# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 16:19:28 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccc(Br)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
 TX7  TX7  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate'  ligand  44  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TX7
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
 TX7  O18  O   O      0  -0.370   1.1424  -4.6572  -1.9111
 TX7  N16  N   N      1   0.328   2.0537  -4.3370  -1.1874
 TX7  O19  O   O     -1  -0.366   3.2219  -4.3904  -1.4859
 TX7  C15  C   CR6    0   0.244   1.7185  -3.8987   0.1591
 TX7  C14  C   CR16   0  -0.255   2.4903  -4.3787   1.1994
 TX7  C13  C   CR16   0  -0.254   2.1404  -4.0507   2.5019
 TX7  C12  C   CR16   0  -0.218   1.0373  -3.2486   2.7406
 TX7  C11  C   CR16   0  -0.287   0.2878  -2.7582   1.6789
 TX7  C10  C   CR6    0  -0.030   0.6159  -3.0752   0.3678
 TX7  C9   C   C      0   0.548  -0.0607  -2.3619  -0.7617
 TX7  O17  O   O      0  -0.464   0.6007  -1.8538  -1.6512
 TX7  N8   N   NH1    0  -0.624  -1.3950  -2.2620  -0.6647
 TX7  C7   C   CH2    0  -0.376  -2.1774  -1.4156  -1.5299
 TX7  C6   C   CR6    0   0.068  -2.7453  -0.1996  -0.8352
 TX7  C5   C   CR16   0  -0.295  -4.1018   0.0731  -0.9600
 TX7  C4   C   CR6    0  -0.098  -4.6497   1.1960  -0.3608
 TX7  BR2  BR  BR     0  -0.014  -6.4905   1.5422  -0.5509
 TX7  C3   C   CR16   0  -0.235  -3.8730   2.0652   0.3867
 TX7  C2   C   CR6    0  -0.174  -2.5206   1.7881   0.5163
 TX7  BR   BR  BR     0   0.011  -1.4352   2.9333   1.5325
 TX7  C1   C   CR6    0   0.408  -1.9579   0.6699  -0.0860
 TX7  O20  O   O2     0  -0.501  -0.6329   0.3997   0.1256
 TX7  C21  C   C      0   0.580   0.2859   0.9234  -0.7164
 TX7  O22  O   O      0  -0.396  -0.0159   1.5500  -1.6928
 TX7  C25  C   CR6    0  -0.050   1.6612   0.6170  -0.2752
 TX7  C30  C   CR16   0  -0.256   1.9403   0.1150   0.9926
 TX7  C26  C   CR16   0  -0.249   2.7000   0.8171  -1.1792
 TX7  C27  C   CR16   0  -0.218   4.0018   0.4981  -0.8367
 TX7  C28  C   CR6    0  -0.104   4.2576  -0.0205   0.4257
 TX7  C29  C   CR16   0  -0.204   3.2392  -0.2072   1.3485
 TX7  BR1  BR  BR     0  -0.026   6.0235  -0.4756   0.8966
 TX7  H1   H   HCR6   0   0.300   3.3379  -5.0220   1.0084
 TX7  H2   H   HCR6   0   0.284   2.7318  -4.4291   3.3239
 TX7  H3   H   HCR6   0   0.283   0.7637  -2.9868   3.7533
 TX7  H4   H   HCR6   0   0.287  -0.5407  -2.0915   1.8785
 TX7  H5   H   HNH1   0   0.416  -1.8793  -2.7586   0.0667
 TX7  H6   H   HCH2   0   0.288  -1.5550  -1.1086  -2.3701
 TX7  H7   H   HCH2   0   0.292  -3.0020  -1.9927  -1.9483
 TX7  H8   H   HCR6   0   0.294  -4.7213  -0.6030  -1.5349
 TX7  H9   H   HCR6   0   0.308  -4.3029   2.9373   0.8595
 TX7  H10  H   HCR6   0   0.277   1.1575  -0.0187   1.7248
 TX7  H11  H   HCR6   0   0.277   2.4952   1.2072  -2.1670
 TX7  H12  H   HCR6   0   0.287   4.7987   0.6475  -1.5522
 TX7  H13  H   HCR6   0   0.284   3.4438  -0.5988   2.3353

