# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:35:51 2022
#   Inital geometry file: a 83 line input string
#   Ligand name: 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1nc(cc2ccccc12)C3=NNC(=O)N3
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0GW  0GW  "5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one"
  ligand  31  19  .  2022-08-09  2022-08-09
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0GW
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0GW  C4   C  CR6   0   0.508  22.4482  5.9852   0.0218
 0GW  C6   C  CR6   0   0.207  20.2247  5.5157   0.2560
 0GW  C7   C  CR16  0  -0.401  20.0210  5.3633  -1.0830
 0GW  C8   C  CR66  0   0.241  21.1228  5.5341  -1.9555
 0GW  C10  C  CR16  0  -0.236  22.1029  5.5703  -4.1591
 0GW  C13  C  CR66  0  -0.079  22.3830  5.8537  -1.4037
 0GW  C1   C  CH3   0  -0.685  25.2131  6.7599   2.2336
 0GW  C2   C  CH2   0  -0.174  23.7710  6.4240   1.9426
 0GW  O3   O  O2    0  -0.458  23.6358  6.2876   0.5245
 0GW  N5   N  N     0  -0.518  21.4257  5.8253   0.8028
 0GW  C9   C  CR16  0  -0.316  21.0073  5.3964  -3.3550
 0GW  C11  C  CR16  0  -0.252  23.3561  5.8864  -3.6032
 0GW  C12  C  CR16  0  -0.285  23.4970  6.0266  -2.2460
 0GW  C14  C  CR5   0   0.469  19.1482  5.3541   1.2276
 0GW  N15  N  N     0  -0.271  17.9224  5.0431   0.9637
 0GW  N16  N  NR15  0  -0.510  17.3114  5.0133   2.1693
 0GW  C18  C  CR5   0   0.614  18.1413  5.3002   3.2129
 0GW  O19  O  O     0  -0.494  17.8931  5.3504   4.4038
 0GW  N20  N  NR15  0  -0.711  19.3355  5.5212   2.5666
 0GW  H1   H  HCR6  0   0.266  19.0440  5.1178  -1.4781
 0GW  H2   H  HCR6  0   0.267  22.0067  5.4637  -5.2317
 0GW  H3   H  HCH3  0   0.238  25.3449  6.8659   3.3100
 0GW  H4   H  HCH3  0   0.236  25.8859  5.9741   1.8905
 0GW  H5   H  HCH3  0   0.236  25.5074  7.6997   1.7667
 0GW  H6   H  HCH2  0   0.231  23.1048  7.2109   2.3035
 0GW  H7   H  HCH2  0   0.231  23.4772  5.4921   2.4314
 0GW  H8   H  HCR6  0   0.262  20.0430  5.1516  -3.7824
 0GW  H9   H  HCR6  0   0.266  24.2116  6.0195  -4.2515
 0GW  H10  H  HCR6  0   0.263  24.4636  6.2699  -1.8271
 0GW  H11  H  HNR5  0   0.427  16.3344  4.7769   2.2372
 0GW  H12  H  HNR5  0   0.428  20.2082  5.7637   3.0110

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
_chem_comp_bond.value_dist_neutron
 0GW  C10  C11  aromatic  1.407  0.020  1.407
 0GW  C10  C9   aromatic  1.370  0.020  1.370
 0GW  C11  C12  aromatic  1.372  0.020  1.372
 0GW  C9   C8   aromatic  1.411  0.020  1.411
 0GW  C12  C13  aromatic  1.407  0.020  1.407
 0GW  C8   C13  aromatic  1.412  0.020  1.412
 0GW  C8   C7   aromatic  1.416  0.020  1.416
 0GW  C13  C4   aromatic  1.433  0.020  1.433
 0GW  C7   C6   aromatic  1.363  0.020  1.363
 0GW  C4   O3   single    1.325  0.020  1.325
 0GW  C4   N5   aromatic  1.297  0.020  1.297
 0GW  C6   N5   aromatic  1.355  0.020  1.355
 0GW  C6   C14  single    1.459  0.020  1.459
 0GW  O3   C2   single    1.431  0.020  1.431
 0GW  N15  C14  double    1.292  0.020  1.292
 0GW  N15  N16  single    1.352  0.020  1.352
 0GW  C14  N20  single    1.362  0.020  1.362
 0GW  C2   C1   single    1.509  0.020  1.509
 0GW  N16  C18  single    1.364  0.020  1.364
 0GW  N20  C18  single    1.376  0.020  1.376
 0GW  C18  O19  double    1.217  0.020  1.217
 0GW  C7   H1   single    0.930  0.020  1.080
