# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:17:40 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Cl)cc3
#
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
 FY4  FY4  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-chlorobenzoate'  ligand  44  31  .  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_FY4
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
 FY4  C1   C   CR6    0   0.408  -1.6224   0.7646  -0.4127
 FY4  C2   C   CR6    0  -0.182  -2.6972   1.4462   0.1383
 FY4  C3   C   CR16   0  -0.230  -3.9465   0.8474   0.2203
 FY4  C4   C   CR6    0  -0.099  -4.0896  -0.4455  -0.2547
 FY4  C5   C   CR16   0  -0.288  -3.0229  -1.1320  -0.8147
 FY4  C6   C   CR6    0   0.032  -1.7771  -0.5266  -0.9041
 FY4  C7   C   CH2    0  -0.341  -0.6367  -1.2462  -1.5708
 FY4  C9   C   C      0   0.503   1.6907  -1.7548  -1.0470
 FY4  C10  C   CR6    0  -0.034   2.6281  -2.2670   0.0163
 FY4  C11  C   CR16   0  -0.249   3.4307  -1.3269   0.6489
 FY4  C12  C   CR16   0  -0.219   4.3494  -1.7053   1.6154
 FY4  C13  C   CR16   0  -0.252   4.4894  -3.0423   1.9575
 FY4  C14  C   CR16   0  -0.274   3.7135  -3.9998   1.3292
 FY4  C15  C   CR6    0   0.249   2.7973  -3.6055   0.3637
 FY4  C21  C   C      0   0.591   0.4155   1.3155   0.5554
 FY4  C25  C   CR6    0  -0.103   1.7554   1.8590   0.2657
 FY4  C27  C   CR16   0  -0.202   3.8610   2.6465   1.1370
 FY4  C26  C   CR16   0  -0.252   2.5774   2.1771   1.3461
 FY4  C28  C   CR6    0  -0.029   4.3229   2.7838  -0.1653
 FY4  C29  C   CR16   0  -0.198   3.5231   2.4655  -1.2528
 FY4  C30  C   CR16   0  -0.254   2.2347   2.0072  -1.0343
 FY4  O22  O   O      0  -0.394   0.0587   0.8831   1.6147
 FY4  O20  O   O2     0  -0.490  -0.3982   1.3686  -0.5233
 FY4  BR1  BR  BR     0   0.011  -2.4675   3.2004   0.7612
 FY4  BR2  BR  BR     0  -0.012  -5.7725  -1.2826  -0.1437
 FY4  N8   N   NH1    0  -0.616   0.4220  -1.5697  -0.6367
 FY4  O17  O   O      0  -0.452   2.1159  -1.4399  -2.1416
 FY4  N16  N   N      1   0.337   2.0171  -4.6402  -0.3008
 FY4  O19  O   O      0  -0.365   2.1254  -5.7763   0.0897
 FY4  O18  O   O     -1  -0.379   1.3043  -4.3073  -1.2192
 FY4  CL1  CL  CL     0  -0.101   5.9284   3.3552  -0.4357
 FY4  H1   H   HCR6   0   0.309  -4.7837   1.3832   0.6463
 FY4  H2   H   HCR6   0   0.295  -3.1500  -2.1366  -1.1963
 FY4  H3   H   HCH2   0   0.279  -1.0200  -2.1538  -2.0444
 FY4  H4   H   HCH2   0   0.287  -0.2177  -0.6277  -2.3641
 FY4  H5   H   HCR6   0   0.270   3.3303  -0.2832   0.3863
 FY4  H6   H   HCR6   0   0.282   4.9602  -0.9554   2.0996
 FY4  H7   H   HCR6   0   0.286   5.2062  -3.3438   2.7083
 FY4  H8   H   HCR6   0   0.306   3.8309  -5.0421   1.5858
 FY4  H9   H   HCR6   0   0.294   4.4961   2.8920   1.9767
 FY4  H10  H   HCR6   0   0.284   2.2171   2.0584   2.3589
 FY4  H11  H   HCR6   0   0.295   3.8960   2.5752  -2.2613
 FY4  H12  H   HCR6   0   0.283   1.6258   1.7499  -1.8894
 FY4  H13  H   HNH1   0   0.412   0.1465  -1.9872   0.2398

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
