# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:07:51 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(=O)Oc2c(Br)cc(Br)cc2CNC(=O)c3ccccc3[N+]([O-])=O
#
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
 FXJ  FXJ  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-methoxybenzoate'  ligand  48  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_FXJ
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
 FXJ  C10  C   CR6    0  -0.181   2.4671  -1.1982   0.5408
 FXJ  C15  C   CR6    0  -0.123  -1.6331  -2.3576  -0.5944
 FXJ  C17  C   CR16   0  -0.327  -3.7545  -2.0933   0.5163
 FXJ  C20  C   CH3    0  -0.442  -6.0920  -4.6658  -0.5411
 FXJ  C21  C   CR16   0  -0.374  -3.4410  -3.8934  -1.0653
 FXJ  C22  C   CR16   0  -0.234  -2.1447  -3.4603  -1.2751
 FXJ  C24  C   CR6    0  -0.048  -1.9848   3.4927   0.1102
 FXJ  O01  O   O      0  -0.472  -1.6068   2.9241  -2.1665
 FXJ  C02  C   C      0   0.525  -1.2695   2.7813  -1.0037
 FXJ  N03  N   NH1    0  -0.618  -0.2135   2.0607  -0.6135
 FXJ  C04  C   CH2    0  -0.310   0.6311   1.3681  -1.5679
 FXJ  C05  C   CR6    0  -0.017   1.7259   0.6259  -0.8528
 FXJ  C06  C   CR16   0  -0.276   3.0292   1.1037  -0.8895
 FXJ  C07  C   CR6    0  -0.101   4.0357   0.4241  -0.2218
 FXJ  BR1  BR  BR     0  -0.012   5.7981   1.0817  -0.2871
 FXJ  C09  C   CR16   0  -0.227   3.7709  -0.7275   0.5016
 FXJ  BR2  BR  BR     0   0.012   2.0684  -2.7428   1.5272
 FXJ  C12  C   CR6    0   0.425   1.4507  -0.5284  -0.1275
 FXJ  O13  O   O2     0  -0.498   0.1590  -0.9625  -0.0273
 FXJ  C14  C   C      0   0.584  -0.2470  -1.9595  -0.8555
 FXJ  C16  C   CR16   0  -0.227  -2.4593  -1.6771   0.3065
 FXJ  C18  C   CR6    0   0.401  -4.2582  -3.2088  -0.1625
 FXJ  O19  O   O2     0  -0.458  -5.5222  -3.5428   0.1097
 FXJ  O23  O   O      0  -0.408   0.4834  -2.4294  -1.6852
 FXJ  C25  C   CR6    0   0.235  -3.3422   3.3270   0.3699
 FXJ  N26  N   N      1   0.334  -4.0893   2.2842  -0.3163
 FXJ  O27  O   O     -1  -0.371  -5.2688   2.4651  -0.5032
 FXJ  O28  O   O      0  -0.364  -3.4896   1.2885  -0.6420
 FXJ  C29  C   CR16   0  -0.263  -4.0112   4.0926   1.3090
 FXJ  C30  C   CR16   0  -0.254  -3.3064   5.0494   2.0228
 FXJ  C31  C   CR16   0  -0.219  -1.9539   5.2341   1.7834
 FXJ  C32  C   CR16   0  -0.262  -1.3007   4.4628   0.8308
 FXJ  H1   H   HCR6   0   0.273  -4.3932  -1.5601   1.2083
 FXJ  H2   H   HCH3   0   0.266  -7.1138  -4.7430  -0.1800
 FXJ  H3   H   HCH3   0   0.236  -6.1083  -4.5399  -1.6260
