# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:23:24 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: (2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](C(=O)N\N=C\c1ccc(O)c(Br)c1)c2cccc(Cl)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
 T82  T82  "(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium"
  ligand  38  23  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T82
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
 T82  C11  C   CR16  0  -0.366  15.4300  5.2898  19.8218
 T82  C12  C   CR6   0   0.403  15.8713  3.9701  19.7683
 T82  C14  C   CR6   0  -0.193  14.9438  2.9758  19.4336
 T82  C16  C   CR16  0  -0.256  13.6298  3.2868  19.1516
 T82  C17  C   CR6   0   0.150   7.4165  4.9051  16.2075
 T82  C18  C   CR16  0  -0.282   7.7073  4.1265  15.0888
 T82  C19  C   CR16  0  -0.241   7.6715  4.6823  13.8189
 T82  C20  C   CR16  0  -0.228   7.3444  6.0189  13.6380
 T82  C21  C   CR6   0  -0.020   7.0562  6.7847  14.7555
 T82  C23  C   CR16  0  -0.280   7.0900  6.2457  16.0322
 T82  C10  C   CR16  0  -0.282  14.1118  5.6030  19.5445
 T82  C02  C   CH2   0  -0.259   6.2631  3.3158  17.7708
 T82  C03  C   CH1   0  -0.482   7.4135  4.3091  17.5971
 T82  C04  C   C     0   0.577   8.7595  3.6554  17.8749
 T82  C09  C   CR6   0   0.040  13.1945  4.6127  19.2020
 T82  N06  N   NH1   0  -0.509   9.7066  4.5331  18.2971
 T82  N07  N   N     0  -0.195  10.9619  4.1176  18.5395
 T82  O05  O   O     0  -0.450   8.9743  2.4713  17.7086
 T82  O13  O   OH1   0  -0.600  17.1314  3.6057  20.0227
 T82  BR   BR  BR    0  -0.026  15.5162  1.1825  19.3758
 T82  CL   CL  CL    0  -0.128   6.6433  8.4575  14.5585
 T82  H1   H   HCR6  0   0.286  16.1286  6.0766  20.0824
 T82  H2   H   HCR6  0   0.279  12.9293  2.5033  18.8927
 T82  H3   H   HCR6  0   0.259   7.9646  3.0815  15.2053
 T82  H4   H   HCR6  0   0.268   7.9000  4.0709  12.9560
 T82  H5   H   HCR6  0   0.279   7.3159  6.4526  12.6477
 T82  H6   H   HCR6  0   0.277   6.8596  6.8655  16.8897
 T82  H7   H   HCR6  0   0.269  13.7946  6.6374  19.5938
 T82  H8   H   HCH2  0   0.241   5.3401  3.8543  17.5491
 T82  H9   H   HCH2  0   0.211   6.3480  2.5228  17.0176
 T82  H10  H   HCH1  0   0.284   7.2605  5.1163  18.3195
 T82  H13  H   HNH2  0   0.353   5.2918  2.4007  19.2948
 T82  H14  H   HNH2  0   0.345   6.8757  2.0987  19.2786
 T82  H16  H   HNH1  0   0.413   9.4667  5.5126  18.4158
 T82  H18  H   HOH1  0   0.485  17.6771  4.3754  20.2268
 T82  C08  C   C1    0  -0.072  11.8154  4.9845  18.9087
 T82  N01  N   NH2   0  -0.801   6.1931  2.8321  19.1384
 T82  H11  H   H     0   0.250  11.5621  6.0416  19.0225

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
 T82  C20  C19  aromatic  1.388  0.020  1.388
 T82  C20  C21  aromatic  1.385  0.020  1.385
 T82  C19  C18  aromatic  1.387  0.020  1.387
 T82  CL   C21  single    1.734  0.020  1.734
 T82  C21  C23  aromatic  1.386  0.020  1.386
 T82  C18  C17  aromatic  1.394  0.020  1.394
 T82  C23  C17  aromatic  1.391  0.020  1.391
 T82  C17  C03  single    1.512  0.020  1.512
 T82  C03  C02  single    1.530  0.020  1.530
 T82  C03  C04  single    1.522  0.020  1.522
 T82  O05  C04  double    1.215  0.020  1.215
 T82  C02  N01  single    1.452  0.020  1.452
 T82  C04  N06  single    1.359  0.020  1.359
 T82  N06  N07  single    1.344  0.020  1.344
 T82  N07  C08  double    1.271  0.020  1.271
 T82  C08  C09  single    1.458  0.020  1.458
 T82  C09  C10  aromatic  1.393  0.020  1.393