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
 TX7  O17  C9   double    1.219  0.020  1.219
 TX7  O18  N16  double    1.207  0.020  1.207
 TX7  N16  O19  single    1.207  0.020  1.207
 TX7  N16  C15  single    1.455  0.020  1.455
 TX7  O22  C21  double    1.199  0.020  1.199
 TX7  C9   C10  single    1.497  0.020  1.497
 TX7  C9   N8   single    1.342  0.020  1.342
 TX7  BR2  C4   single    1.883  0.020  1.883
 TX7  C15  C10  aromatic  1.392  0.020  1.392
 TX7  C15  C14  aromatic  1.381  0.020  1.381
 TX7  C10  C11  aromatic  1.388  0.020  1.388
 TX7  C5   C4   aromatic  1.386  0.020  1.386
 TX7  C5   C6   aromatic  1.389  0.020  1.389
 TX7  C4   C3   aromatic  1.385  0.020  1.385
 TX7  C14  C13  aromatic  1.388  0.020  1.388
 TX7  C7   C6   single    1.511  0.020  1.511
 TX7  C7   N8   single    1.441  0.020  1.441
 TX7  C6   C1   aromatic  1.392  0.020  1.392
 TX7  C11  C12  aromatic  1.389  0.020  1.389
 TX7  C3   C2   aromatic  1.387  0.020  1.387
 TX7  C21  C25  single    1.476  0.020  1.476
 TX7  C21  O20  single    1.352  0.020  1.352
 TX7  C1   C2   aromatic  1.389  0.020  1.389
 TX7  C1   O20  single    1.369  0.020  1.369
 TX7  C13  C12  aromatic  1.385  0.020  1.385
 TX7  C30  C25  aromatic  1.392  0.020  1.392
 TX7  C30  C29  aromatic  1.385  0.020  1.385
 TX7  C2   BR   single    1.877  0.020  1.877
 TX7  C25  C26  aromatic  1.392  0.020  1.392
 TX7  C29  C28  aromatic  1.387  0.020  1.387
 TX7  C26  C27  aromatic  1.383  0.020  1.383
 TX7  C28  C27  aromatic  1.389  0.020  1.389
 TX7  C28  BR1  single    1.883  0.020  1.883
 TX7  C14  H1   single    0.930  0.020  1.080
 TX7  C13  H2   single    0.930  0.020  1.080
 TX7  C12  H3   single    0.930  0.020  1.080
 TX7  C11  H4   single    0.930  0.020  1.080
 TX7  N8   H5   single    0.860  0.020  1.020
 TX7  C7   H6   single    0.970  0.020  1.090
 TX7  C7   H7   single    0.970  0.020  1.090
 TX7  C5   H8   single    0.930  0.020  1.080
 TX7  C3   H9   single    0.930  0.020  1.080
 TX7  C30  H10  single    0.930  0.020  1.080
 TX7  C26  H11  single    0.930  0.020  1.080
 TX7  C27  H12  single    0.930  0.020  1.080
 TX7  C29  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
 TX7  C15  N16  O19  117.72  3.000
 TX7  C15  N16  O18  117.44  3.000
 TX7  O19  N16  O18  124.80  3.000
 TX7  C10  C15  C14  122.37  3.000
 TX7  C14  C15  N16  117.61  3.000
 TX7  C10  C15  N16  119.96  3.000
 TX7  H1   C14  C13  120.27  3.000
 TX7  H1   C14  C15  120.78  3.000
 TX7  C13  C14  C15  118.93  3.000
 TX7  H2   C13  C12  120.50  3.000
 TX7  H2   C13  C14  119.54  3.000
 TX7  C12  C13  C14  119.97  3.000
 TX7  H3   C12  C11  119.60  3.000
 TX7  H3   C12  C13  120.22  3.000
 TX7  C11  C12  C13  120.17  3.000
 TX7  H4   C11  C10  119.73  3.000
 TX7  H4   C11  C12  119.32  3.000
 TX7  C10  C11  C12  120.91  3.000
 TX7  C9   C10  C11  119.79  3.000
 TX7  C11  C10  C15  117.64  3.000
 TX7  C9   C10  C15  121.79  3.000
 TX7  N8   C9   O17  124.14  3.000