 FXJ  H4   H   HCH3   0   0.236  -5.5586  -5.5872  -0.2966
 FXJ  H5   H   HCR6   0   0.290  -3.7965  -4.7587  -1.6068
 FXJ  H6   H   HCR6   0   0.272  -1.5210  -3.9981  -1.9765
 FXJ  H7   H   HNH1   0   0.419  -0.0083   1.9796   0.3698
 FXJ  H8   H   HCH2   0   0.271   0.0306   0.6864  -2.1750
 FXJ  H9   H   HCH2   0   0.280   1.0828   2.0842  -2.2563
 FXJ  H10  H   HCR6   0   0.295   3.2440   2.0064  -1.4465
 FXJ  H11  H   HCR6   0   0.310   4.5578  -1.2513   1.0267
 FXJ  H12  H   HCR6   0   0.264  -2.1014  -0.8081   0.8394
 FXJ  H13  H   HCR6   0   0.302  -5.0623   3.9341   1.5042
 FXJ  H14  H   HCR6   0   0.284  -3.8184   5.6437   2.7666
 FXJ  H15  H   HCR6   0   0.283  -1.4009   5.9829   2.3335
 FXJ  H16  H   HCR6   0   0.288  -0.2500   4.6314   0.6342

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
 FXJ  O01  C02  double    1.219  0.020  1.219
 FXJ  O28  N26  double    1.207  0.020  1.207
 FXJ  O23  C14  double    1.201  0.020  1.201
 FXJ  N26  O27  single    1.208  0.020  1.208
 FXJ  N26  C25  single    1.455  0.020  1.455
 FXJ  C02  C24  single    1.503  0.020  1.503
 FXJ  C02  N03  single    1.337  0.020  1.337
 FXJ  C25  C24  aromatic  1.392  0.020  1.392
 FXJ  C25  C29  aromatic  1.384  0.020  1.384
 FXJ  BR1  C07  single    1.882  0.020  1.882
 FXJ  C16  C17  aromatic  1.376  0.020  1.376
 FXJ  C16  C15  aromatic  1.399  0.020  1.399
 FXJ  C06  C07  aromatic  1.386  0.020  1.386
 FXJ  C06  C05  aromatic  1.389  0.020  1.389
 FXJ  C24  C32  aromatic  1.389  0.020  1.389
 FXJ  C07  C09  aromatic  1.386  0.020  1.386
 FXJ  C29  C30  aromatic  1.386  0.020  1.386
 FXJ  C14  C15  single    1.466  0.020  1.466
 FXJ  C14  O13  single    1.358  0.020  1.358
 FXJ  C05  C04  single    1.504  0.020  1.504
 FXJ  C05  C12  aromatic  1.391  0.020  1.391
 FXJ  C04  N03  single    1.451  0.020  1.451
 FXJ  C09  C10  aromatic  1.387  0.020  1.387
 FXJ  C17  C18  aromatic  1.400  0.020  1.400
 FXJ  C32  C31  aromatic  1.389  0.020  1.389
 FXJ  C12  C10  aromatic  1.389  0.020  1.389
 FXJ  C12  O13  single    1.366  0.020  1.366
 FXJ  C15  C22  aromatic  1.393  0.020  1.393
 FXJ  C30  C31  aromatic  1.386  0.020  1.386
 FXJ  C10  BR2  single    1.876  0.020  1.876
 FXJ  C18  O19  single    1.335  0.020  1.335
 FXJ  C18  C21  aromatic  1.397  0.020  1.397
 FXJ  C22  C21  aromatic  1.383  0.020  1.383
 FXJ  O19  C20  single    1.418  0.020  1.418
 FXJ  C17  H1   single    0.930  0.020  1.080
 FXJ  C20  H2   single    0.970  0.020  1.090
 FXJ  C20  H3   single    0.970  0.020  1.090