 T82  C09  C16  aromatic  1.396  0.020  1.396
 T82  C10  C11  aromatic  1.383  0.020  1.383
 T82  C16  C14  aromatic  1.379  0.020  1.379
 T82  C14  C12  aromatic  1.400  0.020  1.400
 T82  C14  BR   single    1.883  0.020  1.883
 T82  C11  C12  aromatic  1.392  0.020  1.392
 T82  C12  O13  single    1.336  0.020  1.336
 T82  C11  H1   single    0.930  0.020  1.080
 T82  C16  H2   single    0.930  0.020  1.080
 T82  C18  H3   single    0.930  0.020  1.080
 T82  C19  H4   single    0.930  0.020  1.080
 T82  C20  H5   single    0.930  0.020  1.080
 T82  C23  H6   single    0.930  0.020  1.080
 T82  C10  H7   single    0.930  0.020  1.080
 T82  C02  H8   single    0.970  0.020  1.090
 T82  C02  H9   single    0.970  0.020  1.090
 T82  C03  H10  single    0.970  0.020  1.090
 T82  C08  H11  single    0.930  0.020  1.080
 T82  N01  H13  single    0.890  0.020  1.040
 T82  N01  H14  single    0.890  0.020  1.040
 T82  N06  H16  single    0.860  0.020  1.020
 T82  O13  H18  single    0.850  0.020  0.980

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
 T82  H1   C11  C10  119.88  3.000
 T82  H1   C11  C12  119.53  3.000
 T82  C10  C11  C12  120.59  3.000
 T82  O13  C12  C14  118.45  3.000
 T82  O13  C12  C11  123.37  3.000
 T82  C14  C12  C11  118.18  3.000
 T82  BR   C14  C16  119.86  3.000
 T82  BR   C14  C12  118.83  3.000
 T82  C16  C14  C12  121.31  3.000
 T82  H2   C16  C09  119.62  3.000
 T82  H2   C16  C14  120.15  3.000
 T82  C09  C16  C14  120.24  3.000
 T82  C03  C17  C23  119.69  3.000
 T82  C03  C17  C18  121.19  3.000
 T82  C23  C17  C18  119.09  3.000
 T82  H3   C18  C19  119.45  3.000
 T82  H3   C18  C17  120.17  3.000
 T82  C19  C18  C17  120.38  3.000
 T82  H4   C19  C20  119.34  3.000
 T82  H4   C19  C18  119.90  3.000
 T82  C20  C19  C18  120.76  3.000
 T82  H5   C20  C21  120.77  3.000
 T82  H5   C20  C19  120.78  3.000
 T82  C21  C20  C19  118.45  3.000
 T82  CL   C21  C23  119.04  3.000
 T82  C23  C21  C20  121.54  3.000
 T82  CL   C21  C20  119.42  3.000
 T82  H6   C23  C21  120.11  3.000
 T82  H6   C23  C17  120.12  3.000
 T82  C21  C23  C17  119.78  3.000
 T82  H7   C10  C09  119.83  3.000
 T82  H7   C10  C11  119.10  3.000
 T82  C09  C10  C11  121.07  3.000
 T82  H9   C02  H8   106.42  3.000
 T82  H9   C02  N01  114.18  3.000
 T82  H8   C02  N01  108.36  3.000
 T82  H9   C02  C03  109.46  3.000
 T82  H8   C02  C03  107.01  3.000
 T82  N01  C02  C03  111.07  3.000
 T82  H10  C03  C04  108.66  3.000
 T82  H10  C03  C02  107.39  3.000
 T82  C04  C03  C02  111.44  3.000
 T82  H10  C03  C17  108.44  3.000
 T82  C04  C03  C17  109.59  3.000
 T82  C02  C03  C17  111.22  3.000
 T82  O05  C04  N06  123.30  3.000
 T82  N06  C04  C03  113.32  3.000
 T82  O05  C04  C03  123.37  3.000
 T82  C08  C09  C10  119.41  3.000
 T82  C10  C09  C16  118.61  3.000
 T82  C08  C09  C16  121.98  3.000
 T82  H16  N06  N07  119.84  3.000
 T82  H16  N06  C04  119.66  3.000
 T82  N07  N06  C04  120.49  3.000
 T82  N06  N07  C08  117.94  3.000
 T82  H18  O13  C12  110.84  3.000
 T82  H11  C08  N07  122.29  3.000
 T82  H11  C08  C09  116.41  3.000
 T82  N07  C08  C09  121.30  3.000
 T82  H14  N01  H13  105.70  3.000
 T82  H14  N01  C02  109.84  3.000
 T82  H13  N01  C02  109.31  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
 T82  CONST_01  C16  C09  C10  C11    0.00   0.0  0
 T82  CONST_02  C16  C14  C12  C11    0.00   0.0  0
 T82  CONST_03  C09  C16  C14  C12    0.00   0.0  0
