# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 15:19:11 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=C\C(=O)c1c[nH]c2ccc(Cl)cc12)/c3n[nH]nn3
#
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
 100  100  (2Z)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one  ligand  28  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_100
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
 100  N1   N   NR15  0  -0.222  -6.2718  -0.3315   0.0146
 100  N3   N   N     0  -0.241  -5.2473  -1.1328   0.0130
 100  C3   C   CR5   0   0.336  -4.2460  -0.2748   0.0104
 100  N4   N   N     0  -0.323  -4.6839   0.9961   0.0107
 100  N2   N   N     0  -0.048  -5.9705   0.9340   0.0132
 100  C8   C   C     0   0.375  -2.8394  -0.6670   0.0073
 100  C9   C   C1    0  -0.532  -1.8422   0.2528   0.0053
 100  O1   O   OH1   0  -0.601  -2.6454  -1.9685   0.0066
 100  C1   C   CR16  0  -0.240   4.7926   0.8005  -0.0158
 100  C2   C   CR6   0  -0.033   4.1725  -0.4547  -0.0121
 100  C10  C   CR16  0  -0.336   2.8022  -0.6136  -0.0074
 100  C4   C   CR56  0   0.073   2.0150   0.5413  -0.0067
 100  C5   C   CR56  0   0.366   2.6448   1.8001  -0.0102
 100  C6   C   CR16  0  -0.292   4.0263   1.9487  -0.0151
 100  C7   C   CR5   0  -0.123   0.5982   0.7932  -0.0030
 100  C12  C   CR15  0  -0.009   0.4519   2.1679  -0.0042
 100  N9   N   NR15  0  -0.676   1.6587   2.7549  -0.0084
 100  C11  C   C     0   0.381  -0.4620  -0.1877   0.0008
 100  O2   O   O     0  -0.516  -0.1893  -1.4038   0.0018
 100  HN1  H   HNR5  0   0.465  -7.2299  -0.6595   0.0150
 100  H9   H   H     0   0.279  -2.0942   1.3022   0.0065
 100  HO1  H   HOH1  0   0.486  -1.6522  -2.0901   0.0052
 100  H1   H   HCR6  0   0.279   5.8712   0.8715  -0.0199
 100  H10  H   HCR6  0   0.273   2.3579  -1.5976  -0.0043
 100  H6   H   HCR6  0   0.280   4.4920   2.9253  -0.0183
 100  H12  H   HCR5  0   0.311  -0.4427   2.7698  -0.0020
 100  HN9  H   HNR5  0   0.428   1.8101   3.7514  -0.0116
 100  CL1  CL  CL    0  -0.136   5.1814  -1.8704  -0.0135

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
 100  N1   N3   aromatic  1.301  0.020  1.301
 100  N1   N2   aromatic  1.301  0.020  1.301
 100  N1   HN1  single    0.860  0.020  1.020
 100  N3   C3   aromatic  1.319  0.020  1.319
 100  C3   N4   aromatic  1.344  0.020  1.344
 100  C3   C8   single    1.460  0.020  1.460
 100  N4   N2   aromatic  1.288  0.020  1.288
 100  C8   C9   double    1.357  0.020  1.357
 100  C8   O1   single    1.316  0.020  1.316
 100  C9   C11  single    1.449  0.020  1.449
 100  C9   H9   single    0.930  0.020  1.080
 100  O1   HO1  single    0.850  0.020  0.980
 100  C1   C2   aromatic  1.400  0.020  1.400
 100  C1   C6   aromatic  1.380  0.020  1.380
 100  C1   H1   single    0.930  0.020  1.080
 100  C2   C10  aromatic  1.379  0.020  1.379
 100  C2   CL1  single    1.738  0.020  1.738
 100  C10  C4   aromatic  1.398  0.020  1.398
 100  C10  H10  single    0.930  0.020  1.080
 100  C4   C5   aromatic  1.408  0.020  1.408
 100  C4   C7   aromatic  1.439  0.020  1.439
 100  C5   C6   aromatic  1.389  0.020  1.389
 100  C5   N9   aromatic  1.373  0.020  1.373
 100  C6   H6   single    0.930  0.020  1.080
 100  C7   C12  aromatic  1.382  0.020  1.382
 100  C7   C11  single    1.444  0.020  1.444
 100  C12  N9   aromatic  1.342  0.020  1.342
 100  C12  H12  single    0.930  0.020  1.080
 100  N9   HN9  single    0.860  0.020  1.020
 100  C11  O2   double    1.246  0.020  1.246