 FXJ  C20  H4   single    0.970  0.020  1.090
 FXJ  C21  H5   single    0.930  0.020  1.080
 FXJ  C22  H6   single    0.930  0.020  1.080
 FXJ  N03  H7   single    0.860  0.020  1.020
 FXJ  C04  H8   single    0.970  0.020  1.090
 FXJ  C04  H9   single    0.970  0.020  1.090
 FXJ  C06  H10  single    0.930  0.020  1.080
 FXJ  C09  H11  single    0.930  0.020  1.080
 FXJ  C16  H12  single    0.930  0.020  1.080
 FXJ  C29  H13  single    0.930  0.020  1.080
 FXJ  C30  H14  single    0.930  0.020  1.080
 FXJ  C31  H15  single    0.930  0.020  1.080
 FXJ  C32  H16  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
 FXJ  C12  C10  BR2  119.66  3.000
 FXJ  BR2  C10  C09  119.62  3.000
 FXJ  C12  C10  C09  120.72  3.000
 FXJ  C16  C15  C14  122.76  3.000
 FXJ  C14  C15  C22  118.37  3.000
 FXJ  C16  C15  C22  118.87  3.000
 FXJ  H1   C17  C18  119.37  3.000
 FXJ  H1   C17  C16  120.26  3.000
 FXJ  C18  C17  C16  120.37  3.000
 FXJ  H4   C20  H3   109.08  3.000
 FXJ  H4   C20  H2   108.96  3.000
 FXJ  H3   C20  H2   108.92  3.000
 FXJ  H4   C20  O19  111.67  3.000
 FXJ  H3   C20  O19  111.76  3.000
 FXJ  H2   C20  O19  106.36  3.000
 FXJ  H5   C21  C18  121.58  3.000
 FXJ  H5   C21  C22  118.89  3.000
 FXJ  C18  C21  C22  119.54  3.000
 FXJ  H6   C22  C21  118.89  3.000
 FXJ  H6   C22  C15  119.91  3.000
 FXJ  C21  C22  C15  121.20  3.000
 FXJ  C32  C24  C25  117.83  3.000
 FXJ  C32  C24  C02  118.74  3.000
 FXJ  C25  C24  C02  123.10  3.000
 FXJ  N03  C02  O01  124.07  3.000
 FXJ  N03  C02  C24  114.51  3.000
 FXJ  O01  C02  C24  121.32  3.000
 FXJ  H7   N03  C04  119.02  3.000
 FXJ  H7   N03  C02  119.28  3.000
 FXJ  C04  N03  C02  121.69  3.000
 FXJ  H9   C04  H8   106.65  3.000
 FXJ  H9   C04  C05  108.82  3.000
 FXJ  H8   C04  C05  110.88  3.000
 FXJ  H9   C04  N03  110.05  3.000
 FXJ  H8   C04  N03  110.09  3.000
 FXJ  C05  C04  N03  110.28  3.000
 FXJ  C12  C05  C06  119.02  3.000
 FXJ  C12  C05  C04  120.91  3.000
 FXJ  C06  C05  C04  120.06  3.000
 FXJ  H10  C06  C07  120.85  3.000
 FXJ  H10  C06  C05  119.14  3.000
 FXJ  C07  C06  C05  120.01  3.000
 FXJ  C09  C07  BR1  119.17  3.000
 FXJ  C09  C07  C06  121.36  3.000
 FXJ  BR1  C07  C06  119.47  3.000
 FXJ  H11  C09  C07  121.14  3.000
 FXJ  H11  C09  C10  120.40  3.000
 FXJ  C07  C09  C10  118.46  3.000
 FXJ  O13  C12  C05  119.28  3.000
 FXJ  O13  C12  C10  120.22  3.000
 FXJ  C05  C12  C10  120.43  3.000
 FXJ  C14  O13  C12  118.11  3.000
 FXJ  O23  C14  O13  121.77  3.000
 FXJ  O13  C14  C15  111.93  3.000
 FXJ  O23  C14  C15  126.29  3.000
