# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 13:29:45 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1C(=O)Oc2c(Br)cc(Br)cc2CNC(=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
 TX3  TX3  '2,4-dibromo-6-({[(2-chlorophenyl)carbonyl]amino}methyl)phenyl 2-methylbenzoate'  ligand  45  29  .  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_TX3
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
 TX3  C1    C   CR6   0   0.414   1.4228   0.3116   0.6951
 TX3  C2    C   CR6   0  -0.176   2.5980   0.9939   0.4081
 TX3  C3    C   CR16  0  -0.233   3.7958   0.3143   0.2455
 TX3  C4    C   CR6   0  -0.100   3.7897  -1.0649   0.3706
 TX3  C5    C   CR16  0  -0.289   2.6245  -1.7578   0.6586
 TX3  C6    C   CR6   0   0.016   1.4268  -1.0742   0.8240
 TX3  C7    C   CH2   0  -0.319   0.1843  -1.8375   1.1993
 TX3  N8    N   NH1   0  -0.642  -0.9050  -1.6025   0.2807
 TX3  C9    C   C     0   0.524  -2.1926  -1.6153   0.6746
 TX3  O10   O   O     0  -0.467  -2.5355  -1.8070   1.8283
 TX3  C11   C   CR6   0   0.017  -3.1836  -1.3740  -0.4212
 TX3  C12   C   CR16  0  -0.291  -3.0471  -2.0365  -1.6404
 TX3  C13   C   CR16  0  -0.236  -3.9667  -1.8603  -2.6617
 TX3  C14   C   CR16  0  -0.256  -5.0395  -1.0015  -2.4765
 TX3  C15   C   CR16  0  -0.195  -5.1934  -0.3301  -1.2735
 TX3  C16   C   CR6   0  -0.071  -4.2780  -0.5259  -0.2505
 TX3  CL17  CL  CL    0  -0.097  -4.5107   0.3610   1.2134
 TX3  BR18  BR  BR    0   0.010   2.5728   2.8659   0.2730
 TX3  BR19  BR  BR    0  -0.015   5.4006  -2.0135   0.1467
 TX3  O20   O   O2    0  -0.493   0.2616   1.0034   0.9000
 TX3  C21   C   C     0   0.573  -0.4288   1.3950  -0.2048
 TX3  O22   O   O     0  -0.404  -0.0677   1.0784  -1.3051
 TX3  C23   C   CR6   0  -0.124  -1.6035   2.2175   0.1357
 TX3  C24   C   CR16  0  -0.251  -1.7122   2.7562   1.4215
 TX3  C25   C   CR16  0  -0.257  -2.7735   3.5723   1.7637
 TX3  C26   C   CR16  0  -0.220  -3.7477   3.8507   0.8170
 TX3  C27   C   CR16  0  -0.290  -3.6518   3.3088  -0.4538
 TX3  C28   C   CR6   0   0.126  -2.5911   2.4885  -0.8305
 TX3  C29   C   CH3   0  -0.716  -2.5872   1.9440  -2.2292
 TX3  H3    H   HCR6  0   0.308   4.7066   0.8531   0.0232
 TX3  H5    H   HCR6  0   0.294   2.6329  -2.8356   0.7558
 TX3  H7    H   HCH2  0   0.276   0.4262  -2.9020   1.2491
 TX3  H7A   H   HCH2  0   0.283  -0.1393  -1.5414   2.1980
 TX3  HN8   H   HNH1  0   0.412  -0.6852  -1.5073  -0.6982
 TX3  H12   H   HCR6  0   0.276  -2.2207  -2.7208  -1.7878
 TX3  H13   H   HCR6  0   0.270  -3.8450  -2.3934  -3.5948
 TX3  H14   H   HCR6  0   0.274  -5.7611  -0.8478  -3.2674
 TX3  H15   H   HCR6  0   0.283  -6.0226   0.3492  -1.1299
 TX3  H24   H   HCR6  0   0.267  -0.9548   2.5507   2.1643
 TX3  H25   H   HCR6  0   0.263  -2.8373   3.9872   2.7606
 TX3  H26   H   HCR6  0   0.264  -4.5873   4.4861   1.0677
 TX3  H27   H   HCR6  0   0.255  -4.4255   3.5227  -1.1805
 TX3  H29   H   HCH3  0   0.245  -2.4822   0.8597  -2.2517
 TX3  H29A  H   HCH3  0   0.241  -3.5256   2.1941  -2.7208
 TX3  H29B  H   HCH3  0   0.253  -1.7758   2.3608  -2.8255

