# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:33:02 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3C#N
#
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
 FY7  FY7  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 2-cyanobenzoate'  ligand  45  32  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FY7
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
 FY7  C29  C   CR16   0  -0.219  -0.8580   4.2791  -1.4277
 FY7  C28  C   CR16   0  -0.236  -1.1572   5.2042  -0.4410
 FY7  C27  C   CR16   0  -0.245  -0.8271   4.9400   0.8798
 FY7  C26  C   CR6    0   0.044  -0.1873   3.7500   1.2097
 FY7  C25  C   CR6    0  -0.001   0.1132   2.8102   0.2156
 FY7  C21  C   C      0   0.560   0.8182   1.5626   0.5811
 FY7  O22  O   O      0  -0.385   1.5186   1.4183   1.5416
 FY7  C2   C   CR6    0  -0.172   2.4681  -0.7690  -0.8612
 FY7  C1   C   CR6    0   0.409   1.2715  -0.5983  -0.1792
 FY7  C3   C   CR16   0  -0.235   3.1570  -1.9710  -0.7984
 FY7  N3   N   NS     0  -0.244   0.2605   3.4118   3.7266
 FY7  C19  C   CSP    0   0.038   0.0872   3.5168   2.5929
 FY7  C30  C   CR16   0  -0.279  -0.2297   3.0853  -1.1004
 FY7  O20  O   O2     0  -0.493   0.5917   0.5848  -0.3174
 FY7  C6   C   CR6    0   0.075   0.7395  -1.6281   0.5896
 FY7  C5   C   CR16   0  -0.296   1.4252  -2.8340   0.6499
 FY7  C4   C   CR6    0  -0.097   2.6206  -2.9935  -0.0340
 FY7  BR1  BR  BR     0  -0.012   3.5311  -4.6384   0.0651
 FY7  C7   C   CH2    0  -0.382  -0.5439  -1.4637   1.3674
 FY7  N8   N   NH1    0  -0.605  -1.6464  -1.0086   0.5568
 FY7  C9   C   C      0   0.524  -2.2132   0.1959   0.7043
 FY7  O17  O   O      0  -0.460  -1.8875   1.0182   1.5441
 FY7  C10  C   CR6    0  -0.038  -3.2502   0.5337  -0.3267
 FY7  C11  C   CR16   0  -0.259  -2.8568   0.6497  -1.6527
 FY7  C12  C   CR16   0  -0.218  -3.7410   1.1138  -2.6177
 FY7  C13  C   CR16   0  -0.255  -5.0322   1.4747  -2.2663
 FY7  C14  C   CR16   0  -0.264  -5.4455   1.3698  -0.9471
 FY7  C15  C   CR6    0   0.239  -4.5532   0.8975  -0.0005
 FY7  N16  N   N      1   0.329  -5.0279   0.7270   1.3630
 FY7  O18  O   O     -1  -0.372  -4.5441  -0.1680   2.0147
 FY7  O19  O   O      0  -0.367  -5.8903   1.4727   1.7593
 FY7  H1   H   HCR6   0   0.283  -1.1130   4.4832  -2.4584
 FY7  H2   H   HCR6   0   0.284  -1.6508   6.1324  -0.6938
 FY7  H3   H   HCR6   0   0.292  -1.0689   5.6524   1.6564
 FY7  H4   H   HCR6   0   0.309   4.0874  -2.0993  -1.3340
 FY7  H5   H   HCR6   0   0.284   0.0004   2.3781  -1.8848
 FY7  H6   H   HCR6   0   0.295   1.0141  -3.6429   1.2397
 FY7  H7   H   HCH2   0   0.294  -0.8036  -2.4195   1.8230
 FY7  H8   H   HCH2   0   0.289  -0.4018  -0.7549   2.1829
 FY7  H9   H   HNH1   0   0.418  -2.0180  -1.6440  -0.1323
 FY7  H10  H   HCR6   0   0.284  -1.8457   0.3895  -1.9357
 FY7  H11  H   HCR6   0   0.283  -3.4152   1.1948  -3.6458
 FY7  H12  H   HCR6   0   0.284  -5.7245   1.8310  -3.0163
 FY7  H13  H   HCR6   0   0.302  -6.4570   1.6319  -0.6713
