# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:17:38 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23
#
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
 92C  92C  (3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one  ligand  28  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_92C
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
 92C  C10  C   CR56  0   0.078   1.3072  -0.2908   0.0843
 92C  C11  C   CR5   0  -0.077  -0.1419  -0.3910  -0.0382
 92C  C01  C   CR5   0   0.517  -0.4337  -1.8330  -0.2370
 92C  C04  C   CR56  0   0.394   1.8265  -1.5859  -0.0358
 92C  C05  C   CR16  0  -0.303   3.1818  -1.8405   0.0346
 92C  C06  C   CR16  0  -0.236   4.0392  -0.7625   0.2321
 92C  C07  C   CR6   0  -0.041   3.5254   0.5217   0.3521
 92C  C09  C   CR16  0  -0.338   2.1621   0.7796   0.2805
 92C  C12  C   C1    0  -0.350  -1.0083   0.6451   0.0246
 92C  C13  C   CR5   0  -0.110  -2.4316   0.7361  -0.0793
 92C  C14  C   CR15  0  -0.041  -3.1327   1.9649   0.0144
 92C  C18  C   CR15  0   0.018  -3.4495  -0.1953  -0.2772
 92C  N03  N   NR15  0  -0.769   0.7789  -2.4679  -0.2219
 92C  N15  N   N     0  -0.277  -4.4264   1.7996  -0.1126
 92C  N16  N   NR5   0  -0.258  -4.5949   0.4837  -0.2883
 92C  O02  O   O     0  -0.454  -1.5059  -2.3921  -0.3855
 92C  CL8  CL  CL    0  -0.136   4.6180   1.8499   0.5985
 92C  H2   H   HCR6  0   0.278   3.5762  -2.8435  -0.0605
 92C  H3   H   HCR6  0   0.281   5.1059  -0.9289   0.2909
 92C  H4   H   HCR6  0   0.273   1.7907   1.7918   0.3752
 92C  H5   H   H     0   0.265  -0.5464   1.6157   0.1864
 92C  H7   H   HCR5  0   0.273  -2.7134   2.9485   0.1697
 92C  H8   H   HCH3  0   0.267  -6.5346   0.1636   0.4081
 92C  H9   H   HCH3  0   0.266  -6.3895   0.3882  -1.3461
 92C  H10  H   HCH3  0   0.263  -5.8561  -1.1265  -0.5979
 92C  H11  H   HCR5  0   0.309  -3.4171  -1.2622  -0.4036
 92C  H12  H   HNR5  0   0.413   0.8811  -3.4649  -0.3318
 92C  C17  C   CH3   0  -0.506  -5.9241  -0.0510  -0.4662

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
 92C  C05  C06  aromatic  1.391  0.020  1.391
 92C  C05  C04  aromatic  1.381  0.020  1.381
 92C  N03  C04  single    1.382  0.020  1.382
 92C  N03  C01  single    1.369  0.020  1.369
 92C  C06  C07  aromatic  1.388  0.020  1.388
 92C  C04  C10  aromatic  1.400  0.020  1.400
 92C  O02  C01  double    1.218  0.020  1.218
 92C  C01  C11  single    1.485  0.020  1.485
 92C  C07  C09  aromatic  1.389  0.020  1.389
 92C  C07  CL8  single    1.737  0.020  1.737
 92C  C10  C11  single    1.458  0.020  1.458
 92C  C10  C09  aromatic  1.384  0.020  1.384
 92C  C11  C12  double    1.352  0.020  1.352
 92C  C12  C13  single    1.430  0.020  1.430
 92C  C18  C13  aromatic  1.394  0.020  1.394
 92C  C18  N16  aromatic  1.332  0.020  1.332
 92C  C13  C14  aromatic  1.418  0.020  1.418
 92C  N16  C17  single    1.444  0.020  1.444
 92C  N16  N15  aromatic  1.338  0.020  1.338
 92C  C14  N15  aromatic  1.310  0.020  1.310
 92C  C05  H2   single    0.930  0.020  1.080
 92C  C06  H3   single    0.930  0.020  1.080
 92C  C09  H4   single    0.930  0.020  1.080
 92C  C12  H5   single    0.930  0.020  1.080
 92C  C14  H7   single    0.930  0.020  1.080
 92C  C17  H8   single    0.970  0.020  1.090
 92C  C17  H9   single    0.970  0.020  1.090
 92C  C17  H10  single    0.970  0.020  1.090
 92C  C18  H11  single    0.930  0.020  1.080
 92C  N03  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
 92C  C09  C10  C04  119.89  3.000
 92C  C09  C10  C11  132.77  3.000
 92C  C04  C10  C11  107.33  3.000
 92C  C12  C11  C01  128.65  3.000
 92C  C12  C11  C10  125.49  3.000
 92C  C01  C11  C10  105.86  3.000
