# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 18:09:25 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccccc1C(=O)NCc2cc(Br)cc(Br)c2OC(=O)c3ccccc3Cl
#
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
 TX1  TX1  '2,4-dibromo-6-({[(2-nitrophenyl)carbonyl]amino}methyl)phenyl 2-chlorobenzoate'  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 PERFECT
;

data_comp_TX1
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
 TX1  C1    C   CR6    0   0.416   1.1256   0.7011   0.1050
 TX1  C2    C   CR6    0  -0.172   2.3183   0.9316   0.7764
 TX1  C3    C   CR16   0  -0.235   2.9477   2.1656   0.7071
 TX1  C4    C   CR6    0  -0.098   2.3557   3.1610  -0.0520
 TX1  C5    C   CR16   0  -0.297   1.1629   2.9439  -0.7242
 TX1  C6    C   CR6    0   0.068   0.5381   1.7057  -0.6577
 TX1  C7    C   CH2    0  -0.377  -0.7461   1.4756  -1.4168
 TX1  N8    N   NH1    0  -0.609  -1.8151   0.9881  -0.5804
 TX1  C9    C   C      0   0.525  -2.3296  -0.2443  -0.6986
 TX1  C10   C   CR6    0  -0.040  -3.2940  -0.6289   0.3855
 TX1  C11   C   CR16   0  -0.258  -2.8346  -0.6959   1.6935
 TX1  C12   C   CR16   0  -0.217  -3.6414  -1.2005   2.7050
 TX1  C13   C   CR16   0  -0.256  -4.9190  -1.6546   2.4189
 TX1  C14   C   CR16   0  -0.264  -5.3970  -1.6020   1.1185
 TX1  C15   C   CR6    0   0.237  -4.5821  -1.0863   0.1257
 TX1  N16   N   N      1   0.329  -5.1302  -0.9709  -1.2160
 TX1  O17   O   O      0  -0.455  -2.0104  -1.0501  -1.5549
 TX1  O18   O   O      0  -0.368  -5.9425  -1.7918  -1.5679
 TX1  O19   O   O     -1  -0.371  -4.7560  -0.0442  -1.8947
 TX1  O20   O   O2     0  -0.497   0.4979  -0.5072   0.2454
 TX1  C21   C   C      0   0.565   0.8128  -1.5013  -0.6189
 TX1  O22   O   O      0  -0.384   1.5541  -1.3346  -1.5427
 TX1  BR23  BR  BR     0   0.012   3.0847  -0.4426   1.7999
 TX1  BR24  BR  BR     0  -0.014   3.1858   4.8478  -0.1592
 TX1  C25   C   CR6    0   0.028   0.1471  -2.7631  -0.2278
 TX1  C26   C   CR16   0  -0.280  -0.1346  -3.0073   1.1170
 TX1  C27   C   CR16   0  -0.226  -0.7255  -4.1914   1.5203
 TX1  C28   C   CR16   0  -0.253  -1.0561  -5.1498   0.5748
 TX1  C29   C   CR16   0  -0.203  -0.7935  -4.9242  -0.7675
 TX1  C30   C   CR6    0  -0.056  -0.1899  -3.7418  -1.1649
 TX1  CL31  CL  CL     0  -0.106   0.0658  -3.5160  -2.8564
 TX1  H3    H   HCR6   0   0.308   3.8762   2.3390   1.2333
 TX1  H5    H   HCR6   0   0.294   0.7068   3.7318  -1.3095
 TX1  H7    H   HCH2   0   0.291  -1.0500   2.4106  -1.8885
 TX1  H7A   H   HCH2   0   0.288  -0.5855   0.7560  -2.2194
 TX1  HN8   H   HNH1   0   0.416  -2.1748   1.6046   0.1318
 TX1  H11   H   HCR6   0   0.283  -1.8306  -0.3680   1.9265
 TX1  H12   H   HCR6   0   0.282  -3.2647  -1.2417   3.7179
 TX1  H13   H   HCR6   0   0.283  -5.5510  -2.0443   3.2049
 TX1  H14   H   HCR6   0   0.301  -6.3992  -1.9371   0.8923
 TX1  H26   H   HCR6   0   0.274   0.1241  -2.2689   1.8627
 TX1  H27   H   HCR6   0   0.271  -0.9275  -4.3627   2.5685
 TX1  H28   H   HCR6   0   0.277  -1.5231  -6.0779   0.8758
 TX1  H29   H   HCR6   0   0.286  -1.0609  -5.6662  -1.5073

