# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:00:46 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)Oc1c(Br)cc(Br)cc1CNC(=O)c2ccccc2[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
 FX7  FX7  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl octanoate'  ligand  55  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_FX7
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
 FX7  C28  C   CH2    0  -0.409  -5.0785   2.3039  -0.7566
 FX7  C29  C   CH2    0  -0.417  -3.9285   2.3469   0.2419
 FX7  C30  C   CH2    0  -0.423  -2.6193   1.8567  -0.3600
 FX7  C25  C   CH2    0  -0.589  -1.4821   1.8624   0.6507
 FX7  C21  C   C      0   0.600  -0.2389   1.2183   0.1265
 FX7  O22  O   O      0  -0.410  -0.0260   0.8787  -1.0022
 FX7  O20  O   O2     0  -0.481   0.6851   1.0471   1.1107
 FX7  C1   C   CR6    0   0.404   1.9036   0.5407   0.7465
 FX7  C2   C   CR6    0  -0.177   2.8827   1.3837   0.2368
 FX7  BR1  BR  BR     0   0.012   2.5134   3.2110   0.0224
 FX7  C3   C   CR16   0  -0.226   4.1364   0.8961  -0.0987
 FX7  C4   C   CR6    0  -0.101   4.3877  -0.4546   0.0802
 FX7  BR2  BR  BR     0  -0.012   6.0803  -1.1404  -0.3760
 FX7  C5   C   CR16   0  -0.277   3.4214  -1.3056   0.5926
 FX7  C6   C   CR6    0  -0.008   2.1674  -0.8131   0.9307
 FX7  C7   C   CH2    0  -0.312   1.1322  -1.7369   1.5112
 FX7  N8   N   NH1    0  -0.626   0.0768  -2.0047   0.5523
 FX7  C9   C   C      0   0.523  -0.9938  -2.7405   0.8764
 FX7  O17  O   O      0  -0.465  -1.1632  -3.2592   1.9647
 FX7  C10  C   CR6    0  -0.048  -1.9554  -2.9613  -0.2603
 FX7  C15  C   CR6    0   0.235  -3.2594  -2.4700  -0.2897
 FX7  N16  N   N      1   0.337  -3.7158  -1.5532   0.7438
 FX7  O19  O   O      0  -0.374  -2.8741  -1.0009   1.4130
 FX7  O18  O   O     -1  -0.363  -4.9035  -1.3794   0.8697
 FX7  C11  C   CR16   0  -0.257  -1.5529  -3.7951  -1.2948
 FX7  C12  C   CR16   0  -0.216  -2.4234  -4.1244  -2.3253
 FX7  C13  C   CR16   0  -0.253  -3.7165  -3.6257  -2.3315
 FX7  C14  C   CR16   0  -0.270  -4.1415  -2.7939  -1.3088
 FX7  C8   C   CH2    0  -0.406  -6.3940   2.8186  -0.1881
 FX7  C16  C   CH2    0  -0.419  -7.5375   2.7803  -1.1951
 FX7  C17  C   CH3    0  -0.662  -8.8477   3.3076  -0.6271
 FX7  H1   H   HCH2   0   0.209  -4.8104   2.8898  -1.6427
 FX7  H2   H   HCH2   0   0.204  -5.2136   1.2735  -1.1039
 FX7  H3   H   HCH2   0   0.216  -3.8023   3.3698   0.6121
 FX7  H4   H   HCH2   0   0.212  -4.1832   1.7350   1.1138
 FX7  H5   H   HCH2   0   0.215  -2.7564   0.8464  -0.7548
 FX7  H6   H   HCH2   0   0.235  -2.3528   2.4802  -1.2170
 FX7  H7   H   HCH2   0   0.290  -1.2271   2.8870   0.9427
 FX7  H8   H   HCH2   0   0.282  -1.7741   1.3586   1.5751
 FX7  H9   H   HCR6   0   0.309   4.8949   1.5587  -0.4927
 FX7  H10  H   HCR6   0   0.295   3.6286  -2.3582   0.7343
 FX7  H11  H   HCH2   0   0.277   1.6170  -2.6684   1.8092
 FX7  H12  H   HCH2   0   0.276   0.7020  -1.2998   2.4150
 FX7  H13  H   HNH1   0   0.414   0.1809  -1.6773  -0.3954
 FX7  H14  H   HCR6   0   0.289  -0.5500  -4.2018  -1.2912
 FX7  H15  H   HCR6   0   0.285  -2.0873  -4.7732  -3.1226
 FX7  H16  H   HCR6   0   0.286  -4.3982  -3.8777  -3.1316
 FX7  H17  H   HCR6   0   0.305  -5.1448  -2.3938  -1.3201
 FX7  H18  H   HCH2   0   0.207  -6.6677   2.2278   0.6933