 0GW  C10  H2   single    0.930  0.020  1.080
 0GW  C1   H3   single    0.970  0.020  1.090
 0GW  C1   H4   single    0.970  0.020  1.090
 0GW  C1   H5   single    0.970  0.020  1.090
 0GW  C2   H6   single    0.970  0.020  1.090
 0GW  C2   H7   single    0.970  0.020  1.090
 0GW  C9   H8   single    0.930  0.020  1.080
 0GW  C11  H9   single    0.930  0.020  1.080
 0GW  C12  H10  single    0.930  0.020  1.080
 0GW  N16  H11  single    0.860  0.020  1.020
 0GW  N20  H12  single    0.860  0.020  1.020

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
 0GW  N5   C4   O3   120.44  3.000
 0GW  N5   C4   C13  123.50  3.000
 0GW  O3   C4   C13  116.06  3.000
 0GW  C14  C6   N5   114.23  3.000
 0GW  C14  C6   C7   122.11  3.000
 0GW  N5   C6   C7   123.66  3.000
 0GW  H1   C7   C8   120.33  3.000
 0GW  H1   C7   C6   121.26  3.000
 0GW  C8   C7   C6   118.40  3.000
 0GW  C9   C8   C13  118.86  3.000
 0GW  C13  C8   C7   118.74  3.000
 0GW  C9   C8   C7   122.40  3.000
 0GW  H2   C10  C11  119.53  3.000
 0GW  H2   C10  C9   119.87  3.000
 0GW  C11  C10  C9   120.59  3.000
 0GW  C12  C13  C8   120.01  3.000
 0GW  C8   C13  C4   116.75  3.000
 0GW  C12  C13  C4   123.24  3.000
 0GW  H5   C1   H4   108.67  3.000
 0GW  H5   C1   H3   107.85  3.000
 0GW  H4   C1   H3   107.84  3.000
 0GW  H5   C1   C2   111.56  3.000
 0GW  H4   C1   C2   111.63  3.000
 0GW  H3   C1   C2   109.14  3.000
 0GW  H7   C2   H6   107.62  3.000
 0GW  H7   C2   O3   109.67  3.000
 0GW  H6   C2   O3   109.78  3.000
 0GW  H7   C2   C1   111.14  3.000
 0GW  H6   C2   C1   111.02  3.000
 0GW  O3   C2   C1   107.62  3.000
 0GW  C2   O3   C4   118.86  3.000
 0GW  C6   N5   C4   118.95  3.000
 0GW  H8   C9   C10  120.61  3.000
 0GW  H8   C9   C8   119.11  3.000
 0GW  C10  C9   C8   120.28  3.000
 0GW  H9   C11  C12  119.95  3.000
 0GW  H9   C11  C10  119.69  3.000
 0GW  C12  C11  C10  120.35  3.000
 0GW  H10  C12  C11  119.88  3.000
 0GW  H10  C12  C13  120.23  3.000
 0GW  C11  C12  C13  119.89  3.000
 0GW  N20  C14  N15  111.15  3.000
 0GW  N20  C14  C6   122.65  3.000
 0GW  N15  C14  C6   126.20  3.000
 0GW  N16  N15  C14  104.59  3.000
 0GW  H11  N16  C18  126.01  3.000
 0GW  H11  N16  N15  120.24  3.000
 0GW  C18  N16  N15  113.75  3.000
 0GW  N20  C18  O19  129.04  3.000
 0GW  O19  C18  N16  129.27  3.000
 0GW  N20  C18  N16  101.68  3.000
 0GW  H12  N20  C18  125.63  3.000
 0GW  H12  N20  C14  125.55  3.000
 0GW  C18  N20  C14  108.83  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
 0GW  CONST_01  C11  C12  C13  C4    180.00   0.0  0
 0GW  CONST_02  C9   C8   C13  C4    180.00   0.0  0
 0GW  CONST_03  C7   C8   C13  C4      0.00   0.0  0
 0GW  CONST_04  C7   C6   N5   C4      0.00   0.0  0
 0GW  CONST_05  C9   C8   C7   C6    180.00   0.0  0
 0GW  CONST_06  C13  C8   C7   C6      0.00   0.0  0
 0GW  CONST_07  C13  C4   N5   C6      0.00   0.0  0
 0GW  CONST_08  C10  C9   C8   C7    180.00   0.0  0
 0GW  CONST_09  C12  C13  C8   C7    180.00   0.0  0
 0GW  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 0GW  CONST_11  C11  C12  C13  C8      0.00   0.0  0
 0GW  CONST_12  N5   C4   C13  C8      0.00   0.0  0
 0GW  CONST_13  N5   C6   C7   C8      0.00   0.0  0
 0GW  CONST_14  C13  C12  C11  C10     0.00   0.0  0
 0GW  CONST_15  C13  C8   C9   C10     0.00   0.0  0
 0GW  CONST_16  C12  C13  C4   N5    180.00   0.0  0