 T82  CONST_04  C09  C10  C11  C12    0.00   0.0  0
 T82  CONST_05  C10  C09  C16  C14    0.00   0.0  0
 T82  CONST_06  C10  C11  C12  C14    0.00   0.0  0
 T82  CONST_07  C20  C19  C18  C17    0.00   0.0  0
 T82  CONST_08  C20  C21  C23  C17    0.00   0.0  0
 T82  CONST_09  C21  C20  C19  C18    0.00   0.0  0
 T82  CONST_10  C21  C23  C17  C18    0.00   0.0  0
 T82  CONST_11  C23  C21  C20  C19    0.00   0.0  0
 T82  CONST_12  C23  C17  C18  C19    0.00   0.0  0
 T82  CONST_13  C08  C09  C10  C11  180.00   0.0  0
 T82  CONST_14  BR   C14  C12  C11  180.00   0.0  0
 T82  CONST_15  C08  C09  C16  C14  180.00   0.0  0
 T82  CONST_16  O13  C12  C14  C16  180.00   0.0  0
 T82  CONST_17  CL   C21  C23  C17  180.00   0.0  0
 T82  CONST_18  CL   C21  C20  C19  180.00   0.0  0
 T82  CONST_19  C03  C17  C18  C19  180.00   0.0  0
 T82  CONST_20  C03  C17  C23  C21  180.00   0.0  0
 T82  CONST_21  O13  C12  C11  C10  180.00   0.0  0
 T82  CONST_22  BR   C14  C16  C09  180.00   0.0  0
 T82  CONST_23  H2   C16  C14  C12  180.00   0.0  0
 T82  CONST_24  H7   C10  C11  C12  180.00   0.0  0
 T82  CONST_25  H1   C11  C12  C14  180.00   0.0  0
 T82  CONST_26  H7   C10  C09  C16  180.00   0.0  0
 T82  CONST_27  H4   C19  C18  C17  180.00   0.0  0
 T82  CONST_28  H5   C20  C19  C18  180.00   0.0  0
 T82  CONST_29  H6   C23  C17  C18  180.00   0.0  0
 T82  CONST_30  H3   C18  C19  C20  180.00   0.0  0
 T82  CONST_31  H6   C23  C21  C20  180.00   0.0  0
 T82  CONST_32  H4   C19  C20  C21  180.00   0.0  0
 T82  CONST_33  H5   C20  C21  C23  180.00   0.0  0
 T82  CONST_34  H3   C18  C17  C23  180.00   0.0  0
 T82  CONST_35  H2   C16  C09  C10  180.00   0.0  0
 T82  CONST_36  H1   C11  C10  C09  180.00   0.0  0
 T82  CONST_37  N07  N06  C04  C03  180.00   0.0  0
 T82  CONST_38  O05  C04  N06  N07    0.00   0.0  0
 T82  CONST_39  H16  N06  C04  C03    0.00   0.0  0
 T82  CONST_40  H16  N06  C04  O05  180.00   0.0  0
 T82  Var_01    N07  C08  C09  C16   -2.96  30.0  1
 T82  Var_02    N07  C08  C09  C10  177.10  30.0  1
 T82  Var_03    H11  C08  C09  C16  177.14  30.0  1
 T82  Var_04    H11  C08  C09  C10   -2.81  30.0  1
 T82  Var_05    N06  N07  C08  C09  179.48   0.0  2
 T82  Var_06    C08  N07  N06  C04  178.72  30.0  3
 T82  Var_07    H11  C08  N07  N06   -0.62   0.0  2
 T82  Var_08    H13  N01  C02  C03  163.83  30.0  3
 T82  Var_09    H14  N01  C02  C03  -80.62  30.0  3
 T82  Var_10    H16  N06  N07  C08   -0.30  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 T82  chir_01  C03  C17  C02  C04  negativ

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
 T82  plan-1  C17  0.020
 T82  plan-1  C18  0.020
 T82  plan-1  C19  0.020
 T82  plan-1  C20  0.020
 T82  plan-1  C21  0.020
 T82  plan-1  C23  0.020
 T82  plan-1  C03  0.020
 T82  plan-1  CL   0.020
 T82  plan-1  H3   0.020
 T82  plan-1  H4   0.020
 T82  plan-1  H5   0.020
 T82  plan-1  H6   0.020
 T82  plan-2  C11  0.020
 T82  plan-2  C12  0.020
 T82  plan-2  C14  0.020
 T82  plan-2  C16  0.020
 T82  plan-2  C10  0.020
 T82  plan-2  C09  0.020
 T82  plan-2  O13  0.020
 T82  plan-2  BR   0.020
 T82  plan-2  H1   0.020
 T82  plan-2  H2   0.020
 T82  plan-2  H7   0.020
 T82  plan-2  C08  0.020
 T82  plan-3  C03  0.020
 T82  plan-3  C04  0.020
 T82  plan-3  N06  0.020
 T82  plan-3  N07  0.020
 T82  plan-3  O05  0.020
 T82  plan-3  H16  0.020
 T82  plan-4  C09  0.020
 T82  plan-4  N06  0.020
 T82  plan-4  N07  0.020
 T82  plan-4  C08  0.020
 T82  plan-4  H11  0.020

