# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:16:49 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3
#
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
 FXD  FXD  '2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl benzoate'  ligand  44  30  .  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_FXD
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
 FXD  N16  N   N      1   0.332  -4.3479   0.2626  -1.0476
 FXD  C15  C   CR6    0   0.234  -4.1527   1.2121   0.0390
 FXD  C2   C   CR6    0  -0.175   2.5184  -1.0643   0.0325
 FXD  C1   C   CR6    0   0.406   1.4076  -0.4055  -0.4784
 FXD  C10  C   CR6    0  -0.047  -3.0153   2.0160   0.0778
 FXD  C9   C   C      0   0.528  -1.9978   2.0536  -1.0286
 FXD  C12  C   CR16   0  -0.218  -3.8150   2.9234   2.1699
 FXD  C14  C   CR16   0  -0.264  -5.1105   1.2509   1.0382
 FXD  C7   C   CH2    0  -0.309   0.3450   1.6266  -1.5580
 FXD  C6   C   CR6    0   0.004   1.5144   0.9011  -0.9468
 FXD  C5   C   CR16   0  -0.285   2.7525   1.5288  -0.8926
 FXD  C4   C   CR6    0  -0.099   3.8541   0.8600  -0.3828
 FXD  C3   C   CR16   0  -0.231   3.7559  -0.4408   0.0819
 FXD  O17  O   O      0  -0.465  -2.2910   2.3621  -2.1688
 FXD  C11  C   CR16   0  -0.268  -2.8662   2.8775   1.1573
 FXD  C13  C   CR16   0  -0.252  -4.9341   2.1083   2.1124
 FXD  O18  O   O     -1  -0.375  -5.4836  -0.0411  -1.3295
 FXD  O19  O   O      0  -0.354  -3.3683  -0.1766  -1.5954
 FXD  N8   N   NH1    0  -0.635  -0.7565   1.7436  -0.6272
 FXD  BR1  BR  BR     0  -0.011   5.5206   1.7331  -0.3224
 FXD  O20  O   O2     0  -0.484   0.2101  -1.0648  -0.5665
 FXD  C21  C   C      0   0.580  -0.5634  -1.1011   0.5440
 FXD  O22  O   O      0  -0.411  -0.2709  -0.5032   1.5445
 FXD  C25  C   CR6    0  -0.065  -1.7783  -1.9112   0.3613
 FXD  C30  C   CR16   0  -0.260  -2.8135  -1.7386   1.2793
 FXD  C29  C   CR16   0  -0.249  -3.9941  -2.4462   1.1321
 FXD  C26  C   CR16   0  -0.251  -1.9238  -2.8108  -0.6922
 FXD  C27  C   CR16   0  -0.241  -3.1016  -3.5284  -0.8248
 FXD  C28  C   CR16   0  -0.233  -4.1387  -3.3418   0.0793
 FXD  H1   H   HCR6   0   0.284  -3.6764   3.6002   3.0018
 FXD  H2   H   HCR6   0   0.302  -5.9766   0.6058   0.9988
 FXD  H3   H   HCH2   0   0.276   0.6778   2.6096  -1.8976
 FXD  H4   H   HCH2   0   0.281   0.0019   1.0854  -2.4428
 FXD  H5   H   HCR6   0   0.296   2.8431   2.5452  -1.2525
 FXD  H6   H   HCR6   0   0.310   4.6174  -0.9620   0.4761
 FXD  H7   H   HCR6   0   0.289  -2.0052   3.5318   1.2019
 FXD  H8   H   HCR6   0   0.285  -5.6717   2.1332   2.9020
 FXD  H9   H   HNH1   0   0.416  -0.5724   1.6327   0.3578
 FXD  H10  H   HCR6   0   0.270  -2.7024  -1.0389   2.0973
 FXD  H11  H   HCR6   0   0.269  -4.8003  -2.3015   1.8384
 FXD  H12  H   HCR6   0   0.268  -1.1291  -2.9611  -1.4099
 FXD  H13  H   HCR6   0   0.269  -3.2115  -4.2317  -1.6391
 FXD  H14  H   HCR6   0   0.269  -5.0607  -3.8969  -0.0340
 FXD  BR2  BR  BR     0   0.015   2.3487  -2.8322   0.6380