 FY4  O17  C9   double    1.216  0.020  1.216
 FY4  O18  N16  single    1.209  0.020  1.209
 FY4  O22  C21  double    1.198  0.020  1.198
 FY4  N16  O19  double    1.206  0.020  1.206
 FY4  N16  C15  single    1.456  0.020  1.456
 FY4  C9   C10  single    1.507  0.020  1.507
 FY4  C9   N8   single    1.346  0.020  1.346
 FY4  BR2  C4   single    1.883  0.020  1.883
 FY4  C15  C10  aromatic  1.393  0.020  1.393
 FY4  C15  C14  aromatic  1.388  0.020  1.388
 FY4  C10  C11  aromatic  1.389  0.020  1.389
 FY4  C14  C13  aromatic  1.383  0.020  1.383
 FY4  C5   C4   aromatic  1.387  0.020  1.387
 FY4  C5   C6   aromatic  1.388  0.020  1.388
 FY4  C4   C3   aromatic  1.385  0.020  1.385
 FY4  C21  C25  single    1.475  0.020  1.475
 FY4  C21  O20  single    1.352  0.020  1.352
 FY4  C7   C6   single    1.504  0.020  1.504
 FY4  C7   N8   single    1.448  0.020  1.448
 FY4  C30  C25  aromatic  1.393  0.020  1.393
 FY4  C30  C29  aromatic  1.385  0.020  1.385
 FY4  C6   C1   aromatic  1.390  0.020  1.390
 FY4  C11  C12  aromatic  1.386  0.020  1.386
 FY4  C3   C2   aromatic  1.388  0.020  1.388
 FY4  C13  C12  aromatic  1.387  0.020  1.387
 FY4  C1   C2   aromatic  1.387  0.020  1.387
 FY4  C1   O20  single    1.370  0.020  1.370
 FY4  C2   BR1  single    1.876  0.020  1.876
 FY4  C25  C26  aromatic  1.394  0.020  1.394
 FY4  C29  C28  aromatic  1.387  0.020  1.387
 FY4  C26  C27  aromatic  1.383  0.020  1.383
 FY4  C28  C27  aromatic  1.389  0.020  1.389
 FY4  C28  CL1  single    1.725  0.020  1.725
 FY4  C3   H1   single    0.930  0.020  1.080
 FY4  C5   H2   single    0.930  0.020  1.080
 FY4  C7   H3   single    0.970  0.020  1.090
 FY4  C7   H4   single    0.970  0.020  1.090
 FY4  C11  H5   single    0.930  0.020  1.080
 FY4  C12  H6   single    0.930  0.020  1.080
 FY4  C13  H7   single    0.930  0.020  1.080
 FY4  C14  H8   single    0.930  0.020  1.080
 FY4  C27  H9   single    0.930  0.020  1.080
 FY4  C26  H10  single    0.930  0.020  1.080
 FY4  C29  H11  single    0.930  0.020  1.080
 FY4  C30  H12  single    0.930  0.020  1.080
 FY4  N8   H13  single    0.890  0.020  1.040

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
 FY4  O20  C1   C6   118.72  3.000
 FY4  O20  C1   C2   120.54  3.000
 FY4  C6   C1   C2   120.71  3.000
 FY4  BR1  C2   C3   119.61  3.000
 FY4  BR1  C2   C1   119.78  3.000
 FY4  C3   C2   C1   120.60  3.000
 FY4  H1   C3   C4   121.18  3.000
 FY4  H1   C3   C2   120.42  3.000
 FY4  C4   C3   C2   118.40  3.000
 FY4  BR2  C4   C5   119.42  3.000
 FY4  C5   C4   C3   121.42  3.000
 FY4  BR2  C4   C3   119.16  3.000
 FY4  H2   C5   C6   119.18  3.000
 FY4  H2   C5   C4   120.77  3.000
 FY4  C6   C5   C4   120.04  3.000
 FY4  C7   C6   C5   120.02  3.000
 FY4  C7   C6   C1   121.11  3.000
 FY4  C5   C6   C1   118.83  3.000
 FY4  H4   C7   H3   106.90  3.000
 FY4  H4   C7   N8   108.37  3.000
 FY4  H3   C7   N8   110.51  3.000
 FY4  H4   C7   C6   110.04  3.000
 FY4  H3   C7   C6   108.87  3.000
 FY4  N8   C7   C6   112.03  3.000
 FY4  O17  C9   N8   124.64  3.000