 TX7  N8   C9   C10  115.49  3.000
 TX7  O17  C9   C10  120.24  3.000
 TX7  H5   N8   C7   117.65  3.000
 TX7  H5   N8   C9   119.58  3.000
 TX7  C7   N8   C9   122.70  3.000
 TX7  H7   C7   H6   106.58  3.000
 TX7  H7   C7   C6   108.55  3.000
 TX7  H6   C7   C6   110.02  3.000
 TX7  H7   C7   N8   109.28  3.000
 TX7  H6   C7   N8   108.56  3.000
 TX7  C6   C7   N8   113.61  3.000
 TX7  C1   C6   C5   118.56  3.000
 TX7  C1   C6   C7   122.52  3.000
 TX7  C5   C6   C7   118.92  3.000
 TX7  H8   C5   C4   120.63  3.000
 TX7  H8   C5   C6   118.94  3.000
 TX7  C4   C5   C6   120.42  3.000
 TX7  C3   C4   BR2  119.18  3.000
 TX7  C3   C4   C5   121.35  3.000
 TX7  BR2  C4   C5   119.47  3.000
 TX7  H9   C3   C2   120.54  3.000
 TX7  H9   C3   C4   121.29  3.000
 TX7  C2   C3   C4   118.17  3.000
 TX7  C1   C2   BR   119.45  3.000
 TX7  BR   C2   C3   119.52  3.000
 TX7  C1   C2   C3   121.03  3.000
 TX7  O20  C1   C2   118.95  3.000
 TX7  O20  C1   C6   120.49  3.000
 TX7  C2   C1   C6   120.47  3.000
 TX7  C21  O20  C1   119.03  3.000
 TX7  C25  C21  O22  125.90  3.000
 TX7  C25  C21  O20  111.51  3.000
 TX7  O22  C21  O20  122.59  3.000
 TX7  C26  C25  C30  119.60  3.000
 TX7  C26  C25  C21  118.13  3.000
 TX7  C30  C25  C21  122.26  3.000
 TX7  H10  C30  C29  118.47  3.000
 TX7  H10  C30  C25  121.11  3.000
 TX7  C29  C30  C25  120.41  3.000
 TX7  H11  C26  C27  119.17  3.000
 TX7  H11  C26  C25  120.25  3.000
 TX7  C27  C26  C25  120.57  3.000
 TX7  H12  C27  C28  121.16  3.000
 TX7  H12  C27  C26  119.86  3.000
 TX7  C28  C27  C26  118.98  3.000
 TX7  BR1  C28  C29  119.32  3.000
 TX7  BR1  C28  C27  119.35  3.000
 TX7  C29  C28  C27  121.33  3.000
 TX7  H13  C29  C28  121.14  3.000
 TX7  H13  C29  C30  119.76  3.000
 TX7  C28  C29  C30  119.10  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
 TX7  CONST_01  C12  C11  C10  C15     0.00   0.0  0
 TX7  CONST_02  C12  C13  C14  C15     0.00   0.0  0
 TX7  CONST_03  C11  C10  C15  C14     0.00   0.0  0
 TX7  CONST_04  C11  C12  C13  C14     0.00   0.0  0
 TX7  CONST_05  C10  C15  C14  C13     0.00   0.0  0
 TX7  CONST_06  C10  C11  C12  C13     0.00   0.0  0
 TX7  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 TX7  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 TX7  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 TX7  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 TX7  CONST_11  C1   C6   C5   C4      0.00   0.0  0
 TX7  CONST_12  C1   C2   C3   C4      0.00   0.0  0
 TX7  CONST_13  C28  C29  C30  C25     0.00   0.0  0
 TX7  CONST_14  C28  C27  C26  C25     0.00   0.0  0
 TX7  CONST_15  C27  C26  C25  C30     0.00   0.0  0
 TX7  CONST_16  C27  C28  C29  C30     0.00   0.0  0
 TX7  CONST_17  C29  C30  C25  C26     0.00   0.0  0
 TX7  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 TX7  CONST_19  C11  C10  C15  N16   180.00   0.0  0
 TX7  CONST_20  C13  C14  C15  N16   180.00   0.0  0
 TX7  CONST_21  C9   C10  C15  C14   180.00   0.0  0