 FY7  BR2  BR  BR     0   0.015   3.1580   0.6440  -1.8857

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
 FY7  C28  C29  aromatic  1.385  0.020  1.385
 FY7  C28  C27  aromatic  1.387  0.020  1.387
 FY7  C29  C30  aromatic  1.388  0.020  1.388
 FY7  C27  C26  aromatic  1.391  0.020  1.391
 FY7  C30  C25  aromatic  1.387  0.020  1.387
 FY7  C26  C25  aromatic  1.401  0.020  1.401
 FY7  C26  C19  single    1.429  0.020  1.429
 FY7  C25  C21  single    1.479  0.020  1.479
 FY7  C19  N3   triple    1.152  0.020  1.152
 FY7  C21  O22  double    1.197  0.020  1.197
 FY7  C21  O20  single    1.347  0.020  1.347
 FY7  O20  C1   single    1.371  0.020  1.371
 FY7  C11  C12  aromatic  1.389  0.020  1.389
 FY7  C11  C10  aromatic  1.388  0.020  1.388
 FY7  C12  C13  aromatic  1.386  0.020  1.386
 FY7  C7   N8   single    1.442  0.020  1.442
 FY7  C7   C6   single    1.510  0.020  1.510
 FY7  N8   C9   single    1.339  0.020  1.339
 FY7  C9   C10  single    1.501  0.020  1.501
 FY7  C9   O17  double    1.220  0.020  1.220
 FY7  C10  C15  aromatic  1.392  0.020  1.392
 FY7  C1   C6   aromatic  1.391  0.020  1.391
 FY7  C1   C2   aromatic  1.388  0.020  1.388
 FY7  C13  C14  aromatic  1.386  0.020  1.386
 FY7  C6   C5   aromatic  1.389  0.020  1.389
 FY7  BR2  C2   single    1.877  0.020  1.877
 FY7  C2   C3   aromatic  1.387  0.020  1.387
 FY7  C15  C14  aromatic  1.384  0.020  1.384
 FY7  C15  N16  single    1.454  0.020  1.454
 FY7  C5   C4   aromatic  1.386  0.020  1.386
 FY7  N16  O19  double    1.207  0.020  1.207
 FY7  N16  O18  single    1.208  0.020  1.208
 FY7  C3   C4   aromatic  1.385  0.020  1.385
 FY7  C4   BR1  single    1.883  0.020  1.883
 FY7  C29  H1   single    0.930  0.020  1.080
 FY7  C28  H2   single    0.930  0.020  1.080
 FY7  C27  H3   single    0.930  0.020  1.080
 FY7  C3   H4   single    0.930  0.020  1.080
 FY7  C30  H5   single    0.930  0.020  1.080
 FY7  C5   H6   single    0.930  0.020  1.080
 FY7  C7   H7   single    0.970  0.020  1.090
 FY7  C7   H8   single    0.970  0.020  1.090
 FY7  N8   H9   single    0.860  0.020  1.020
 FY7  C11  H10  single    0.930  0.020  1.080
 FY7  C12  H11  single    0.930  0.020  1.080
 FY7  C13  H12  single    0.930  0.020  1.080
 FY7  C14  H13  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
 FY7  H1   C29  C30  119.59  3.000
 FY7  H1   C29  C28  120.14  3.000
 FY7  C30  C29  C28  120.27  3.000
 FY7  H2   C28  C27  119.67  3.000
 FY7  H2   C28  C29  120.35  3.000
 FY7  C27  C28  C29  119.98  3.000
 FY7  H3   C27  C26  119.75  3.000
 FY7  H3   C27  C28  120.35  3.000
 FY7  C26  C27  C28  119.90  3.000
 FY7  C19  C26  C25  122.42  3.000
 FY7  C19  C26  C27  117.23  3.000
 FY7  C25  C26  C27  120.29  3.000
 FY7  C30  C25  C21  121.30  3.000
 FY7  C21  C25  C26  119.53  3.000
 FY7  C30  C25  C26  119.15  3.000
 FY7  O20  C21  O22  123.08  3.000
 FY7  O20  C21  C25  111.55  3.000
 FY7  O22  C21  C25  125.37  3.000
 FY7  BR2  C2   C3   119.65  3.000
 FY7  C3   C2   C1   120.84  3.000
 FY7  BR2  C2   C1   119.51  3.000
