5.057   -2.226    0.767
 EI1           CAA    C    CH3       0.000     -5.736   -2.631   -1.239
 EI1           HAA3   H    H         0.000     -5.469   -3.657   -1.207
 EI1           HAA2   H    H         0.000     -6.622   -2.519   -1.811
 EI1           HAA1   H    H         0.000     -4.953   -2.080   -1.694
 EI1           NAL    N    NRD5      0.000     -6.238    1.580    0.036
 EI1           CAQ    C    CR56      0.000     -7.531    1.304    0.075
 EI1           CAR    C    CR56      0.000     -7.650   -0.161    0.139
 EI1           CAI    C    CR16      0.000     -8.710    2.078    0.068
 EI1           HAI    H    H         0.000     -8.651    3.158    0.021
 EI1           CAH    C    CR16      0.000     -9.918    1.463    0.120
 EI1           HAH    H    H         0.000    -10.817    2.067    0.115
 EI1           CAN    C    CR6       0.000    -10.034    0.069    0.181
 EI1           OAC    O    OH1       0.000    -11.271   -0.492    0.231
 EI1           HOAC   H    H         0.000    -11.544   -0.588    1.154
 EI1           CAJ    C    CR16      0.000     -8.938   -0.738    0.190
 EI1           HAJ    H    H         0.000     -9.053   -1.813    0.236
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
 EI1      OAB    n/a    CAM    START
 EI1      HOAB   OAB    .      .
 EI1      CAM    OAB    CAE    .
 EI1      CAD    CAM    CAF    .
 EI1      HAD    CAD    .      .
 EI1      CAF    CAD    HAF    .
 EI1      HAF    CAF    .      .
 EI1      CAE    CAM    CAG    .
 EI1      HAE    CAE    .      .
 EI1      CAG    CAE    CAO    .
 EI1      HAG    CAG    .      .
 EI1      CAO    CAG    NAS    .
 EI1      NAS    CAO    NAL    .
 EI1      CAP    NAS    CAK    .
 EI1      CAK    CAP    CAA    .
 EI1      HAK1   CAK    .      .
 EI1      HAK2   CAK    .      .
 EI1      CAA    CAK    HAA1   .
 EI1      HAA3   CAA    .      .
 EI1      HAA2   CAA    .      .
 EI1      HAA1   CAA    .      .
 EI1      NAL    NAS    CAQ    .
 EI1      CAQ    NAL    CAI    .
 EI1      CAR    CAQ    .      .
 EI1      CAI    CAQ    CAH    .
 EI1      HAI    CAI    .      .
 EI1      CAH    CAI    CAN    .
 EI1      HAH    CAH    .      .
 EI1      CAN    CAH    CAJ    .
 EI1      OAC    CAN    HOAC   .
 EI1      HOAC   OAC    .      .
 EI1      CAJ    CAN    HAJ    .