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
 TX1  C2    C1    aromatic  1.388  0.020  1.388
 TX1  O20   C1    single    1.369  0.020  1.369
 TX1  C1    C6    aromatic  1.391  0.020  1.391
 TX1  BR23  C2    single    1.877  0.020  1.877
 TX1  C2    C3    aromatic  1.387  0.020  1.387
 TX1  C3    C4    aromatic  1.385  0.020  1.385
 TX1  C3    H3    single    0.930  0.020  1.080
 TX1  C4    BR24  single    1.883  0.020  1.883
 TX1  C4    C5    aromatic  1.386  0.020  1.386
 TX1  C6    C5    aromatic  1.389  0.020  1.389
 TX1  C5    H5    single    0.930  0.020  1.080
 TX1  C6    C7    single    1.509  0.020  1.509
 TX1  C7    N8    single    1.442  0.020  1.442
 TX1  C7    H7    single    0.970  0.020  1.090
 TX1  C7    H7A   single    0.970  0.020  1.090
 TX1  N8    C9    single    1.341  0.020  1.341
 TX1  N8    HN8   single    0.860  0.020  1.020
 TX1  O17   C9    double    1.218  0.020  1.218
 TX1  C9    C10   single    1.501  0.020  1.501
 TX1  C10   C15   aromatic  1.391  0.020  1.391
 TX1  C10   C11   aromatic  1.388  0.020  1.388
 TX1  C11   C12   aromatic  1.389  0.020  1.389
 TX1  C11   H11   single    0.930  0.020  1.080
 TX1  C12   C13   aromatic  1.386  0.020  1.386
 TX1  C12   H12   single    0.930  0.020  1.080
 TX1  C14   C13   aromatic  1.387  0.020  1.387
 TX1  C13   H13   single    0.930  0.020  1.080
 TX1  C15   C14   aromatic  1.384  0.020  1.384
 TX1  C14   H14   single    0.930  0.020  1.080
 TX1  N16   C15   single    1.454  0.020  1.454
 TX1  O19   N16   single    1.208  0.020  1.208
 TX1  N16   O18   double    1.207  0.020  1.207
 TX1  C21   O20   single    1.354  0.020  1.354
 TX1  O22   C21   double    1.196  0.020  1.196
 TX1  C25   C21   single    1.479  0.020  1.479
 TX1  C30   C25   aromatic  1.396  0.020  1.396
 TX1  C25   C26   aromatic  1.395  0.020  1.395
 TX1  C27   C26   aromatic  1.383  0.020  1.383
 TX1  C26   H26   single    0.930  0.020  1.080
 TX1  C28   C27   aromatic  1.386  0.020  1.386
 TX1  C27   H27   single    0.930  0.020  1.080
 TX1  C29   C28   aromatic  1.386  0.020  1.386
 TX1  C28   H28   single    0.930  0.020  1.080
 TX1  C30   C29   aromatic  1.386  0.020  1.386
 TX1  C29   H29   single    0.930  0.020  1.080
 TX1  CL31  C30   single    1.726  0.020  1.726

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
 TX1  O20   C1   C6   120.00  3.000
 TX1  C6    C1   C2   120.53  3.000
 TX1  O20   C1   C2   119.41  3.000
 TX1  BR23  C2   C3   119.56  3.000
 TX1  C3    C2   C1   120.90  3.000
 TX1  BR23  C2   C1   119.54  3.000
 TX1  H3    C3   C4   121.24  3.000
 TX1  H3    C3   C2   120.54  3.000
 TX1  C4    C3   C2   118.23  3.000
 TX1  BR24  C4   C5   119.47  3.000
 TX1  C5    C4   C3   121.41  3.000
 TX1  BR24  C4   C3   119.12  3.000
 TX1  H5    C5   C6   119.04  3.000
 TX1  H5    C5   C4   120.72  3.000
 TX1  C6    C5   C4   120.24  3.000
 TX1  C7    C6   C5   119.65  3.000
 TX1  C7    C6   C1   121.65  3.000
 TX1  C5    C6   C1   118.70  3.000
 TX1  H7A   C7   H7   106.78  3.000
 TX1  H7A   C7   N8   108.24  3.000