 FY7  C6   C1   O20  120.32  3.000
 FY7  C6   C1   C2   120.69  3.000
 FY7  O20  C1   C2   118.94  3.000
 FY7  H4   C3   C4   121.28  3.000
 FY7  H4   C3   C2   120.52  3.000
 FY7  C4   C3   C2   118.20  3.000
 FY7  N3   C19  C26  180.00  3.000
 FY7  H5   C30  C25  120.40  3.000
 FY7  H5   C30  C29  119.20  3.000
 FY7  C25  C30  C29  120.40  3.000
 FY7  C1   O20  C21  118.40  3.000
 FY7  C7   C6   C5   119.47  3.000
 FY7  C5   C6   C1   118.56  3.000
 FY7  C7   C6   C1   121.96  3.000
 FY7  H6   C5   C4   120.69  3.000
 FY7  H6   C5   C6   119.02  3.000
 FY7  C4   C5   C6   120.29  3.000
 FY7  BR1  C4   C5   119.45  3.000
 FY7  BR1  C4   C3   119.13  3.000
 FY7  C5   C4   C3   121.42  3.000
 FY7  H8   C7   H7   106.77  3.000
 FY7  H8   C7   N8   108.36  3.000
 FY7  H7   C7   N8   109.24  3.000
 FY7  H8   C7   C6   110.21  3.000
 FY7  H7   C7   C6   108.80  3.000
 FY7  N8   C7   C6   113.25  3.000
 FY7  H9   N8   C9   119.09  3.000
 FY7  H9   N8   C7   117.83  3.000
 FY7  C9   N8   C7   123.05  3.000
 FY7  C10  C9   O17  120.38  3.000
 FY7  O17  C9   N8   124.69  3.000
 FY7  C10  C9   N8   114.78  3.000
 FY7  C15  C10  C11  117.87  3.000
 FY7  C15  C10  C9   123.01  3.000
 FY7  C11  C10  C9   118.64  3.000
 FY7  H10  C11  C12  119.58  3.000
 FY7  H10  C11  C10  119.65  3.000
 FY7  C12  C11  C10  120.76  3.000
 FY7  H11  C12  C13  120.15  3.000
 FY7  H11  C12  C11  119.59  3.000
 FY7  C13  C12  C11  120.26  3.000
 FY7  H12  C13  C14  119.61  3.000
 FY7  H12  C13  C12  120.43  3.000
 FY7  C14  C13  C12  119.96  3.000
 FY7  H13  C14  C15  120.78  3.000
 FY7  H13  C14  C13  120.24  3.000
 FY7  C15  C14  C13  118.97  3.000
 FY7  N16  C15  C14  118.10  3.000
 FY7  N16  C15  C10  119.67  3.000
 FY7  C14  C15  C10  122.18  3.000
 FY7  O19  N16  O18  124.52  3.000
 FY7  O18  N16  C15  117.52  3.000
 FY7  O19  N16  C15  117.95  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
 FY7  CONST_01  C26  C27  C28  C29     0.00   0.0  0
 FY7  CONST_02  C26  C25  C30  C29     0.00   0.0  0
 FY7  CONST_03  C25  C30  C29  C28     0.00   0.0  0
 FY7  CONST_04  C25  C26  C27  C28     0.00   0.0  0
 FY7  CONST_05  C30  C29  C28  C27     0.00   0.0  0
 FY7  CONST_06  C30  C25  C26  C27     0.00   0.0  0
 FY7  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 FY7  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 FY7  CONST_09  C4   C5   C6   C1      0.00   0.0  0
 FY7  CONST_10  C4   C3   C2   C1      0.00   0.0  0
 FY7  CONST_11  C6   C1   C2   C3      0.00   0.0  0
 FY7  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 FY7  CONST_13  C13  C12  C11  C10     0.00   0.0  0
 FY7  CONST_14  C13  C14  C15  C10     0.00   0.0  0
 FY7  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 FY7  CONST_16  C14  C15  C10  C11     0.00   0.0  0
 FY7  CONST_17  C15  C10  C11  C12     0.00   0.0  0
 FY7  CONST_18  C15  C14  C13  C12     0.00   0.0  0
 FY7  CONST_19  C21  C25  C30  C29   180.00   0.0  0
 FY7  CONST_20  C19  C26  C27  C28   180.00   0.0  0