 92C  O02  C01  N03  124.62  3.000
 92C  O02  C01  C11  129.42  3.000
 92C  N03  C01  C11  105.96  3.000
 92C  N03  C04  C05  129.29  3.000
 92C  N03  C04  C10  108.70  3.000
 92C  C05  C04  C10  122.02  3.000
 92C  H2   C05  C06  120.40  3.000
 92C  H2   C05  C04  121.62  3.000
 92C  C06  C05  C04  117.98  3.000
 92C  H3   C06  C07  120.18  3.000
 92C  H3   C06  C05  119.76  3.000
 92C  C07  C06  C05  120.06  3.000
 92C  CL8  C07  C09  118.85  3.000
 92C  CL8  C07  C06  119.12  3.000
 92C  C09  C07  C06  122.03  3.000
 92C  H4   C09  C07  120.39  3.000
 92C  H4   C09  C10  121.59  3.000
 92C  C07  C09  C10  118.02  3.000
 92C  H5   C12  C13  112.14  3.000
 92C  H5   C12  C11  114.76  3.000
 92C  C13  C12  C11  133.10  3.000
 92C  C18  C13  C14  103.14  3.000
 92C  C14  C13  C12  122.86  3.000
 92C  C18  C13  C12  134.00  3.000
 92C  H7   C14  N15  120.79  3.000
 92C  H7   C14  C13  127.34  3.000
 92C  N15  C14  C13  111.87  3.000
 92C  H11  C18  N16  122.08  3.000
 92C  H11  C18  C13  131.15  3.000
 92C  N16  C18  C13  106.77  3.000
 92C  H12  N03  C04  124.68  3.000
 92C  H12  N03  C01  123.18  3.000
 92C  C04  N03  C01  112.14  3.000
 92C  N16  N15  C14  105.13  3.000
 92C  N15  N16  C18  113.08  3.000
 92C  N15  N16  C17  119.75  3.000
 92C  C18  N16  C17  127.17  3.000
 92C  H10  C17  H9   109.18  3.000
 92C  H10  C17  H8   109.15  3.000
 92C  H9   C17  H8   109.28  3.000
 92C  H10  C17  N16  108.92  3.000
 92C  H9   C17  N16  110.12  3.000
 92C  H8   C17  N16  110.16  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
 92C  CONST_01  C06  C05  C04  C10    0.00   0.0  0
 92C  CONST_02  C06  C07  C09  C10    0.00   0.0  0
 92C  CONST_03  C07  C06  C05  C04    0.00   0.0  0
 92C  CONST_04  C07  C09  C10  C04    0.00   0.0  0
 92C  CONST_05  C09  C07  C06  C05    0.00   0.0  0
 92C  CONST_06  C09  C10  C04  C05    0.00   0.0  0
 92C  CONST_07  N15  N16  C18  C13    0.00   0.0  0
 92C  CONST_08  N16  N15  C14  C13    0.00   0.0  0
 92C  CONST_09  N16  C18  C13  C14    0.00   0.0  0
 92C  CONST_10  C18  N16  N15  C14    0.00   0.0  0
 92C  CONST_11  N15  C14  C13  C18    0.00   0.0  0
 92C  CONST_12  C04  N03  C01  C11    0.00   0.0  0
 92C  CONST_13  CL8  C07  C09  C10  180.00   0.0  0
 92C  CONST_14  CL8  C07  C06  C05  180.00   0.0  0
 92C  CONST_15  N16  C18  C13  C12  180.00   0.0  0
 92C  CONST_16  N15  C14  C13  C12  180.00   0.0  0
 92C  CONST_17  C17  N16  C18  C13  180.00   0.0  0
 92C  CONST_18  C17  N16  N15  C14  180.00   0.0  0
 92C  CONST_19  O02  C01  N03  C04  180.00   0.0  0
 92C  CONST_20  H2   C05  C04  C10  180.00   0.0  0
 92C  CONST_21  H4   C09  C10  C11    0.00   0.0  0
 92C  CONST_22  H3   C06  C05  C04  180.00   0.0  0
 92C  CONST_23  H11  C18  C13  C14  180.00   0.0  0
 92C  CONST_24  H7   C14  C13  C18  180.00   0.0  0
 92C  CONST_25  H12  N03  C01  C11  180.00   0.0  0
 92C  Var_01    C13  C12  C11  C10  179.62  30.0  2
 92C  Var_02    C18  C13  C12  C11    0.25  30.0  2
 92C  Var_03    H8   C17  N16  C18  119.52  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
 92C  plan-1  C12  0.020
 92C  plan-1  C13  0.020
 92C  plan-1  C14  0.020
 92C  plan-1  C18  0.020
 92C  plan-1  N15  0.020
 92C  plan-1  N16  0.020
 92C  plan-1  H7   0.020
 92C  plan-1  H11  0.020
 92C  plan-1  C17  0.020
 92C  plan-2  C10  0.020
 92C  plan-2  C11  0.020
 92C  plan-2  C01  0.020
 92C  plan-2  C04  0.020
 92C  plan-2  C05  0.020
 92C  plan-2  C06  0.020
 92C  plan-2  C07  0.020
 92C  plan-2  C09  0.020
 92C  plan-2  C12  0.020
 92C  plan-2  N03  0.020
 92C  plan-2  O02  0.020
 92C  plan-2  CL8  0.020
 92C  plan-2  H2   0.020
 92C  plan-2  H3   0.020
 92C  plan-2  H4   0.020
 92C  plan-2  H12  0.020

