# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 08:55:17 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1O)c2ccc\3c(NC(=O)C\3=C\c4[nH]ccc4)c2
#
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
 43A  43A  (3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-pyrrol-2-ylmethylidene)-1,3-dihydro-2H-indol-2-one  ligand  41  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_43A
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
 43A  C1   C  CR6   0   0.272   5.6930  -0.6380  -0.1168
 43A  C2   C  CR6   0   0.323   5.0912   0.6286  -0.0180
 43A  C3   C  CR16  0  -0.455   3.7121   0.7409  -0.0083
 43A  C4   C  CR6   0   0.095   2.8949  -0.3934  -0.0987
 43A  C5   C  CR16  0  -0.331   3.5036  -1.6398  -0.1946
 43A  C6   C  CR16  0  -0.330   4.8876  -1.7596  -0.2027
 43A  O7   O  OH1   0  -0.629   7.0325  -0.7814  -0.1287
 43A  O8   O  O2    0  -0.489   5.9582   1.6594   0.0740
 43A  C9   C  CH3   0  -0.433   5.4440   2.9751   0.1286
 43A  C10  C  CR6   0   0.074   1.4260  -0.2569  -0.0983
 43A  C11  C  CR16  0  -0.369   0.6294  -1.2351   0.5101
 43A  C12  C  CR56  0   0.411  -0.7396  -1.0779   0.4797
 43A  C13  C  CR56  0   0.069  -1.3604   0.0200  -0.1284
 43A  C14  C  CR16  0  -0.361  -0.5702   0.9875  -0.7268
 43A  C15  C  CR16  0  -0.321   0.8110   0.8420  -0.7093
 43A  N16  N  NR15  0  -0.769  -1.7222  -1.8975   1.0102
 43A  C17  C  CR5   0   0.536  -2.9744  -1.4081   0.7833
 43A  C18  C  CR5   0  -0.067  -2.7956  -0.1429   0.0373
 43A  O19  O  O     0  -0.491  -4.0056  -1.9605   1.1554
 43A  C20  C  C1    0  -0.372  -3.7483   0.7180  -0.4102
 43A  C21  C  CR5   0   0.338  -5.1633   0.6995  -0.3298
 43A  N22  N  NR15  0  -0.661  -5.9375  -0.2669   0.2544
 43A  C23  C  CR15  0  -0.029  -7.2353   0.0518   0.1395
 43A  C24  C  CR15  0  -0.360  -7.3381   1.2590  -0.5363
 43A  C25  C  CR15  0  -0.328  -6.0345   1.6679  -0.8331
 43A  H3   H  HCR6  0   0.278   3.2524   1.7152   0.0964
 43A  H5   H  HCR6  0   0.252   2.9023  -2.5348  -0.2896
 43A  H6   H  HCR6  0   0.266   5.3487  -2.7358  -0.2885
 43A  HO7  H  HOH1  0   0.473   7.4614   0.0801  -0.0569
 43A  H91  H  HCH3  0   0.264   6.3011   3.6407   0.1871
 43A  H92  H  HCH3  0   0.231   4.8645   3.2197  -0.7655
 43A  H93  H  HCH3  0   0.231   4.8169   3.1282   1.0104
 43A  H11  H  HCR6  0   0.264   1.0760  -2.0838   1.0122
 43A  H14  H  HCR6  0   0.251  -1.0119   1.8486  -1.2131
 43A  H15  H  HCR6  0   0.250   1.4191   1.5897  -1.2016
 43A  H16  H  HNR5  0   0.413  -1.5492  -2.7586   1.5057
 43A  H20  H  H     0   0.270  -3.3789   1.5968  -0.9303
 43A  H22  H  HNR5  0   0.432  -5.5330  -1.0870   0.7033
 43A  H23  H  HCR5  0   0.282  -8.0053  -0.5888   0.5377
 43A  H24  H  HCR5  0   0.257  -8.2552   1.7719  -0.7770
 43A  H25  H  HCR5  0   0.262  -5.7323   2.5641  -1.3533

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
 43A  C1   C2   aromatic  1.406  0.020  1.406
 43A  C1   C6   aromatic  1.383  0.020  1.383
 43A  C1   O7   single    1.347  0.020  1.347
 43A  C2   C3   aromatic  1.384  0.020  1.384
 43A  C2   O8   single    1.350  0.020  1.350
 43A  C3   C4   aromatic  1.401  0.020  1.401
 43A  C3   H3   single    0.930  0.020  1.080
 43A  C4   C5   aromatic  1.390  0.020  1.390
 43A  C4   C10  single    1.475  0.020  1.475
 43A  C5   C6   aromatic  1.389  0.020  1.389
 43A  C5   H5   single    0.930  0.020  1.080
 43A  C6   H6   single    0.930  0.020  1.080
 43A  O7   HO7  single    0.850  0.020  0.980
 43A  O8   C9   single    1.414  0.020  1.414
 43A  C9   H91  single    0.970  0.020  1.090
 43A  C9   H92  single    0.970  0.020  1.090