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
 FXD  C27  C26  aromatic  1.386  0.020  1.386
 FXD  C27  C28  aromatic  1.388  0.020  1.388
 FXD  C26  C25  aromatic  1.393  0.020  1.393
 FXD  O22  C21  double    1.202  0.020  1.202
 FXD  C28  C29  aromatic  1.390  0.020  1.390
 FXD  BR2  C2   single    1.876  0.020  1.876
 FXD  C25  C21  single    1.472  0.020  1.472
 FXD  C25  C30  aromatic  1.394  0.020  1.394
 FXD  C21  O20  single    1.354  0.020  1.354
 FXD  C29  C30  aromatic  1.384  0.020  1.384
 FXD  C2   C3   aromatic  1.387  0.020  1.387
 FXD  C2   C1   aromatic  1.389  0.020  1.389
 FXD  C3   C4   aromatic  1.385  0.020  1.385
 FXD  O20  C1   single    1.370  0.020  1.370
 FXD  C1   C6   aromatic  1.392  0.020  1.392
 FXD  C4   BR1  single    1.882  0.020  1.882
 FXD  C4   C5   aromatic  1.386  0.020  1.386
 FXD  C6   C5   aromatic  1.389  0.020  1.389
 FXD  C6   C7   single    1.506  0.020  1.506
 FXD  C7   N8   single    1.447  0.020  1.447
 FXD  O17  C9   double    1.217  0.020  1.217
 FXD  N8   C9   single    1.341  0.020  1.341
 FXD  C9   C10  single    1.504  0.020  1.504
 FXD  O19  N16  double    1.205  0.020  1.205
 FXD  N16  O18  single    1.209  0.020  1.209
 FXD  N16  C15  single    1.456  0.020  1.456
 FXD  C10  C15  aromatic  1.393  0.020  1.393
 FXD  C10  C11  aromatic  1.389  0.020  1.389
 FXD  C15  C14  aromatic  1.385  0.020  1.385
 FXD  C11  C12  aromatic  1.388  0.020  1.388
 FXD  C14  C13  aromatic  1.386  0.020  1.386
 FXD  C12  C13  aromatic  1.386  0.020  1.386
 FXD  C12  H1   single    0.930  0.020  1.080
 FXD  C14  H2   single    0.930  0.020  1.080
 FXD  C7   H3   single    0.970  0.020  1.090
 FXD  C7   H4   single    0.970  0.020  1.090
 FXD  C5   H5   single    0.930  0.020  1.080
 FXD  C3   H6   single    0.930  0.020  1.080
 FXD  C11  H7   single    0.930  0.020  1.080
 FXD  C13  H8   single    0.930  0.020  1.080
 FXD  N8   H9   single    0.860  0.020  1.020
 FXD  C30  H10  single    0.930  0.020  1.080
 FXD  C29  H11  single    0.930  0.020  1.080
 FXD  C26  H12  single    0.930  0.020  1.080
 FXD  C27  H13  single    0.930  0.020  1.080
 FXD  C28  H14  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
 FXD  O19  N16  O18  124.48  3.000
 FXD  O18  N16  C15  117.63  3.000
 FXD  O19  N16  C15  117.89  3.000
 FXD  C14  C15  C10  121.90  3.000
 FXD  C14  C15  N16  117.65  3.000
 FXD  C10  C15  N16  120.43  3.000
 FXD  BR2  C2   C3   119.53  3.000
 FXD  C3   C2   C1   120.90  3.000
 FXD  BR2  C2   C1   119.56  3.000
 FXD  O20  C1   C6   119.81  3.000
 FXD  C6   C1   C2   120.51  3.000
 FXD  O20  C1   C2   119.64  3.000
 FXD  C11  C10  C9   118.93  3.000
 FXD  C11  C10  C15  117.84  3.000
 FXD  C9   C10  C15  123.11  3.000
 FXD  N8   C9   O17  124.19  3.000
 FXD  N8   C9   C10  113.61  3.000
 FXD  O17  C9   C10  122.19  3.000
 FXD  H1   C12  C13  120.24  3.000
 FXD  H1   C12  C11  119.62  3.000
 FXD  C13  C12  C11  120.15  3.000