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
 TX3  C6    C1    aromatic  1.392  0.020  1.392
 TX3  C1    O20   single    1.367  0.020  1.367
 TX3  C1    C2    aromatic  1.389  0.020  1.389
 TX3  C3    C2    aromatic  1.387  0.020  1.387
 TX3  C2    BR18  single    1.877  0.020  1.877
 TX3  C4    C3    aromatic  1.385  0.020  1.385
 TX3  C3    H3    single    0.930  0.020  1.080
 TX3  C5    C4    aromatic  1.386  0.020  1.386
 TX3  BR19  C4    single    1.883  0.020  1.883
 TX3  C5    C6    aromatic  1.389  0.020  1.389
 TX3  C5    H5    single    0.930  0.020  1.080
 TX3  C7    C6    single    1.506  0.020  1.506
 TX3  N8    C7    single    1.444  0.020  1.444
 TX3  C7    H7    single    0.970  0.020  1.090
 TX3  C7    H7A   single    0.970  0.020  1.090
 TX3  N8    C9    single    1.347  0.020  1.347
 TX3  N8    HN8   single    0.860  0.020  1.020
 TX3  C11   C9    single    1.497  0.020  1.497
 TX3  C9    O10   double    1.219  0.020  1.219
 TX3  C16   C11   aromatic  1.395  0.020  1.395
 TX3  C12   C11   aromatic  1.394  0.020  1.394
 TX3  C13   C12   aromatic  1.386  0.020  1.386
 TX3  C12   H12   single    0.930  0.020  1.080
 TX3  C14   C13   aromatic  1.387  0.020  1.387
 TX3  C13   H13   single    0.930  0.020  1.080
 TX3  C14   C15   aromatic  1.386  0.020  1.386
 TX3  C14   H14   single    0.930  0.020  1.080
 TX3  C15   C16   aromatic  1.387  0.020  1.387
 TX3  C15   H15   single    0.930  0.020  1.080
 TX3  C16   CL17  single    1.727  0.020  1.727
 TX3  O20   C21   single    1.360  0.020  1.360
 TX3  C23   C21   single    1.474  0.020  1.474
 TX3  C21   O22   double    1.200  0.020  1.200
 TX3  C24   C23   aromatic  1.398  0.020  1.398
 TX3  C23   C28   aromatic  1.408  0.020  1.408
 TX3  C25   C24   aromatic  1.382  0.020  1.382
 TX3  C24   H24   single    0.930  0.020  1.080
 TX3  C25   C26   aromatic  1.387  0.020  1.387
 TX3  C25   H25   single    0.930  0.020  1.080
 TX3  C26   C27   aromatic  1.385  0.020  1.385
 TX3  C26   H26   single    0.930  0.020  1.080
 TX3  C27   C28   aromatic  1.393  0.020  1.393
 TX3  C27   H27   single    0.930  0.020  1.080
 TX3  C28   C29   single    1.501  0.020  1.501
 TX3  C29   H29   single    0.970  0.020  1.090
 TX3  C29   H29A  single    0.970  0.020  1.090
 TX3  C29   H29B  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
 TX3  O20   C1   C6    119.50  3.000
 TX3  O20   C1   C2    120.07  3.000
 TX3  C6    C1   C2    120.39  3.000
 TX3  BR18  C2   C3    119.46  3.000
 TX3  BR18  C2   C1    119.57  3.000
 TX3  C3    C2   C1    120.95  3.000
 TX3  H3    C3   C4    121.23  3.000
 TX3  H3    C3   C2    120.50  3.000
 TX3  C4    C3   C2    118.27  3.000
 TX3  BR19  C4   C5    119.48  3.000
 TX3  BR19  C4   C3    119.16  3.000
 TX3  C5    C4   C3    121.36  3.000
 TX3  H5    C5   C6    119.08  3.000
 TX3  H5    C5   C4    120.67  3.000
 TX3  C6    C5   C4    120.24  3.000
 TX3  C7    C6   C5    119.46  3.000
 TX3  C7    C6   C1    121.70  3.000
 TX3  C5    C6   C1    118.78  3.000
 TX3  H7A   C7   H7    106.76  3.000