 43A  C9   H93  single    0.970  0.020  1.090
 43A  C10  C11  aromatic  1.401  0.020  1.401
 43A  C10  C15  aromatic  1.400  0.020  1.400
 43A  C11  C12  aromatic  1.378  0.020  1.378
 43A  C11  H11  single    0.930  0.020  1.080
 43A  C12  C13  aromatic  1.400  0.020  1.400
 43A  C12  N16  single    1.385  0.020  1.385
 43A  C13  C14  aromatic  1.385  0.020  1.385
 43A  C13  C18  single    1.454  0.020  1.454
 43A  C14  C15  aromatic  1.389  0.020  1.389
 43A  C14  H14  single    0.930  0.020  1.080
 43A  C15  H15  single    0.930  0.020  1.080
 43A  N16  C17  single    1.363  0.020  1.363
 43A  N16  H16  single    0.860  0.020  1.020
 43A  C17  C18  single    1.480  0.020  1.480
 43A  C17  O19  double    1.228  0.020  1.228
 43A  C18  C20  double    1.360  0.020  1.360
 43A  C20  C21  single    1.417  0.020  1.417
 43A  C20  H20  single    0.930  0.020  1.080
 43A  C21  N22  aromatic  1.369  0.020  1.369
 43A  C21  C25  aromatic  1.396  0.020  1.396
 43A  N22  C23  aromatic  1.341  0.020  1.341
 43A  N22  H22  single    0.860  0.020  1.020
 43A  C23  C24  aromatic  1.387  0.020  1.387
 43A  C23  H23  single    0.930  0.020  1.080
 43A  C24  C25  aromatic  1.398  0.020  1.398
 43A  C24  H24  single    0.930  0.020  1.080
 43A  C25  H25  single    0.930  0.020  1.080

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
 43A  O7   C1   C6   119.47  3.000
 43A  O7   C1   C2   121.48  3.000
 43A  C6   C1   C2   119.05  3.000
 43A  O8   C2   C3   125.28  3.000
 43A  O8   C2   C1   114.70  3.000
 43A  C3   C2   C1   120.02  3.000
 43A  H3   C3   C4   119.16  3.000
 43A  H3   C3   C2   119.81  3.000
 43A  C4   C3   C2   121.01  3.000
 43A  C10  C4   C5   121.25  3.000
 43A  C10  C4   C3   120.40  3.000
 43A  C5   C4   C3   118.35  3.000
 43A  H5   C5   C6   118.79  3.000
 43A  H5   C5   C4   120.27  3.000
 43A  C6   C5   C4   120.92  3.000
 43A  H6   C6   C5   120.16  3.000
 43A  H6   C6   C1   119.19  3.000
 43A  C5   C6   C1   120.64  3.000
 43A  HO7  O7   C1   110.26  3.000
 43A  C9   O8   C2   118.66  3.000
 43A  H93  C9   H92  108.94  3.000
 43A  H93  C9   H91  108.87  3.000
 43A  H92  C9   H91  108.97  3.000
 43A  H93  C9   O8   111.73  3.000
 43A  H92  C9   O8   111.68  3.000
 43A  H91  C9   O8   106.57  3.000
 43A  C15  C10  C11  119.21  3.000
 43A  C15  C10  C4   120.66  3.000
 43A  C11  C10  C4   120.13  3.000
 43A  H11  C11  C12  120.63  3.000
 43A  H11  C11  C10  120.95  3.000
 43A  C12  C11  C10  118.41  3.000
 43A  N16  C12  C13  108.41  3.000
 43A  N16  C12  C11  128.95  3.000
 43A  C13  C12  C11  122.64  3.000
 43A  C18  C13  C14  133.68  3.000
 43A  C18  C13  C12  107.48  3.000
 43A  C14  C13  C12  118.84  3.000
 43A  H14  C14  C15  119.64  3.000
 43A  H14  C14  C13  121.10  3.000
 43A  C15  C14  C13  119.25  3.000
 43A  H15  C15  C14  118.73  3.000
 43A  H15  C15  C10  119.61  3.000
 43A  C14  C15  C10  121.65  3.000
 43A  H16  N16  C17  123.08  3.000
 43A  H16  N16  C12  124.88  3.000
 43A  C17  N16  C12  112.05  3.000
 43A  O19  C17  C18  129.73  3.000
 43A  O19  C17  N16  124.02  3.000
 43A  C18  C17  N16  106.25  3.000
 43A  C20  C18  C17  128.51  3.000
 43A  C20  C18  C13  125.67  3.000
 43A  C17  C18  C13  105.82  3.000
 43A  H20  C20  C21  112.17  3.000
 43A  H20  C20  C18  115.57  3.000
 43A  C21  C20  C18  132.26  3.000
 43A  C25  C21  N22  106.89  3.000
 43A  C25  C21  C20  126.39  3.000
 43A  N22  C21  C20  126.72  3.000
 43A  H22  N22  C23  127.82  3.000
 43A  H22  N22  C21  122.13  3.000
 43A  C23  N22  C21  110.05  3.000
 43A  H23  C23  C24  130.11  3.000
 43A  H23  C23  N22  121.22  3.000
 43A  C24  C23  N22  108.67  3.000