 FXD  H2   C14  C13  119.98  3.000
 FXD  H2   C14  C15  120.75  3.000
 FXD  C13  C14  C15  119.25  3.000
 FXD  H4   C7   H3   106.85  3.000
 FXD  H4   C7   N8   108.78  3.000
 FXD  H3   C7   N8   111.05  3.000
 FXD  H4   C7   C6   109.51  3.000
 FXD  H3   C7   C6   108.86  3.000
 FXD  N8   C7   C6   111.66  3.000
 FXD  C5   C6   C7   119.36  3.000
 FXD  C7   C6   C1   121.95  3.000
 FXD  C5   C6   C1   118.64  3.000
 FXD  H5   C5   C4   120.61  3.000
 FXD  H5   C5   C6   119.08  3.000
 FXD  C4   C5   C6   120.31  3.000
 FXD  BR1  C4   C3   119.19  3.000
 FXD  BR1  C4   C5   119.45  3.000
 FXD  C3   C4   C5   121.36  3.000
 FXD  H6   C3   C4   121.23  3.000
 FXD  H6   C3   C2   120.49  3.000
 FXD  C4   C3   C2   118.28  3.000
 FXD  H7   C11  C12  119.58  3.000
 FXD  H7   C11  C10  119.49  3.000
 FXD  C12  C11  C10  120.93  3.000
 FXD  H8   C13  C14  119.58  3.000
 FXD  H8   C13  C12  120.48  3.000
 FXD  C14  C13  C12  119.93  3.000
 FXD  H9   N8   C7   118.73  3.000
 FXD  H9   N8   C9   119.13  3.000
 FXD  C7   N8   C9   122.07  3.000
 FXD  C21  O20  C1   117.37  3.000
 FXD  C25  C21  O22  125.32  3.000
 FXD  C25  C21  O20  112.62  3.000
 FXD  O22  C21  O20  122.04  3.000
 FXD  C26  C25  C30  120.02  3.000
 FXD  C30  C25  C21  117.58  3.000
 FXD  C26  C25  C21  122.39  3.000
 FXD  H10  C30  C29  119.90  3.000
 FXD  H10  C30  C25  120.10  3.000
 FXD  C29  C30  C25  119.99  3.000
 FXD  H11  C29  C28  120.22  3.000
 FXD  H11  C29  C30  119.86  3.000
 FXD  C28  C29  C30  119.92  3.000
 FXD  H12  C26  C27  119.29  3.000
 FXD  H12  C26  C25  121.00  3.000
 FXD  C27  C26  C25  119.71  3.000
 FXD  H13  C27  C28  120.12  3.000
 FXD  H13  C27  C26  119.68  3.000
 FXD  C28  C27  C26  120.20  3.000
 FXD  H14  C28  C27  119.95  3.000
 FXD  H14  C28  C29  119.91  3.000
 FXD  C27  C28  C29  120.14  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
 FXD  CONST_01  C12  C11  C10  C15     0.00   0.0  0
 FXD  CONST_02  C12  C13  C14  C15     0.00   0.0  0
 FXD  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 FXD  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 FXD  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 FXD  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 FXD  CONST_07  C13  C14  C15  C10     0.00   0.0  0
 FXD  CONST_08  C13  C12  C11  C10     0.00   0.0  0
 FXD  CONST_09  C11  C10  C15  C14     0.00   0.0  0
 FXD  CONST_10  C11  C12  C13  C14     0.00   0.0  0
 FXD  CONST_11  C3   C2   C1   C6      0.00   0.0  0
 FXD  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 FXD  CONST_13  C28  C27  C26  C25     0.00   0.0  0
 FXD  CONST_14  C28  C29  C30  C25     0.00   0.0  0
 FXD  CONST_15  C27  C26  C25  C30     0.00   0.0  0
 FXD  CONST_16  C27  C28  C29  C30     0.00   0.0  0
 FXD  CONST_17  C26  C27  C28  C29     0.00   0.0  0
 FXD  CONST_18  C26  C25  C30  C29     0.00   0.0  0
 FXD  CONST_19  C11  C10  C15  N16   180.00   0.0  0
 FXD  CONST_20  C13  C14  C15  N16   180.00   0.0  0