 FX7  H19  H   HCH2   0   0.206  -6.2600   3.8466   0.1663
 FX7  H20  H   HCH2   0   0.210  -7.2578   3.3626  -2.0787
 FX7  H21  H   HCH2   0   0.210  -7.6787   1.7525  -1.5433
 FX7  H22  H   HCH3   0   0.216  -9.1640   2.7239   0.2396
 FX7  H23  H   HCH3   0   0.216  -8.7510   4.3461  -0.3046
 FX7  H24  H   HCH3   0   0.226  -9.6510   3.2648  -1.3633

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
 FX7  O17  C9   double    1.217  0.020  1.217
 FX7  O19  N16  double    1.209  0.020  1.209
 FX7  O22  C21  double    1.198  0.020  1.198
 FX7  N16  O18  single    1.207  0.020  1.207
 FX7  N16  C15  single    1.455  0.020  1.455
 FX7  C9   C10  single    1.505  0.020  1.505
 FX7  C9   N8   single    1.339  0.020  1.339
 FX7  C15  C10  aromatic  1.394  0.020  1.394
 FX7  C15  C14  aromatic  1.386  0.020  1.386
 FX7  BR2  C4   single    1.882  0.020  1.882
 FX7  C10  C11  aromatic  1.388  0.020  1.388
 FX7  C21  C25  single    1.495  0.020  1.495
 FX7  C21  O20  single    1.361  0.020  1.361
 FX7  C5   C4   aromatic  1.386  0.020  1.386
 FX7  C5   C6   aromatic  1.389  0.020  1.389
 FX7  C4   C3   aromatic  1.385  0.020  1.385
 FX7  C14  C13  aromatic  1.385  0.020  1.385
 FX7  C7   C6   single    1.504  0.020  1.504
 FX7  C7   N8   single    1.451  0.020  1.451
 FX7  C25  C30  single    1.521  0.020  1.521
 FX7  C6   C1   aromatic  1.391  0.020  1.391
 FX7  C30  C29  single    1.522  0.020  1.522
 FX7  C11  C12  aromatic  1.388  0.020  1.388
 FX7  C3   C2   aromatic  1.386  0.020  1.386
 FX7  C1   C2   aromatic  1.389  0.020  1.389
 FX7  C1   O20  single    1.369  0.020  1.369
 FX7  C13  C12  aromatic  1.386  0.020  1.386
 FX7  C2   BR1  single    1.877  0.020  1.877
 FX7  C29  C28  single    1.524  0.020  1.524
 FX7  C28  C8   single    1.523  0.020  1.523
 FX7  C8   C16  single    1.524  0.020  1.524
 FX7  C16  C17  single    1.522  0.020  1.522
 FX7  C28  H1   single    0.970  0.020  1.090
 FX7  C28  H2   single    0.970  0.020  1.090
 FX7  C29  H3   single    0.970  0.020  1.090
 FX7  C29  H4   single    0.970  0.020  1.090
 FX7  C30  H5   single    0.970  0.020  1.090
 FX7  C30  H6   single    0.970  0.020  1.090
 FX7  C25  H7   single    0.970  0.020  1.090
 FX7  C25  H8   single    0.970  0.020  1.090
 FX7  C3   H9   single    0.930  0.020  1.080
 FX7  C5   H10  single    0.930  0.020  1.080
 FX7  C7   H11  single    0.970  0.020  1.090
 FX7  C7   H12  single    0.970  0.020  1.090
 FX7  N8   H13  single    0.860  0.020  1.020
 FX7  C11  H14  single    0.930  0.020  1.080
 FX7  C12  H15  single    0.930  0.020  1.080
 FX7  C13  H16  single    0.930  0.020  1.080
 FX7  C14  H17  single    0.930  0.020  1.080
 FX7  C8   H18  single    0.970  0.020  1.090
 FX7  C8   H19  single    0.970  0.020  1.090
 FX7  C16  H20  single    0.970  0.020  1.090
 FX7  C16  H21  single    0.970  0.020  1.090
 FX7  C17  H22  single    0.970  0.020  1.090
 FX7  C17  H23  single    0.970  0.020  1.090
 FX7  C17  H24  single    0.970  0.020  1.090

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
 FX7  H2   C28  H1   106.07  3.000
 FX7  H2   C28  C8   109.25  3.000
 FX7  H1   C28  C8   109.43  3.000
 FX7  H2   C28  C29  109.10  3.000
 FX7  H1   C28  C29  109.29  3.000
 FX7  C8   C28  C29  113.44  3.000
 FX7  H4   C29  H3   106.23  3.000