 EI1      HAJ    CAJ    .      END
 EI1      CAP    CAR    .    ADD
 EI1      CAR    CAJ    .    ADD
 EI1      CAO    CAF    .    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
 EI1      CAA    CAK       single      1.513    0.020
 EI1      HAA1   CAA       single      1.059    0.020
 EI1      HAA2   CAA       single      1.059    0.020
 EI1      HAA3   CAA       single      1.059    0.020
 EI1      CAK    CAP       single      1.510    0.020
 EI1      HAK1   CAK       single      1.092    0.020
 EI1      HAK2   CAK       single      1.092    0.020
 EI1      CAP    NAS       single      1.337    0.020
 EI1      CAP    CAR       double      1.490    0.020
 EI1      CAR    CAQ       single      1.490    0.020
 EI1      CAR    CAJ       single      1.390    0.020
 EI1      CAJ    CAN       double      1.390    0.020
 EI1      HAJ    CAJ       single      1.083    0.020
 EI1      CAN    CAH       single      1.390    0.020
 EI1      OAC    CAN       single      1.362    0.020
 EI1      HOAC   OAC       single      0.967    0.020
 EI1      CAH    CAI       double      1.390    0.020
 EI1      HAH    CAH       single      1.083    0.020
 EI1      CAI    CAQ       single      1.390    0.020
 EI1      HAI    CAI       single      1.083    0.020
 EI1      CAQ    NAL       double      1.350    0.020
 EI1      NAL    NAS       single      1.402    0.020
 EI1      NAS    CAO       single      1.337    0.020
 EI1      CAO    CAF       double      1.390    0.020
 EI1      CAO    CAG       single      1.390    0.020
 EI1      CAF    CAD       single      1.390    0.020
 EI1      HAF    CAF       single      1.083    0.020
 EI1      CAD    CAM       double      1.390    0.020
 EI1      HAD    CAD       single      1.083    0.020
 EI1      CAM    OAB       single      1.362    0.020
 EI1      CAE    CAM       single      1.390    0.020
 EI1      HOAB   OAB       single      0.967    0.020
 EI1      CAG    CAE       double      1.390    0.020
 EI1      HAE    CAE       single      1.083    0.020
 EI1      HAG    CAG       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
 EI1      HOAB   OAB    CAM     109.470    3.000
 EI1      OAB    CAM    CAD     120.000    3.000
 EI1      OAB    CAM    CAE     120.000    3.000
 EI1      CAD    CAM    CAE     120.000    3.000
 EI1      CAM    CAD    HAD     120.000    3.000
 EI1      CAM    CAD    CAF     120.000    3.000
 EI1      HAD    CAD    CAF     120.000    3.000
 EI1      CAD    CAF    HAF     120.000    3.000
 EI1      CAD    CAF    CAO     120.000    3.000
 EI1      HAF    CAF    CAO     120.000    3.000
 EI1      CAM    CAE    HAE     120.000    3.000
 EI1      CAM    CAE    CAG     120.000    3.000
 EI1      HAE    CAE    CAG     120.000    3.000
 EI1      CAE    CAG    HAG     120.000    3.000
 EI1      CAE    CAG    CAO     120.000    3.000
 EI1      HAG    CAG    CAO     120.000    3.000
 EI1      CAG    CAO    NAS     132.000    3.000
 EI1      CAG    CAO    CAF     120.000    3.000
 EI1      NAS    CAO    CAF     132.000    3.000
 EI1      CAO    NAS    CAP     108.000    3.000
 EI1      CAO    NAS    NAL     108.000    3.000
 EI1      CAP    NAS    NAL     108.000    3.000
 EI1      NAS    CAP    CAK     126.000    3.000
 EI1      NAS    CAP    CAR     108.000    3.000
 EI1      CAK    CAP    CAR     126.000    3.000
 EI1      CAP    CAK    HAK1    109.470    3.000
 EI1      CAP    CAK    HAK2    109.470    3.000
 EI1      CAP    CAK    CAA     109.470    3.000
 EI1      HAK1   CAK    HAK2    107.900    3.000
 EI1      HAK1   CAK    CAA     109.470    3.000
 EI1      HAK2   CAK    CAA     109.470    3.000
 EI1      CAK    CAA    HAA3    109.470    3.000
 EI1      CAK    CAA    HAA2    109.470    3.000