 FY4  N8   C9   C10  114.70  3.000
 FY4  O17  C9   C10  120.38  3.000
 FY4  C15  C10  C11  117.81  3.000
 FY4  C11  C10  C9   116.80  3.000
 FY4  C15  C10  C9   125.31  3.000
 FY4  H5   C11  C12  119.64  3.000
 FY4  H5   C11  C10  119.30  3.000
 FY4  C12  C11  C10  121.06  3.000
 FY4  H6   C12  C13  120.06  3.000
 FY4  H6   C12  C11  119.81  3.000
 FY4  C13  C12  C11  120.13  3.000
 FY4  H7   C13  C14  119.63  3.000
 FY4  H7   C13  C12  120.47  3.000
 FY4  C14  C13  C12  119.91  3.000
 FY4  H8   C14  C15  120.74  3.000
 FY4  H8   C14  C13  119.95  3.000
 FY4  C15  C14  C13  119.31  3.000
 FY4  N16  C15  C14  117.98  3.000
 FY4  C14  C15  C10  121.77  3.000
 FY4  N16  C15  C10  120.25  3.000
 FY4  O20  C21  O22  122.69  3.000
 FY4  O20  C21  C25  112.06  3.000
 FY4  O22  C21  C25  125.24  3.000
 FY4  C30  C25  C26  119.73  3.000
 FY4  C26  C25  C21  117.87  3.000
 FY4  C30  C25  C21  122.34  3.000
 FY4  H9   C27  C28  120.70  3.000
 FY4  H9   C27  C26  120.33  3.000
 FY4  C28  C27  C26  118.96  3.000
 FY4  H10  C26  C27  119.22  3.000
 FY4  H10  C26  C25  120.28  3.000
 FY4  C27  C26  C25  120.50  3.000
 FY4  CL1  C28  C29  119.32  3.000
 FY4  CL1  C28  C27  119.29  3.000
 FY4  C29  C28  C27  121.39  3.000
 FY4  H11  C29  C30  120.12  3.000
 FY4  H11  C29  C28  120.62  3.000
 FY4  C30  C29  C28  119.26  3.000
 FY4  H12  C30  C29  118.57  3.000
 FY4  H12  C30  C25  121.27  3.000
 FY4  C29  C30  C25  120.15  3.000
 FY4  C21  O20  C1   117.14  3.000
 FY4  H13  N8   C9   117.72  3.000
 FY4  H13  N8   C7   116.93  3.000
 FY4  C9   N8   C7   121.53  3.000
 FY4  O18  N16  O19  123.93  3.000
 FY4  O19  N16  C15  118.25  3.000
 FY4  O18  N16  C15  117.82  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
 FY4  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 FY4  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 FY4  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FY4  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FY4  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FY4  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FY4  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 FY4  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 FY4  CONST_09  C14  C15  C10  C11     0.00   0.0  0
 FY4  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 FY4  CONST_11  C15  C10  C11  C12     0.00   0.0  0
 FY4  CONST_12  C15  C14  C13  C12     0.00   0.0  0
 FY4  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 FY4  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 FY4  CONST_15  C30  C25  C26  C27     0.00   0.0  0
 FY4  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 FY4  CONST_17  C29  C30  C25  C26     0.00   0.0  0
 FY4  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 FY4  CONST_19  BR2  C4   C3   C2    180.00   0.0  0
 FY4  CONST_20  C7   C6   C1   C2    180.00   0.0  0
 FY4  CONST_21  O20  C1   C2   C3    180.00   0.0  0
 FY4  CONST_22  C7   C6   C5   C4    180.00   0.0  0
 FY4  CONST_23  BR1  C2   C3   C4    180.00   0.0  0