 FX7  H4   C29  C30  109.57  3.000
 FX7  H3   C29  C30  109.60  3.000
 FX7  H4   C29  C28  109.30  3.000
 FX7  H3   C29  C28  109.56  3.000
 FX7  C30  C29  C28  112.39  3.000
 FX7  H6   C30  H5   105.94  3.000
 FX7  H6   C30  C25  109.66  3.000
 FX7  H5   C30  C25  109.70  3.000
 FX7  H6   C30  C29  109.64  3.000
 FX7  H5   C30  C29  109.43  3.000
 FX7  C25  C30  C29  112.27  3.000
 FX7  H8   C25  H7   105.54  3.000
 FX7  H8   C25  C21  108.68  3.000
 FX7  H7   C25  C21  107.63  3.000
 FX7  H8   C25  C30  111.13  3.000
 FX7  H7   C25  C30  110.77  3.000
 FX7  C21  C25  C30  112.77  3.000
 FX7  O20  C21  O22  121.69  3.000
 FX7  O20  C21  C25  111.42  3.000
 FX7  O22  C21  C25  126.89  3.000
 FX7  C1   O20  C21  117.29  3.000
 FX7  C6   C1   C2   120.36  3.000
 FX7  C2   C1   O20  120.04  3.000
 FX7  C6   C1   O20  119.57  3.000
 FX7  C3   C2   BR1  119.52  3.000
 FX7  BR1  C2   C1   119.62  3.000
 FX7  C3   C2   C1   120.85  3.000
 FX7  H9   C3   C4   121.15  3.000
 FX7  H9   C3   C2   120.45  3.000
 FX7  C4   C3   C2   118.40  3.000
 FX7  C5   C4   BR2  119.53  3.000
 FX7  C5   C4   C3   121.33  3.000
 FX7  BR2  C4   C3   119.14  3.000
 FX7  H10  C5   C6   119.08  3.000
 FX7  H10  C5   C4   120.81  3.000
 FX7  C6   C5   C4   120.11  3.000
 FX7  C7   C6   C5   119.83  3.000
 FX7  C7   C6   C1   121.22  3.000
 FX7  C5   C6   C1   118.94  3.000
 FX7  H12  C7   H11  106.89  3.000
 FX7  H12  C7   N8   109.53  3.000
 FX7  H11  C7   N8   110.24  3.000
 FX7  H12  C7   C6   110.16  3.000
 FX7  H11  C7   C6   108.90  3.000
 FX7  N8   C7   C6   111.03  3.000
 FX7  H13  N8   C9   119.26  3.000
 FX7  H13  N8   C7   119.09  3.000
 FX7  C9   N8   C7   121.54  3.000
 FX7  C10  C9   O17  121.58  3.000
 FX7  C10  C9   N8   114.12  3.000
 FX7  O17  C9   N8   124.18  3.000
 FX7  C11  C10  C15  117.85  3.000
 FX7  C11  C10  C9   117.75  3.000
 FX7  C15  C10  C9   124.19  3.000
 FX7  C14  C15  N16  118.03  3.000
 FX7  C14  C15  C10  121.90  3.000
 FX7  N16  C15  C10  120.04  3.000
 FX7  O18  N16  O19  124.17  3.000
 FX7  O18  N16  C15  118.26  3.000
 FX7  O19  N16  C15  117.56  3.000
 FX7  H14  C11  C12  119.63  3.000
 FX7  H14  C11  C10  119.46  3.000
 FX7  C12  C11  C10  120.91  3.000
 FX7  H15  C12  C13  120.16  3.000
 FX7  H15  C12  C11  119.64  3.000
 FX7  C13  C12  C11  120.19  3.000
 FX7  H16  C13  C14  119.54  3.000
 FX7  H16  C13  C12  120.52  3.000
 FX7  C14  C13  C12  119.94  3.000
 FX7  H17  C14  C13  119.98  3.000
 FX7  H17  C14  C15  120.81  3.000
 FX7  C13  C14  C15  119.21  3.000
 FX7  H19  C8   H18  106.04  3.000
 FX7  H19  C8   C16  109.21  3.000
 FX7  H18  C8   C16  109.30  3.000
 FX7  H19  C8   C28  109.41  3.000
 FX7  H18  C8   C28  109.50  3.000
 FX7  C16  C8   C28  113.14  3.000
 FX7  H21  C16  H20  106.01  3.000
 FX7  H21  C16  C17  109.45  3.000
 FX7  H20  C16  C17  109.69  3.000
 FX7  H21  C16  C8   109.31  3.000
 FX7  H20  C16  C8   109.16  3.000
 FX7  C17  C16  C8   112.98  3.000
 FX7  H24  C17  H23  107.58  3.000
 FX7  H24  C17  H22  107.55  3.000
 FX7  H23  C17  H22  107.44  3.000
 FX7  H24  C17  C16  111.62  3.000
 FX7  H23  C17  C16  111.32  3.000
 FX7  H22  C17  C16  111.13  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