 EI1      CAK    CAA    HAA1    109.470    3.000
 EI1      HAA3   CAA    HAA2    109.470    3.000
 EI1      HAA3   CAA    HAA1    109.470    3.000
 EI1      HAA2   CAA    HAA1    109.470    3.000
 EI1      NAS    NAL    CAQ     108.000    3.000
 EI1      NAL    CAQ    CAR     108.000    3.000
 EI1      NAL    CAQ    CAI     132.000    3.000
 EI1      CAR    CAQ    CAI     120.000    3.000
 EI1      CAQ    CAR    CAP     108.000    3.000
 EI1      CAQ    CAR    CAJ     120.000    3.000
 EI1      CAP    CAR    CAJ     126.000    3.000
 EI1      CAQ    CAI    HAI     120.000    3.000
 EI1      CAQ    CAI    CAH     120.000    3.000
 EI1      HAI    CAI    CAH     120.000    3.000
 EI1      CAI    CAH    HAH     120.000    3.000
 EI1      CAI    CAH    CAN     120.000    3.000
 EI1      HAH    CAH    CAN     120.000    3.000
 EI1      CAH    CAN    OAC     120.000    3.000
 EI1      CAH    CAN    CAJ     120.000    3.000
 EI1      OAC    CAN    CAJ     120.000    3.000
 EI1      CAN    OAC    HOAC    109.470    3.000
 EI1      CAN    CAJ    HAJ     120.000    3.000
 EI1      CAN    CAJ    CAR     120.000    3.000
 EI1      HAJ    CAJ    CAR     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
 EI1      var_1    HOAB   OAB    CAM    CAE      -89.986   20.000   1
 EI1      CONST_1  OAB    CAM    CAD    CAF      180.000    0.000   0
 EI1      CONST_2  CAM    CAD    CAF    CAO        0.000    0.000   0
 EI1      CONST_3  OAB    CAM    CAE    CAG      180.000    0.000   0
 EI1      CONST_4  CAM    CAE    CAG    CAO        0.000    0.000   0
 EI1      CONST_5  CAE    CAG    CAO    NAS      180.000    0.000   0
 EI1      CONST_6  CAG    CAO    CAF    CAD        0.000    0.000   0
 EI1      var_2    CAG    CAO    NAS    NAL      135.152   20.000   1
 EI1      CONST_7  CAO    NAS    CAP    CAK        0.000    0.000   0
 EI1      CONST_8  NAS    CAP    CAR    CAQ        0.000    0.000   0
 EI1      var_3    NAS    CAP    CAK    CAA      -84.711   20.000   2
 EI1      var_4    CAP    CAK    CAA    HAA1      60.388   20.000   3
 EI1      CONST_9  CAO    NAS    NAL    CAQ      180.000    0.000   0
 EI1      CONST_10 NAS    NAL    CAQ    CAI      180.000    0.000   0
 EI1      CONST_11 NAL    CAQ    CAR    CAP        0.000    0.000   0
 EI1      CONST_12 CAQ    CAR    CAJ    CAN        0.000    0.000   0
 EI1      CONST_13 NAL    CAQ    CAI    CAH      180.000    0.000   0
 EI1      CONST_14 CAQ    CAI    CAH    CAN        0.000    0.000   0
 EI1      CONST_15 CAI    CAH    CAN    CAJ        0.000    0.000   0
 EI1      var_5    CAH    CAN    OAC    HOAC     -90.033   20.000   1
 EI1      CONST_16 CAH    CAN    CAJ    CAR        0.000    0.000   0
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
 EI1      plan-1    CAP       0.020
 EI1      plan-1    CAK       0.020
 EI1      plan-1    CAR       0.020
 EI1      plan-1    NAS       0.020
 EI1      plan-1    NAL       0.020
 EI1      plan-1    CAJ       0.020
 EI1      plan-1    CAQ       0.020
 EI1      plan-1    CAN       0.020
 EI1      plan-1    CAH       0.020
 EI1      plan-1    CAI       0.020
 EI1      plan-1    HAJ       0.020
 EI1      plan-1    OAC       0.020
 EI1      plan-1    HAH       0.020
 EI1      plan-1    HAI       0.020
 EI1      plan-1    CAO       0.020
 EI1      plan-2    CAO       0.020
 EI1      plan-2    NAS       0.020
 EI1      plan-2    CAF       0.020
 EI1      plan-2    CAG       0.020
 EI1      plan-2    CAD       0.020
 EI1      plan-2    CAM       0.020
 EI1      plan-2    CAE       0.020
 EI1      plan-2    HAF       0.020
 EI1      plan-2    HAD       0.020
 EI1      plan-2    OAB       0.020
 EI1      plan-2    HAE       0.020
 EI1      plan-2    HAG       0.020
# ------------------------------------------------------