 TX3  H7A   C7   N8    108.32  3.000
 TX3  H7    C7   N8    110.76  3.000
 TX3  H7A   C7   C6    109.60  3.000
 TX3  H7    C7   C6    108.82  3.000
 TX3  N8    C7   C6    112.42  3.000
 TX3  HN8   N8   C9    119.58  3.000
 TX3  HN8   N8   C7    117.95  3.000
 TX3  C9    N8   C7    122.25  3.000
 TX3  C11   C9   O10   122.14  3.000
 TX3  O10   C9   N8    123.19  3.000
 TX3  C11   C9   N8    114.66  3.000
 TX3  C16   C11  C12   118.21  3.000
 TX3  C12   C11  C9    119.91  3.000
 TX3  C16   C11  C9    121.85  3.000
 TX3  H12   C12  C13   119.11  3.000
 TX3  H12   C12  C11   119.60  3.000
 TX3  C13   C12  C11   121.28  3.000
 TX3  H13   C13  C14   120.50  3.000
 TX3  H13   C13  C12   119.91  3.000
 TX3  C14   C13  C12   119.59  3.000
 TX3  H14   C14  C15   119.45  3.000
 TX3  H14   C14  C13   120.43  3.000
 TX3  C15   C14  C13   120.12  3.000
 TX3  H15   C15  C16   119.79  3.000
 TX3  H15   C15  C14   120.30  3.000
 TX3  C16   C15  C14   119.90  3.000
 TX3  CL17  C16  C15   117.63  3.000
 TX3  CL17  C16  C11   121.43  3.000
 TX3  C15   C16  C11   120.90  3.000
 TX3  C21   O20  C1    117.06  3.000
 TX3  C23   C21  O22   126.77  3.000
 TX3  O22   C21  O20   121.05  3.000
 TX3  C23   C21  O20   112.18  3.000
 TX3  C28   C23  C24   120.16  3.000
 TX3  C28   C23  C21   120.53  3.000
 TX3  C24   C23  C21   119.30  3.000
 TX3  H24   C24  C25   118.71  3.000
 TX3  H24   C24  C23   120.29  3.000
 TX3  C25   C24  C23   120.99  3.000
 TX3  H25   C25  C26   120.72  3.000
 TX3  H25   C25  C24   120.00  3.000
 TX3  C26   C25  C24   119.28  3.000
 TX3  H26   C26  C27   119.73  3.000
 TX3  H26   C26  C25   120.31  3.000
 TX3  C27   C26  C25   119.95  3.000
 TX3  H27   C27  C28   118.62  3.000
 TX3  H27   C27  C26   119.28  3.000
 TX3  C28   C27  C26   122.10  3.000
 TX3  C29   C28  C27   117.88  3.000
 TX3  C29   C28  C23   124.60  3.000
 TX3  C27   C28  C23   117.52  3.000
 TX3  H29B  C29  H29A  107.87  3.000
 TX3  H29B  C29  H29   107.31  3.000
 TX3  H29A  C29  H29   107.61  3.000
 TX3  H29B  C29  C28   111.90  3.000
 TX3  H29A  C29  C28   109.59  3.000
 TX3  H29   C29  C28   112.37  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
 TX3  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 TX3  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 TX3  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 TX3  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 TX3  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 TX3  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 TX3  CONST_07  C14   C15  C16  C11     0.00   0.0  0
 TX3  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 TX3  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 TX3  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 TX3  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 TX3  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 TX3  CONST_13  C26   C25  C24  C23     0.00   0.0  0
 TX3  CONST_14  C26   C27  C28  C23     0.00   0.0  0
 TX3  CONST_15  C27   C28  C23  C24     0.00   0.0  0