 FXJ  H12  C16  C17  118.67  3.000
 FXJ  H12  C16  C15  120.87  3.000
 FXJ  C17  C16  C15  120.45  3.000
 FXJ  O19  C18  C21  124.25  3.000
 FXJ  C21  C18  C17  119.57  3.000
 FXJ  O19  C18  C17  116.18  3.000
 FXJ  C18  O19  C20  119.02  3.000
 FXJ  C29  C25  N26  117.93  3.000
 FXJ  C29  C25  C24  122.15  3.000
 FXJ  N26  C25  C24  119.88  3.000
 FXJ  O28  N26  O27  124.54  3.000
 FXJ  O27  N26  C25  117.85  3.000
 FXJ  O28  N26  C25  117.61  3.000
 FXJ  H13  C29  C30  120.18  3.000
 FXJ  H13  C29  C25  120.76  3.000
 FXJ  C30  C29  C25  119.04  3.000
 FXJ  H14  C30  C31  120.52  3.000
 FXJ  H14  C30  C29  119.53  3.000
 FXJ  C31  C30  C29  119.95  3.000
 FXJ  H15  C31  C32  119.53  3.000
 FXJ  H15  C31  C30  120.23  3.000
 FXJ  C32  C31  C30  120.23  3.000
 FXJ  H16  C32  C31  119.65  3.000
 FXJ  H16  C32  C24  119.53  3.000
 FXJ  C31  C32  C24  120.81  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
 FXJ  CONST_01  C06  C07  C09  C10     0.00   0.0  0
 FXJ  CONST_02  C06  C05  C12  C10     0.00   0.0  0
 FXJ  CONST_03  C18  C17  C16  C15     0.00   0.0  0
 FXJ  CONST_04  C18  C21  C22  C15     0.00   0.0  0
 FXJ  CONST_05  C22  C15  C16  C17     0.00   0.0  0
 FXJ  CONST_06  C22  C21  C18  C17     0.00   0.0  0
 FXJ  CONST_07  C16  C17  C18  C21     0.00   0.0  0
 FXJ  CONST_08  C16  C15  C22  C21     0.00   0.0  0
 FXJ  CONST_09  C30  C29  C25  C24     0.00   0.0  0
 FXJ  CONST_10  C30  C31  C32  C24     0.00   0.0  0
 FXJ  CONST_11  C09  C07  C06  C05     0.00   0.0  0
 FXJ  CONST_12  C09  C10  C12  C05     0.00   0.0  0
 FXJ  CONST_13  C12  C05  C06  C07     0.00   0.0  0
 FXJ  CONST_14  C12  C10  C09  C07     0.00   0.0  0
 FXJ  CONST_15  C31  C32  C24  C25     0.00   0.0  0
 FXJ  CONST_16  C31  C30  C29  C25     0.00   0.0  0
 FXJ  CONST_17  C32  C24  C25  C29     0.00   0.0  0
 FXJ  CONST_18  C32  C31  C30  C29     0.00   0.0  0
 FXJ  CONST_19  BR1  C07  C09  C10   180.00   0.0  0
 FXJ  CONST_20  C04  C05  C12  C10   180.00   0.0  0
 FXJ  CONST_21  C14  C15  C16  C17   180.00   0.0  0
 FXJ  CONST_22  C14  C15  C22  C21   180.00   0.0  0
 FXJ  CONST_23  O19  C18  C21  C22   180.00   0.0  0
 FXJ  CONST_24  C29  C25  C24  C02   180.00   0.0  0
 FXJ  CONST_25  C31  C32  C24  C02   180.00   0.0  0
 FXJ  CONST_26  C07  C06  C05  C04   180.00   0.0  0
 FXJ  CONST_27  BR1  C07  C06  C05   180.00   0.0  0
 FXJ  CONST_28  BR2  C10  C12  C05   180.00   0.0  0
 FXJ  CONST_29  O13  C12  C05  C06   180.00   0.0  0
 FXJ  CONST_30  BR2  C10  C09  C07   180.00   0.0  0