 FXD  CONST_21  BR1  C4   C3   C2    180.00   0.0  0
 FXD  CONST_22  C7   C6   C1   C2    180.00   0.0  0
 FXD  CONST_23  C14  C15  C10  C9    180.00   0.0  0
 FXD  CONST_24  C12  C11  C10  C9    180.00   0.0  0
 FXD  CONST_25  C4   C5   C6   C7    180.00   0.0  0
 FXD  CONST_26  BR2  C2   C1   C6    180.00   0.0  0
 FXD  CONST_27  BR1  C4   C5   C6    180.00   0.0  0
 FXD  CONST_28  O20  C1   C6   C5    180.00   0.0  0
 FXD  CONST_29  BR2  C2   C3   C4    180.00   0.0  0
 FXD  CONST_30  O20  C1   C2   C3    180.00   0.0  0
 FXD  CONST_31  C27  C26  C25  C21   180.00   0.0  0
 FXD  CONST_32  C29  C30  C25  C21   180.00   0.0  0
 FXD  CONST_33  H7   C11  C10  C15   180.00   0.0  0
 FXD  CONST_34  H8   C13  C14  C15   180.00   0.0  0
 FXD  CONST_35  H6   C3   C2   C1    180.00   0.0  0
 FXD  CONST_36  H5   C5   C6   C1    180.00   0.0  0
 FXD  CONST_37  H2   C14  C15  C10   180.00   0.0  0
 FXD  CONST_38  H1   C12  C11  C10   180.00   0.0  0
 FXD  CONST_39  H13  C27  C26  C25   180.00   0.0  0
 FXD  CONST_40  H11  C29  C30  C25   180.00   0.0  0
 FXD  CONST_41  H12  C26  C25  C30   180.00   0.0  0
 FXD  CONST_42  H14  C28  C29  C30   180.00   0.0  0
 FXD  CONST_43  H10  C30  C25  C26   180.00   0.0  0
 FXD  CONST_48  C7   N8   C9   C10   180.00   0.0  0
 FXD  CONST_49  H9   N8   C9   C10     0.00   0.0  0
 FXD  CONST_50  O17  C9   N8   C7      0.00   0.0  0
 FXD  Var_01    O17  C9   C10  C15    58.78  30.0  2
 FXD  Var_02    C25  C21  O20  C1   -176.06  30.0  3
 FXD  Var_03    N8   C7   C6   C1     60.00  30.0  2
 FXD  Var_04    C26  C25  C21  O20    15.98  30.0  2
 FXD  Var_05    C6   C7   N8   C9   -163.68  30.0  2

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
 FXD  plan-1  C2   0.020
 FXD  plan-1  C1   0.020
 FXD  plan-1  C7   0.020
 FXD  plan-1  C6   0.020
 FXD  plan-1  C5   0.020
 FXD  plan-1  C4   0.020
 FXD  plan-1  C3   0.020
 FXD  plan-1  BR1  0.020
 FXD  plan-1  O20  0.020
 FXD  plan-1  H5   0.020
 FXD  plan-1  H6   0.020
 FXD  plan-1  BR2  0.020
 FXD  plan-2  N16  0.020
 FXD  plan-2  C15  0.020
 FXD  plan-2  C10  0.020
 FXD  plan-2  C9   0.020
 FXD  plan-2  C12  0.020
 FXD  plan-2  C14  0.020
 FXD  plan-2  C11  0.020
 FXD  plan-2  C13  0.020
 FXD  plan-2  H1   0.020
 FXD  plan-2  H2   0.020
 FXD  plan-2  H7   0.020
 FXD  plan-2  H8   0.020
 FXD  plan-3  C21  0.020
 FXD  plan-3  C25  0.020
 FXD  plan-3  C30  0.020
 FXD  plan-3  C29  0.020
 FXD  plan-3  C26  0.020
 FXD  plan-3  C27  0.020
 FXD  plan-3  C28  0.020
 FXD  plan-3  H10  0.020
 FXD  plan-3  H11  0.020
 FXD  plan-3  H12  0.020
 FXD  plan-3  H13  0.020
 FXD  plan-3  H14  0.020
 FXD  plan-4  C10  0.020
 FXD  plan-4  C9   0.020
 FXD  plan-4  C7   0.020
 FXD  plan-4  O17  0.020
 FXD  plan-4  N8   0.020
 FXD  plan-4  H9   0.020
 FXD  plan-5  N16  0.020
 FXD  plan-5  C15  0.020
 FXD  plan-5  O18  0.020
 FXD  plan-5  O19  0.020
 FXD  plan-6  O20  0.020
 FXD  plan-6  C21  0.020
 FXD  plan-6  O22  0.020
 FXD  plan-6  C25  0.020