 FY4  CONST_24  O20  C1   C6   C5    180.00   0.0  0
 FY4  CONST_25  BR2  C4   C5   C6    180.00   0.0  0
 FY4  CONST_26  BR1  C2   C1   C6    180.00   0.0  0
 FY4  CONST_27  C14  C15  C10  C9    180.00   0.0  0
 FY4  CONST_28  C12  C11  C10  C9    180.00   0.0  0
 FY4  CONST_29  N16  C15  C10  C11   180.00   0.0  0
 FY4  CONST_30  N16  C15  C14  C13   180.00   0.0  0
 FY4  CONST_31  C29  C30  C25  C21   180.00   0.0  0
 FY4  CONST_32  C27  C26  C25  C21   180.00   0.0  0
 FY4  CONST_33  CL1  C28  C27  C26   180.00   0.0  0
 FY4  CONST_34  CL1  C28  C29  C30   180.00   0.0  0
 FY4  CONST_35  H2   C5   C6   C1    180.00   0.0  0
 FY4  CONST_36  H1   C3   C2   C1    180.00   0.0  0
 FY4  CONST_37  H8   C14  C15  C10   180.00   0.0  0
 FY4  CONST_38  H6   C12  C11  C10   180.00   0.0  0
 FY4  CONST_39  H7   C13  C12  C11   180.00   0.0  0
 FY4  CONST_40  H5   C11  C12  C13   180.00   0.0  0
 FY4  CONST_41  H11  C29  C30  C25   180.00   0.0  0
 FY4  CONST_42  H9   C27  C26  C25   180.00   0.0  0
 FY4  CONST_43  H12  C30  C25  C26   180.00   0.0  0
 FY4  CONST_44  H10  C26  C27  C28   180.00   0.0  0
 FY4  CONST_45  O18  N16  C15  C10     0.00   0.0  0
 FY4  CONST_46  O19  N16  C15  C10   180.00   0.0  0
 FY4  CONST_47  O18  N16  C15  C14   180.00   0.0  0
 FY4  CONST_48  O19  N16  C15  C14     0.00   0.0  0
 FY4  CONST_49  C10  C9   N8   C7    180.00   0.0  0
 FY4  CONST_50  H13  N8   C9   C10     0.00   0.0  0
 FY4  CONST_51  O17  C9   N8   C7      0.00   0.0  0
 FY4  Var_01    N8   C7   C6   C1     68.13  30.0  3
 FY4  Var_02    C25  C21  O20  C1    173.38  30.0  3
 FY4  Var_03    O17  C9   C10  C11    75.31  30.0  2
 FY4  Var_04    O22  C21  C25  C26   -15.15  30.0  2
 FY4  Var_05    C9   N8   C7   C6   -155.54  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
 FY4  plan-1  C1   0.020
 FY4  plan-1  C2   0.020
 FY4  plan-1  C3   0.020
 FY4  plan-1  C4   0.020
 FY4  plan-1  C5   0.020
 FY4  plan-1  C6   0.020
 FY4  plan-1  C7   0.020
 FY4  plan-1  O20  0.020
 FY4  plan-1  BR1  0.020
 FY4  plan-1  BR2  0.020
 FY4  plan-1  H1   0.020
 FY4  plan-1  H2   0.020
 FY4  plan-2  C9   0.020
 FY4  plan-2  C10  0.020
 FY4  plan-2  C11  0.020
 FY4  plan-2  C12  0.020
 FY4  plan-2  C13  0.020
 FY4  plan-2  C14  0.020
 FY4  plan-2  C15  0.020
 FY4  plan-2  N16  0.020
 FY4  plan-2  H5   0.020
 FY4  plan-2  H6   0.020
 FY4  plan-2  H7   0.020
 FY4  plan-2  H8   0.020
 FY4  plan-3  C21  0.020
 FY4  plan-3  C25  0.020
 FY4  plan-3  C27  0.020
 FY4  plan-3  C26  0.020
 FY4  plan-3  C28  0.020
 FY4  plan-3  C29  0.020
 FY4  plan-3  C30  0.020
 FY4  plan-3  CL1  0.020
 FY4  plan-3  H9   0.020
 FY4  plan-3  H10  0.020
 FY4  plan-3  H11  0.020
 FY4  plan-3  H12  0.020
 FY4  plan-4  C7   0.020
 FY4  plan-4  C9   0.020
 FY4  plan-4  C10  0.020
 FY4  plan-4  N8   0.020
 FY4  plan-4  O17  0.020
 FY4  plan-4  H13  0.020
 FY4  plan-5  C15  0.020
 FY4  plan-5  N16  0.020
 FY4  plan-5  O19  0.020
 FY4  plan-5  O18  0.020
 FY4  plan-6  C21  0.020
 FY4  plan-6  C25  0.020
 FY4  plan-6  O22  0.020
 FY4  plan-6  O20  0.020