 FX7  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 FX7  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 FX7  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FX7  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FX7  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 FX7  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 FX7  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 FX7  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 FX7  CONST_09  C12  C11  C10  C15     0.00   0.0  0
 FX7  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 FX7  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 FX7  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 FX7  CONST_13  C5   C6   C1   O20   180.00   0.0  0
 FX7  CONST_14  C3   C2   C1   O20   180.00   0.0  0
 FX7  CONST_15  BR2  C4   C3   C2    180.00   0.0  0
 FX7  CONST_16  C7   C6   C1   C2    180.00   0.0  0
 FX7  CONST_17  C4   C3   C2   BR1   180.00   0.0  0
 FX7  CONST_18  C6   C1   C2   BR1   180.00   0.0  0
 FX7  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 FX7  CONST_20  C6   C5   C4   BR2   180.00   0.0  0
 FX7  CONST_21  C14  C15  C10  C9    180.00   0.0  0
 FX7  CONST_22  C12  C11  C10  C9    180.00   0.0  0
 FX7  CONST_23  C11  C10  C15  N16   180.00   0.0  0
 FX7  CONST_24  C13  C14  C15  N16   180.00   0.0  0
 FX7  CONST_25  H10  C5   C6   C1    180.00   0.0  0
 FX7  CONST_26  H9   C3   C2   C1    180.00   0.0  0
 FX7  CONST_27  H17  C14  C15  C10   180.00   0.0  0
 FX7  CONST_28  H15  C12  C11  C10   180.00   0.0  0
 FX7  CONST_29  H14  C11  C10  C15   180.00   0.0  0
 FX7  CONST_30  H16  C13  C14  C15   180.00   0.0  0
 FX7  CONST_35  C10  C9   N8   C7    180.00   0.0  0
 FX7  CONST_36  H13  N8   C9   C10     0.00   0.0  0
 FX7  CONST_37  O17  C9   N8   C7      0.00   0.0  0
 FX7  Var_01    C6   C1   O20  C21   -98.98  30.0  1
 FX7  Var_02    N8   C7   C6   C1     73.12  30.0  2
 FX7  Var_03    C15  C10  C9   N8   -115.05  30.0  2
 FX7  Var_04    C9   N8   C7   C6   -176.05  30.0  3
 FX7  Var_05    C25  C30  C29  C28  -178.33  30.0  1
 FX7  Var_06    C17  C16  C8   C28  -179.47  30.0  3
 FX7  Var_07    C21  C25  C30  C29   172.51  30.0  2
 FX7  Var_08    C16  C8   C28  C29   179.66  30.0  3
 FX7  Var_09    O22  C21  C25  C30     9.85  30.0  1
 FX7  Var_10    C8   C28  C29  C30  -178.72  30.0  3
 FX7  Var_11    H22  C17  C16  C8    -59.61  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
 FX7  plan-1  O20  0.020
 FX7  plan-1  C1   0.020
 FX7  plan-1  C2   0.020
 FX7  plan-1  BR1  0.020
 FX7  plan-1  C3   0.020
 FX7  plan-1  C4   0.020
 FX7  plan-1  BR2  0.020
 FX7  plan-1  C5   0.020
 FX7  plan-1  C6   0.020
 FX7  plan-1  C7   0.020
 FX7  plan-1  H9   0.020
 FX7  plan-1  H10  0.020
 FX7  plan-2  C9   0.020
 FX7  plan-2  C10  0.020
 FX7  plan-2  C15  0.020
 FX7  plan-2  N16  0.020
 FX7  plan-2  C11  0.020
 FX7  plan-2  C12  0.020
 FX7  plan-2  C13  0.020
 FX7  plan-2  C14  0.020
 FX7  plan-2  H14  0.020
 FX7  plan-2  H15  0.020
 FX7  plan-2  H16  0.020
 FX7  plan-2  H17  0.020
 FX7  plan-3  C7   0.020
 FX7  plan-3  N8   0.020
 FX7  plan-3  C9   0.020
 FX7  plan-3  O17  0.020
 FX7  plan-3  C10  0.020
 FX7  plan-3  H13  0.020
 FX7  plan-4  C15  0.020
 FX7  plan-4  N16  0.020
 FX7  plan-4  O19  0.020
 FX7  plan-4  O18  0.020
 FX7  plan-5  C25  0.020
 FX7  plan-5  C21  0.020
 FX7  plan-5  O22  0.020
 FX7  plan-5  O20  0.020