 0GW  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 0GW  CONST_18  C12  C13  C8   C9      0.00   0.0  0
 0GW  CONST_19  C14  C6   N5   C4    180.00   0.0  0
 0GW  CONST_20  C14  C6   C7   C8    180.00   0.0  0
 0GW  CONST_21  N16  N15  C14  C6    180.00   0.0  0
 0GW  CONST_22  C18  N20  C14  C6    180.00   0.0  0
 0GW  CONST_23  C18  N16  N15  C14     0.00   0.0  0
 0GW  CONST_24  N16  C18  N20  C14     0.00   0.0  0
 0GW  CONST_25  C18  N20  C14  N15     0.00   0.0  0
 0GW  CONST_26  N20  C18  N16  N15     0.00   0.0  0
 0GW  CONST_27  N20  C14  N15  N16     0.00   0.0  0
 0GW  CONST_28  O3   C4   N5   C6    180.00   0.0  0
 0GW  CONST_29  O3   C4   C13  C8    180.00   0.0  0
 0GW  CONST_30  C12  C13  C4   O3      0.00   0.0  0
 0GW  CONST_31  O19  C18  N20  C14   180.00   0.0  0
 0GW  CONST_32  O19  C18  N16  N15   180.00   0.0  0
 0GW  CONST_33  H10  C12  C13  C4      0.00   0.0  0
 0GW  CONST_34  H8   C9   C8   C7      0.00   0.0  0
 0GW  CONST_35  H2   C10  C9   C8    180.00   0.0  0
 0GW  CONST_36  H10  C12  C13  C8    180.00   0.0  0
 0GW  CONST_37  H10  C12  C11  C10   180.00   0.0  0
 0GW  CONST_38  H9   C11  C12  C13   180.00   0.0  0
 0GW  CONST_39  H8   C9   C8   C13   180.00   0.0  0
 0GW  CONST_40  H1   C7   C8   C13   180.00   0.0  0
 0GW  CONST_41  H1   C7   C6   N5    180.00   0.0  0
 0GW  CONST_42  H9   C11  C10  C9    180.00   0.0  0
 0GW  CONST_43  H1   C7   C8   C9      0.00   0.0  0
 0GW  CONST_44  H8   C9   C10  C11   180.00   0.0  0
 0GW  CONST_45  H2   C10  C11  C12   180.00   0.0  0
 0GW  CONST_46  H1   C7   C6   C14     0.00   0.0  0
 0GW  CONST_47  H12  N20  C14  C6      0.00   0.0  0
 0GW  CONST_48  H11  N16  N15  C14   180.00   0.0  0
 0GW  CONST_49  H12  N20  C14  N15   180.00   0.0  0
 0GW  CONST_50  H12  N20  C18  N16   180.00   0.0  0
 0GW  CONST_51  H11  N16  C18  N20   180.00   0.0  0
 0GW  CONST_52  H11  N16  C18  O19     0.00   0.0  0
 0GW  CONST_53  H12  N20  C18  O19     0.00   0.0  0
 0GW  Var_01    N15  C14  C6   C7      0.93  30.0  2
 0GW  Var_02    N20  C14  C6   C7   -179.11  30.0  2
 0GW  Var_03    N15  C14  C6   N5   -179.02  30.0  2
 0GW  Var_04    N20  C14  C6   N5      0.94  30.0  2
 0GW  Var_05    C2   O3   C4   C13  -179.55  30.0  2
 0GW  Var_06    N5   C4   O3   C2      0.48  30.0  2
 0GW  Var_07    C1   C2   O3   C4    179.72  30.0  3
 0GW  Var_08    H6   C2   O3   C4    -59.35  30.0  3
 0GW  Var_09    H7   C2   O3   C4     58.69  30.0  3
 0GW  Var_10    H3   C1   C2   O3   -179.79  30.0  3
 0GW  Var_11    H4   C1   C2   O3    -60.68  30.0  3
 0GW  Var_12    H5   C1   C2   O3     61.13  30.0  3

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
 0GW  plan-1  C4   0.020
 0GW  plan-1  C6   0.020
 0GW  plan-1  C7   0.020
 0GW  plan-1  C8   0.020
 0GW  plan-1  C10  0.020
 0GW  plan-1  C13  0.020
 0GW  plan-1  O3   0.020
 0GW  plan-1  N5   0.020
 0GW  plan-1  C9   0.020
 0GW  plan-1  C11  0.020
 0GW  plan-1  C12  0.020
 0GW  plan-1  C14  0.020
 0GW  plan-1  H1   0.020
 0GW  plan-1  H2   0.020
 0GW  plan-1  H8   0.020
 0GW  plan-1  H9   0.020
 0GW  plan-1  H10  0.020
 0GW  plan-2  C6   0.020
 0GW  plan-2  C14  0.020
 0GW  plan-2  N15  0.020
 0GW  plan-2  N16  0.020
 0GW  plan-2  C18  0.020
 0GW  plan-2  O19  0.020
 0GW  plan-2  N20  0.020
 0GW  plan-2  H11  0.020
 0GW  plan-2  H12  0.020