 TX1  H7    C7   N8   109.52  3.000
 TX1  H7A   C7   C6   110.22  3.000
 TX1  H7    C7   C6   108.90  3.000
 TX1  N8    C7   C6   112.99  3.000
 TX1  HN8   N8   C9   119.17  3.000
 TX1  HN8   N8   C7   117.86  3.000
 TX1  C9    N8   C7   122.96  3.000
 TX1  O17   C9   C10  120.43  3.000
 TX1  C10   C9   N8   114.73  3.000
 TX1  O17   C9   N8   124.71  3.000
 TX1  C15   C10  C11  117.80  3.000
 TX1  C11   C10  C9   118.71  3.000
 TX1  C15   C10  C9   122.97  3.000
 TX1  H11   C11  C12  119.51  3.000
 TX1  H11   C11  C10  119.71  3.000
 TX1  C12   C11  C10  120.78  3.000
 TX1  H12   C12  C13  120.13  3.000
 TX1  H12   C12  C11  119.58  3.000
 TX1  C13   C12  C11  120.29  3.000
 TX1  H13   C13  C14  119.60  3.000
 TX1  H13   C13  C12  120.46  3.000
 TX1  C14   C13  C12  119.94  3.000
 TX1  H14   C14  C15  120.76  3.000
 TX1  H14   C14  C13  120.28  3.000
 TX1  C15   C14  C13  118.94  3.000
 TX1  N16   C15  C14  118.01  3.000
 TX1  N16   C15  C10  119.68  3.000
 TX1  C14   C15  C10  122.25  3.000
 TX1  O19   N16  O18  124.49  3.000
 TX1  O18   N16  C15  117.94  3.000
 TX1  O19   N16  C15  117.55  3.000
 TX1  C21   O20  C1   118.41  3.000
 TX1  C25   C21  O22  127.01  3.000
 TX1  C25   C21  O20  110.65  3.000
 TX1  O22   C21  O20  122.32  3.000
 TX1  C30   C25  C26  118.38  3.000
 TX1  C26   C25  C21  119.67  3.000
 TX1  C30   C25  C21  121.94  3.000
 TX1  H26   C26  C27  119.07  3.000
 TX1  H26   C26  C25  119.79  3.000
 TX1  C27   C26  C25  121.13  3.000
 TX1  H27   C27  C28  120.48  3.000
 TX1  H27   C27  C26  119.87  3.000
 TX1  C28   C27  C26  119.65  3.000
 TX1  H28   C28  C29  119.39  3.000
 TX1  H28   C28  C27  120.42  3.000
 TX1  C29   C28  C27  120.18  3.000
 TX1  H29   C29  C30  119.80  3.000
 TX1  H29   C29  C28  120.26  3.000
 TX1  C30   C29  C28  119.94  3.000
 TX1  CL31  C30  C29  117.21  3.000
 TX1  CL31  C30  C25  122.04  3.000
 TX1  C29   C30  C25  120.71  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
 TX1  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 TX1  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 TX1  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 TX1  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 TX1  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 TX1  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 TX1  CONST_07  C13   C14  C15  C10     0.00   0.0  0
 TX1  CONST_08  C13   C12  C11  C10     0.00   0.0  0
 TX1  CONST_09  C14   C15  C10  C11     0.00   0.0  0
 TX1  CONST_10  C14   C13  C12  C11     0.00   0.0  0
 TX1  CONST_11  C15   C10  C11  C12     0.00   0.0  0
 TX1  CONST_12  C15   C14  C13  C12     0.00   0.0  0
 TX1  CONST_13  C28   C29  C30  C25     0.00   0.0  0
 TX1  CONST_14  C28   C27  C26  C25     0.00   0.0  0
 TX1  CONST_15  C29   C30  C25  C26     0.00   0.0  0
 TX1  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 TX1  CONST_17  C30   C25  C26  C27     0.00   0.0  0
 TX1  CONST_18  C30   C29  C28  C27     0.00   0.0  0
 TX1  CONST_19  C7    C6   C1   C2    180.00   0.0  0
 TX1  CONST_20  BR24  C4   C3   C2    180.00   0.0  0