 FY7  CONST_21  C21  C25  C26  C27   180.00   0.0  0
 FY7  CONST_22  C7   C6   C1   C2    180.00   0.0  0
 FY7  CONST_23  BR1  C4   C3   C2    180.00   0.0  0
 FY7  CONST_24  O20  C1   C2   C3    180.00   0.0  0
 FY7  CONST_25  C30  C25  C26  C19   180.00   0.0  0
 FY7  CONST_26  C5   C6   C1   O20   180.00   0.0  0
 FY7  CONST_27  BR2  C2   C1   C6    180.00   0.0  0
 FY7  CONST_28  BR1  C4   C5   C6    180.00   0.0  0
 FY7  CONST_29  C7   C6   C5   C4    180.00   0.0  0
 FY7  CONST_30  BR2  C2   C3   C4    180.00   0.0  0
 FY7  CONST_31  C12  C11  C10  C9    180.00   0.0  0
 FY7  CONST_32  C14  C15  C10  C9    180.00   0.0  0
 FY7  CONST_33  N16  C15  C10  C11   180.00   0.0  0
 FY7  CONST_34  N16  C15  C14  C13   180.00   0.0  0
 FY7  CONST_35  H3   C27  C28  C29   180.00   0.0  0
 FY7  CONST_36  H5   C30  C29  C28   180.00   0.0  0
 FY7  CONST_37  H1   C29  C28  C27   180.00   0.0  0
 FY7  CONST_38  H2   C28  C27  C26   180.00   0.0  0
 FY7  CONST_39  H6   C5   C6   C1    180.00   0.0  0
 FY7  CONST_40  H4   C3   C2   C1    180.00   0.0  0
 FY7  CONST_41  H11  C12  C11  C10   180.00   0.0  0
 FY7  CONST_42  H13  C14  C15  C10   180.00   0.0  0
 FY7  CONST_43  H12  C13  C12  C11   180.00   0.0  0
 FY7  CONST_44  H10  C11  C12  C13   180.00   0.0  0
 FY7  CONST_49  C10  C9   N8   C7    180.00   0.0  0
 FY7  CONST_50  H9   N8   C9   C10     0.00   0.0  0
 FY7  CONST_51  O17  C9   N8   C7      0.00   0.0  0
 FY7  Var_01    O22  C21  C25  C26   -24.00  30.0  2
 FY7  Var_02    C6   C1   O20  C21    89.46  30.0  2
 FY7  Var_03    N8   C7   C6   C1     53.75  30.0  2
 FY7  Var_04    C11  C10  C9   N8    -63.87  30.0  2
 FY7  Var_05    C9   N8   C7   C6   -112.86  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
 FY7  plan-1  C29  0.020
 FY7  plan-1  C28  0.020
 FY7  plan-1  C27  0.020
 FY7  plan-1  C26  0.020
 FY7  plan-1  C25  0.020
 FY7  plan-1  C21  0.020
 FY7  plan-1  N3   0.020
 FY7  plan-1  C19  0.020
 FY7  plan-1  C30  0.020
 FY7  plan-1  H1   0.020
 FY7  plan-1  H2   0.020
 FY7  plan-1  H3   0.020
 FY7  plan-1  H5   0.020
 FY7  plan-2  C2   0.020
 FY7  plan-2  C1   0.020
 FY7  plan-2  C3   0.020
 FY7  plan-2  O20  0.020
 FY7  plan-2  C6   0.020
 FY7  plan-2  C5   0.020
 FY7  plan-2  C4   0.020
 FY7  plan-2  BR1  0.020
 FY7  plan-2  C7   0.020
 FY7  plan-2  H4   0.020
 FY7  plan-2  H6   0.020
 FY7  plan-2  BR2  0.020
 FY7  plan-3  C9   0.020
 FY7  plan-3  C10  0.020
 FY7  plan-3  C11  0.020
 FY7  plan-3  C12  0.020
 FY7  plan-3  C13  0.020
 FY7  plan-3  C14  0.020
 FY7  plan-3  C15  0.020
 FY7  plan-3  N16  0.020
 FY7  plan-3  H10  0.020
 FY7  plan-3  H11  0.020
 FY7  plan-3  H12  0.020
 FY7  plan-3  H13  0.020
 FY7  plan-4  C7   0.020
 FY7  plan-4  N8   0.020
 FY7  plan-4  C9   0.020
 FY7  plan-4  O17  0.020
 FY7  plan-4  C10  0.020
 FY7  plan-4  H9   0.020
 FY7  plan-5  C15  0.020
 FY7  plan-5  N16  0.020
 FY7  plan-5  O18  0.020
 FY7  plan-5  O19  0.020
 FY7  plan-6  C25  0.020
 FY7  plan-6  C21  0.020
 FY7  plan-6  O22  0.020
 FY7  plan-6  O20  0.020