 TX7  CONST_22  C9   C10  C11  C12   180.00   0.0  0
 TX7  CONST_23  C4   C5   C6   C7    180.00   0.0  0
 TX7  CONST_24  C2   C1   C6   C7    180.00   0.0  0
 TX7  CONST_25  BR2  C4   C5   C6    180.00   0.0  0
 TX7  CONST_26  BR   C2   C1   C6    180.00   0.0  0
 TX7  CONST_27  O20  C1   C6   C5    180.00   0.0  0
 TX7  CONST_28  BR   C2   C3   C4    180.00   0.0  0
 TX7  CONST_29  C2   C3   C4   BR2   180.00   0.0  0
 TX7  CONST_30  O20  C1   C2   C3    180.00   0.0  0
 TX7  CONST_31  C29  C30  C25  C21   180.00   0.0  0
 TX7  CONST_32  C27  C26  C25  C21   180.00   0.0  0
 TX7  CONST_33  BR1  C28  C29  C30   180.00   0.0  0
 TX7  CONST_34  BR1  C28  C27  C26   180.00   0.0  0
 TX7  CONST_35  H4   C11  C10  C15   180.00   0.0  0
 TX7  CONST_36  H2   C13  C14  C15   180.00   0.0  0
 TX7  CONST_37  H3   C12  C13  C14   180.00   0.0  0
 TX7  CONST_38  H1   C14  C13  C12   180.00   0.0  0
 TX7  CONST_39  H9   C3   C4   C5    180.00   0.0  0
 TX7  CONST_40  H8   C5   C4   C3    180.00   0.0  0
 TX7  CONST_41  H13  C29  C30  C25   180.00   0.0  0
 TX7  CONST_42  H12  C27  C26  C25   180.00   0.0  0
 TX7  CONST_43  H11  C26  C25  C30   180.00   0.0  0
 TX7  CONST_44  H10  C30  C25  C26   180.00   0.0  0
 TX7  CONST_49  C7   N8   C9   C10   180.00   0.0  0
 TX7  CONST_50  H5   N8   C9   C10     0.00   0.0  0
 TX7  CONST_51  C7   N8   C9   O17     0.00   0.0  0
 TX7  Var_01    O17  C9   C10  C15   -40.59  30.0  2
 TX7  Var_02    C5   C6   C7   N8   -129.08  30.0  2
 TX7  Var_03    C25  C21  O20  C1    175.49  30.0  1
 TX7  Var_04    C30  C25  C21  O20   -13.04  30.0  2
 TX7  Var_05    C6   C7   N8   C9   -108.96  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
 TX7  plan-1  N16  0.020
 TX7  plan-1  C15  0.020
 TX7  plan-1  C14  0.020
 TX7  plan-1  C13  0.020
 TX7  plan-1  C12  0.020
 TX7  plan-1  C11  0.020
 TX7  plan-1  C10  0.020
 TX7  plan-1  C9   0.020
 TX7  plan-1  H1   0.020
 TX7  plan-1  H2   0.020
 TX7  plan-1  H3   0.020
 TX7  plan-1  H4   0.020
 TX7  plan-2  C7   0.020
 TX7  plan-2  C6   0.020
 TX7  plan-2  C5   0.020
 TX7  plan-2  C4   0.020
 TX7  plan-2  BR2  0.020
 TX7  plan-2  C3   0.020
 TX7  plan-2  C2   0.020
 TX7  plan-2  BR   0.020
 TX7  plan-2  C1   0.020
 TX7  plan-2  O20  0.020
 TX7  plan-2  H8   0.020
 TX7  plan-2  H9   0.020
 TX7  plan-3  C21  0.020
 TX7  plan-3  C25  0.020
 TX7  plan-3  C30  0.020
 TX7  plan-3  C26  0.020
 TX7  plan-3  C27  0.020
 TX7  plan-3  C28  0.020
 TX7  plan-3  C29  0.020
 TX7  plan-3  BR1  0.020
 TX7  plan-3  H10  0.020
 TX7  plan-3  H11  0.020
 TX7  plan-3  H12  0.020
 TX7  plan-3  H13  0.020
 TX7  plan-4  C10  0.020
 TX7  plan-4  C9   0.020
 TX7  plan-4  O17  0.020
 TX7  plan-4  N8   0.020
 TX7  plan-4  C7   0.020
 TX7  plan-4  H5   0.020
 TX7  plan-5  O18  0.020
 TX7  plan-5  N16  0.020
 TX7  plan-5  O19  0.020
 TX7  plan-5  C15  0.020
 TX7  plan-6  O20  0.020
 TX7  plan-6  C21  0.020
 TX7  plan-6  O22  0.020
 TX7  plan-6  C25  0.020