 TX1  CONST_21  O20   C1   C2   C3    180.00   0.0  0
 TX1  CONST_22  BR23  C2   C3   C4    180.00   0.0  0
 TX1  CONST_23  C7    C6   C5   C4    180.00   0.0  0
 TX1  CONST_24  O20   C1   C6   C5    180.00   0.0  0
 TX1  CONST_25  BR23  C2   C1   C6    180.00   0.0  0
 TX1  CONST_26  BR24  C4   C5   C6    180.00   0.0  0
 TX1  CONST_27  C14   C15  C10  C9    180.00   0.0  0
 TX1  CONST_28  C12   C11  C10  C9    180.00   0.0  0
 TX1  CONST_29  N16   C15  C10  C11   180.00   0.0  0
 TX1  CONST_30  N16   C15  C14  C13   180.00   0.0  0
 TX1  CONST_31  C29   C30  C25  C21   180.00   0.0  0
 TX1  CONST_32  C27   C26  C25  C21   180.00   0.0  0
 TX1  CONST_33  CL31  C30  C25  C26   180.00   0.0  0
 TX1  CONST_34  CL31  C30  C29  C28   180.00   0.0  0
 TX1  CONST_35  H3    C3   C2   C1    180.00   0.0  0
 TX1  CONST_36  H5    C5   C6   C1    180.00   0.0  0
 TX1  CONST_37  H14   C14  C15  C10   180.00   0.0  0
 TX1  CONST_38  H12   C12  C11  C10   180.00   0.0  0
 TX1  CONST_39  H13   C13  C12  C11   180.00   0.0  0
 TX1  CONST_40  H11   C11  C12  C13   180.00   0.0  0
 TX1  CONST_41  H29   C29  C30  C25   180.00   0.0  0
 TX1  CONST_42  H27   C27  C26  C25   180.00   0.0  0
 TX1  CONST_43  H28   C28  C27  C26   180.00   0.0  0
 TX1  CONST_44  H26   C26  C27  C28   180.00   0.0  0
 TX1  CONST_49  C10   C9   N8   C7    180.00   0.0  0
 TX1  CONST_50  HN8   N8   C9   C10     0.00   0.0  0
 TX1  CONST_51  O17   C9   N8   C7      0.00   0.0  0
 TX1  Var_01    C25   C21  O20  C1    174.06  30.0  1
 TX1  Var_02    N8    C7   C6   C1     54.60  30.0  2
 TX1  Var_03    C15   C10  C9   N8    125.84  30.0  2
 TX1  Var_04    C30   C25  C21  O20   151.84  30.0  2
 TX1  Var_05    C9    N8   C7   C6   -112.73  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
 TX1  plan-1  C1    0.020
 TX1  plan-1  C2    0.020
 TX1  plan-1  C3    0.020
 TX1  plan-1  C4    0.020
 TX1  plan-1  C5    0.020
 TX1  plan-1  C6    0.020
 TX1  plan-1  C7    0.020
 TX1  plan-1  O20   0.020
 TX1  plan-1  BR23  0.020
 TX1  plan-1  BR24  0.020
 TX1  plan-1  H3    0.020
 TX1  plan-1  H5    0.020
 TX1  plan-2  C9    0.020
 TX1  plan-2  C10   0.020
 TX1  plan-2  C11   0.020
 TX1  plan-2  C12   0.020
 TX1  plan-2  C13   0.020
 TX1  plan-2  C14   0.020
 TX1  plan-2  C15   0.020
 TX1  plan-2  N16   0.020
 TX1  plan-2  H11   0.020
 TX1  plan-2  H12   0.020
 TX1  plan-2  H13   0.020
 TX1  plan-2  H14   0.020
 TX1  plan-3  C21   0.020
 TX1  plan-3  C25   0.020
 TX1  plan-3  C26   0.020
 TX1  plan-3  C27   0.020
 TX1  plan-3  C28   0.020
 TX1  plan-3  C29   0.020
 TX1  plan-3  C30   0.020
 TX1  plan-3  CL31  0.020
 TX1  plan-3  H26   0.020
 TX1  plan-3  H27   0.020
 TX1  plan-3  H28   0.020
 TX1  plan-3  H29   0.020
 TX1  plan-4  C7    0.020
 TX1  plan-4  N8    0.020
 TX1  plan-4  C9    0.020
 TX1  plan-4  C10   0.020
 TX1  plan-4  O17   0.020
 TX1  plan-4  HN8   0.020
 TX1  plan-5  C15   0.020
 TX1  plan-5  N16   0.020
 TX1  plan-5  O18   0.020
 TX1  plan-5  O19   0.020
 TX1  plan-6  O20   0.020
 TX1  plan-6  C21   0.020
 TX1  plan-6  O22   0.020
 TX1  plan-6  C25   0.020