 43A  H24  C24  C25  127.35  3.000
 43A  H24  C24  C23  125.86  3.000
 43A  C25  C24  C23  106.79  3.000
 43A  H25  C25  C24  127.31  3.000
 43A  H25  C25  C21  125.09  3.000
 43A  C24  C25  C21  107.60  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
 43A  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 43A  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 43A  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 43A  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 43A  CONST_05  C10  C4   C3   C2    180.00   0.0  0
 43A  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 43A  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 43A  CONST_10  C12  C11  C10  C4    180.00   0.0  0
 43A  CONST_11  C14  C15  C10  C4    180.00   0.0  0
 43A  CONST_14  C10  C4   C5   C6    180.00   0.0  0
 43A  CONST_15  C13  C12  C11  C10     0.00   0.0  0
 43A  CONST_16  C13  C14  C15  C10     0.00   0.0  0
 43A  CONST_17  C14  C15  C10  C11     0.00   0.0  0
 43A  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 43A  CONST_19  C15  C10  C11  C12     0.00   0.0  0
 43A  CONST_20  C15  C14  C13  C12     0.00   0.0  0
 43A  CONST_21  C24  C23  N22  C21     0.00   0.0  0
 43A  CONST_22  C23  C24  C25  C21     0.00   0.0  0
 43A  CONST_23  C24  C25  C21  N22     0.00   0.0  0
 43A  CONST_24  C25  C24  C23  N22     0.00   0.0  0
 43A  CONST_25  C25  C21  N22  C23     0.00   0.0  0
 43A  CONST_26  C18  C17  N16  C12     0.00   0.0  0
 43A  CONST_27  O7   C1   C2   C3    180.00   0.0  0
 43A  CONST_28  O8   C2   C3   C4    180.00   0.0  0
 43A  CONST_29  O7   C1   C6   C5    180.00   0.0  0
 43A  CONST_30  O8   C2   C1   C6    180.00   0.0  0
 43A  CONST_31  C23  N22  C21  C20   180.00   0.0  0
 43A  CONST_32  C24  C25  C21  C20   180.00   0.0  0
 43A  CONST_33  O19  C17  N16  C12   180.00   0.0  0
 43A  CONST_34  H3   C3   C2   C1    180.00   0.0  0
 43A  CONST_35  H5   C5   C6   C1    180.00   0.0  0
 43A  CONST_36  H6   C6   C1   C2    180.00   0.0  0
 43A  CONST_37  H11  C11  C10  C4      0.00   0.0  0
 43A  CONST_38  H15  C15  C10  C4      0.00   0.0  0
 43A  CONST_39  H14  C14  C15  C10   180.00   0.0  0
 43A  CONST_40  H23  C23  N22  C21   180.00   0.0  0
 43A  CONST_41  H24  C24  C25  C21   180.00   0.0  0
 43A  CONST_42  H25  C25  C21  N22   180.00   0.0  0
 43A  CONST_43  H22  N22  C23  C24   180.00   0.0  0
 43A  CONST_44  H16  N16  C17  C18   180.00   0.0  0
 43A  Var_01    C21  C20  C18  C13   179.94  30.0  2
 43A  Var_02    N22  C21  C20  C18    -0.41  30.0  2
 43A  Var_03    H91  C9   O8   C2   -179.32  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
 43A  plan-1  C20  0.020
 43A  plan-1  C21  0.020
 43A  plan-1  N22  0.020
 43A  plan-1  C23  0.020
 43A  plan-1  C24  0.020
 43A  plan-1  C25  0.020
 43A  plan-1  H22  0.020
 43A  plan-1  H23  0.020
 43A  plan-1  H24  0.020
 43A  plan-1  H25  0.020
 43A  plan-2  C1   0.020
 43A  plan-2  C2   0.020
 43A  plan-2  C3   0.020
 43A  plan-2  C4   0.020
 43A  plan-2  C5   0.020
 43A  plan-2  C6   0.020
 43A  plan-2  O7   0.020
 43A  plan-2  O8   0.020
 43A  plan-2  C10  0.020
 43A  plan-2  H3   0.020
 43A  plan-2  H5   0.020
 43A  plan-2  H6   0.020
 43A  plan-3  C4   0.020
 43A  plan-3  C10  0.020
 43A  plan-3  C11  0.020
 43A  plan-3  C12  0.020
 43A  plan-3  C13  0.020
 43A  plan-3  C14  0.020
 43A  plan-3  C15  0.020
 43A  plan-3  N16  0.020
 43A  plan-3  C17  0.020
 43A  plan-3  C18  0.020
 43A  plan-3  O19  0.020
 43A  plan-3  C20  0.020
 43A  plan-3  H11  0.020
 43A  plan-3  H14  0.020
 43A  plan-3  H15  0.020
 43A  plan-3  H16  0.020