 FXJ  CONST_31  O13  C12  C10  C09   180.00   0.0  0
 FXJ  CONST_32  O19  C18  C17  C16   180.00   0.0  0
 FXJ  CONST_33  C32  C24  C25  N26   180.00   0.0  0
 FXJ  CONST_34  C30  C29  C25  N26   180.00   0.0  0
 FXJ  CONST_35  H1   C17  C16  C15   180.00   0.0  0
 FXJ  CONST_36  H5   C21  C22  C15   180.00   0.0  0
 FXJ  CONST_37  H12  C16  C15  C22   180.00   0.0  0
 FXJ  CONST_38  H13  C29  C25  C24   180.00   0.0  0
 FXJ  CONST_39  H15  C31  C32  C24   180.00   0.0  0
 FXJ  CONST_40  H11  C09  C07  C06   180.00   0.0  0
 FXJ  CONST_41  H10  C06  C07  C09   180.00   0.0  0
 FXJ  CONST_42  H6   C22  C15  C16   180.00   0.0  0
 FXJ  CONST_43  H16  C32  C24  C25   180.00   0.0  0
 FXJ  CONST_44  H14  C30  C29  C25   180.00   0.0  0
 FXJ  CONST_49  C04  N03  C02  C24   180.00   0.0  0
 FXJ  CONST_50  H7   N03  C02  C24     0.00   0.0  0
 FXJ  CONST_51  C04  N03  C02  O01     0.00   0.0  0
 FXJ  Var_01    C21  C18  O19  C20     0.39  30.0  3
 FXJ  Var_02    O23  C14  C15  C22     6.10  30.0  3
 FXJ  Var_03    C25  C24  C02  O01    59.62  30.0  2
 FXJ  Var_04    C06  C05  C04  N03  -106.16  30.0  1
 FXJ  Var_05    C05  C04  N03  C02  -179.22  30.0  2
 FXJ  Var_06    H2   C20  O19  C18  -179.50  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
 FXJ  plan-1  C10  0.020
 FXJ  plan-1  C04  0.020
 FXJ  plan-1  C05  0.020
 FXJ  plan-1  C06  0.020
 FXJ  plan-1  C07  0.020
 FXJ  plan-1  BR1  0.020
 FXJ  plan-1  C09  0.020
 FXJ  plan-1  BR2  0.020
 FXJ  plan-1  C12  0.020
 FXJ  plan-1  O13  0.020
 FXJ  plan-1  H10  0.020
 FXJ  plan-1  H11  0.020
 FXJ  plan-2  C15  0.020
 FXJ  plan-2  C17  0.020
 FXJ  plan-2  C21  0.020
 FXJ  plan-2  C22  0.020
 FXJ  plan-2  C14  0.020
 FXJ  plan-2  C16  0.020
 FXJ  plan-2  C18  0.020
 FXJ  plan-2  O19  0.020
 FXJ  plan-2  H1   0.020
 FXJ  plan-2  H5   0.020
 FXJ  plan-2  H6   0.020
 FXJ  plan-2  H12  0.020
 FXJ  plan-3  C24  0.020
 FXJ  plan-3  C02  0.020
 FXJ  plan-3  C25  0.020
 FXJ  plan-3  N26  0.020
 FXJ  plan-3  C29  0.020
 FXJ  plan-3  C30  0.020
 FXJ  plan-3  C31  0.020
 FXJ  plan-3  C32  0.020
 FXJ  plan-3  H13  0.020
 FXJ  plan-3  H14  0.020
 FXJ  plan-3  H15  0.020
 FXJ  plan-3  H16  0.020
 FXJ  plan-4  C24  0.020
 FXJ  plan-4  O01  0.020
 FXJ  plan-4  C02  0.020
 FXJ  plan-4  N03  0.020
 FXJ  plan-4  C04  0.020
 FXJ  plan-4  H7   0.020
 FXJ  plan-5  C25  0.020
 FXJ  plan-5  N26  0.020
 FXJ  plan-5  O27  0.020
 FXJ  plan-5  O28  0.020
 FXJ  plan-6  C15  0.020
 FXJ  plan-6  O13  0.020
 FXJ  plan-6  C14  0.020
 FXJ  plan-6  O23  0.020