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
 100  HN1  N1   N2   122.29  3.000
 100  HN1  N1   N3   123.07  3.000
 100  N2   N1   N3   114.64  3.000
 100  C3   N3   N1   101.37  3.000
 100  C8   C3   N4   124.59  3.000
 100  C8   C3   N3   123.83  3.000
 100  N4   C3   N3   111.58  3.000
 100  N2   N4   C3   106.25  3.000
 100  N4   N2   N1   106.16  3.000
 100  O1   C8   C9   124.21  3.000
 100  O1   C8   C3   114.05  3.000
 100  C9   C8   C3   121.73  3.000
 100  H9   C9   C11  121.21  3.000
 100  H9   C9   C8   119.18  3.000
 100  C11  C9   C8   119.61  3.000
 100  HO1  O1   C8   105.45  3.000
 100  H1   C1   C6   119.95  3.000
 100  H1   C1   C2   120.05  3.000
 100  C6   C1   C2   119.99  3.000
 100  CL1  C2   C10  118.86  3.000
 100  CL1  C2   C1   118.23  3.000
 100  C10  C2   C1   122.91  3.000
 100  H10  C10  C4   121.42  3.000
 100  H10  C10  C2   120.92  3.000
 100  C4   C10  C2   117.66  3.000
 100  C7   C4   C5   106.50  3.000
 100  C7   C4   C10  134.36  3.000
 100  C5   C4   C10  119.14  3.000
 100  N9   C5   C6   129.79  3.000
 100  N9   C5   C4   107.50  3.000
 100  C6   C5   C4   122.72  3.000
 100  H6   C6   C5   121.63  3.000
 100  H6   C6   C1   120.79  3.000
 100  C5   C6   C1   117.58  3.000
 100  C11  C7   C12  126.70  3.000
 100  C11  C7   C4   127.15  3.000
 100  C12  C7   C4   106.15  3.000
 100  H12  C12  N9   120.13  3.000
 100  H12  C12  C7   130.01  3.000
 100  N9   C12  C7   109.86  3.000
 100  HN9  N9   C12  124.58  3.000
 100  HN9  N9   C5   125.43  3.000
 100  C12  N9   C5   109.99  3.000
 100  O2   C11  C7   120.13  3.000
 100  O2   C11  C9   120.34  3.000
 100  C7   C11  C9   119.53  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
 100  CONST_01  N4   C3   N3   N1      0.00   0.0  0
 100  CONST_02  C3   N4   N2   N1      0.00   0.0  0
 100  CONST_03  N4   N2   N1   N3      0.00   0.0  0
 100  CONST_04  N2   N4   C3   N3      0.00   0.0  0
 100  CONST_05  N2   N1   N3   C3      0.00   0.0  0
 100  CONST_06  C4   C10  C2   C1      0.00   0.0  0
 100  CONST_07  C4   C5   C6   C1      0.00   0.0  0
 100  CONST_08  N9   C5   C6   C1    180.00   0.0  0
 100  CONST_09  C5   C6   C1   C2      0.00   0.0  0
 100  CONST_10  C5   C4   C10  C2      0.00   0.0  0
 100  CONST_11  C7   C4   C10  C2    180.00   0.0  0
 100  CONST_12  C6   C1   C2   C10     0.00   0.0  0
 100  CONST_13  C6   C5   C4   C10     0.00   0.0  0
 100  CONST_14  N9   C5   C4   C10   180.00   0.0  0
 100  CONST_15  C12  C7   C4   C10   180.00   0.0  0
 100  CONST_16  C12  N9   C5   C4      0.00   0.0  0
 100  CONST_17  N9   C12  C7   C4      0.00   0.0  0
 100  CONST_18  C12  C7   C4   C5      0.00   0.0  0
 100  CONST_19  C7   C12  N9   C5      0.00   0.0  0
 100  CONST_20  C7   C4   C5   C6    180.00   0.0  0
 100  CONST_21  C12  N9   C5   C6    180.00   0.0  0
 100  CONST_22  N9   C5   C4   C7      0.00   0.0  0
 100  CONST_23  C8   C3   N3   N1    180.00   0.0  0
 100  CONST_24  C8   C3   N4   N2    180.00   0.0  0
 100  CONST_25  C11  C7   C4   C10     0.00   0.0  0
 100  CONST_26  CL1  C2   C10  C4    180.00   0.0  0
 100  CONST_27  C11  C7   C4   C5    180.00   0.0  0
 100  CONST_28  CL1  C2   C1   C6    180.00   0.0  0
 100  CONST_29  C11  C7   C12  N9    180.00   0.0  0
 100  CONST_30  HN1  N1   N3   C3    180.00   0.0  0
 100  CONST_31  H10  C10  C2   C1    180.00   0.0  0
 100  CONST_32  H6   C6   C1   C2    180.00   0.0  0
 100  CONST_33  H1   C1   C2   C10   180.00   0.0  0
 100  CONST_34  HN9  N9   C5   C4    180.00   0.0  0
 100  CONST_35  H12  C12  C7   C4    180.00   0.0  0
 100  Var_01    C9   C8   C3   N3   -179.97  30.0  2
 100  Var_02    C4   C7   C11  C9    179.94  30.0  2
 100  Var_03    C11  C9   C8   C3   -179.93   0.0  2
 100  Var_04    C7   C11  C9   C8    179.92  30.0  2

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
 100  plan-1  N1   0.020
 100  plan-1  N3   0.020
 100  plan-1  C3   0.020
 100  plan-1  N4   0.020
 100  plan-1  N2   0.020
 100  plan-1  C8   0.020
 100  plan-1  HN1  0.020
 100  plan-2  C1   0.020
 100  plan-2  C2   0.020
 100  plan-2  C10  0.020
 100  plan-2  C4   0.020
 100  plan-2  C5   0.020
 100  plan-2  C6   0.020
 100  plan-2  C7   0.020
 100  plan-2  C12  0.020
 100  plan-2  N9   0.020
 100  plan-2  C11  0.020
 100  plan-2  H1   0.020
 100  plan-2  H10  0.020
 100  plan-2  H6   0.020
 100  plan-2  H12  0.020
 100  plan-2  HN9  0.020
 100  plan-2  CL1  0.020
 100  plan-3  C9   0.020
 100  plan-3  C7   0.020
 100  plan-3  C11  0.020
 100  plan-3  O2   0.020
 100  plan-4  C3   0.020
 100  plan-4  C8   0.020
 100  plan-4  C9   0.020
 100  plan-4  O1   0.020
 100  plan-4  C11  0.020
 100  plan-4  H9   0.020