 TX3  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 TX3  CONST_17  C28   C23  C24  C25     0.00   0.0  0
 TX3  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 TX3  CONST_19  C7    C6   C1   C2    180.00   0.0  0
 TX3  CONST_20  BR19  C4   C3   C2    180.00   0.0  0
 TX3  CONST_21  O20   C1   C2   C3    180.00   0.0  0
 TX3  CONST_22  BR18  C2   C3   C4    180.00   0.0  0
 TX3  CONST_23  C7    C6   C5   C4    180.00   0.0  0
 TX3  CONST_24  O20   C1   C6   C5    180.00   0.0  0
 TX3  CONST_25  BR18  C2   C1   C6    180.00   0.0  0
 TX3  CONST_26  BR19  C4   C5   C6    180.00   0.0  0
 TX3  CONST_27  C15   C16  C11  C9    180.00   0.0  0
 TX3  CONST_28  C13   C12  C11  C9    180.00   0.0  0
 TX3  CONST_29  CL17  C16  C11  C12   180.00   0.0  0
 TX3  CONST_30  CL17  C16  C15  C14   180.00   0.0  0
 TX3  CONST_31  C25   C24  C23  C21   180.00   0.0  0
 TX3  CONST_32  C27   C28  C23  C21   180.00   0.0  0
 TX3  CONST_33  C29   C28  C23  C24   180.00   0.0  0
 TX3  CONST_34  C29   C28  C27  C26   180.00   0.0  0
 TX3  CONST_35  H5    C5   C6   C1    180.00   0.0  0
 TX3  CONST_36  H3    C3   C2   C1    180.00   0.0  0
 TX3  CONST_37  H15   C15  C16  C11   180.00   0.0  0
 TX3  CONST_38  H13   C13  C12  C11   180.00   0.0  0
 TX3  CONST_39  H14   C14  C13  C12   180.00   0.0  0
 TX3  CONST_40  H12   C12  C13  C14   180.00   0.0  0
 TX3  CONST_41  H25   C25  C24  C23   180.00   0.0  0
 TX3  CONST_42  H27   C27  C28  C23   180.00   0.0  0
 TX3  CONST_43  H26   C26  C25  C24   180.00   0.0  0
 TX3  CONST_44  H24   C24  C25  C26   180.00   0.0  0
 TX3  CONST_45  C11   C9   N8   C7    180.00   0.0  0
 TX3  CONST_46  HN8   N8   C9   C11     0.00   0.0  0
 TX3  CONST_47  O10   C9   N8   C7      0.00   0.0  0
 TX3  Var_01    N8    C7   C6   C1     57.42  30.0  2
 TX3  Var_02    C23   C21  O20  C1   -175.64  30.0  3
 TX3  Var_03    C16   C11  C9   N8   -136.50  30.0  2
 TX3  Var_04    C24   C23  C21  O20    14.68  30.0  2
 TX3  Var_05    H29   C29  C28  C23    52.72  30.0  2
 TX3  Var_06    C9    N8   C7   C6   -148.03  30.0  1

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
 TX3  plan-1  C1    0.020
 TX3  plan-1  C2    0.020
 TX3  plan-1  C3    0.020
 TX3  plan-1  C4    0.020
 TX3  plan-1  C5    0.020
 TX3  plan-1  C6    0.020
 TX3  plan-1  C7    0.020
 TX3  plan-1  BR18  0.020
 TX3  plan-1  BR19  0.020
 TX3  plan-1  O20   0.020
 TX3  plan-1  H3    0.020
 TX3  plan-1  H5    0.020
 TX3  plan-2  C9    0.020
 TX3  plan-2  C11   0.020
 TX3  plan-2  C12   0.020
 TX3  plan-2  C13   0.020
 TX3  plan-2  C14   0.020
 TX3  plan-2  C15   0.020
 TX3  plan-2  C16   0.020
 TX3  plan-2  CL17  0.020
 TX3  plan-2  H12   0.020
 TX3  plan-2  H13   0.020
 TX3  plan-2  H14   0.020
 TX3  plan-2  H15   0.020
 TX3  plan-3  C21   0.020
 TX3  plan-3  C23   0.020
 TX3  plan-3  C24   0.020
 TX3  plan-3  C25   0.020
 TX3  plan-3  C26   0.020
 TX3  plan-3  C27   0.020
 TX3  plan-3  C28   0.020
 TX3  plan-3  C29   0.020
 TX3  plan-3  H24   0.020
 TX3  plan-3  H25   0.020
 TX3  plan-3  H26   0.020
 TX3  plan-3  H27   0.020
 TX3  plan-4  C7    0.020
 TX3  plan-4  N8    0.020
 TX3  plan-4  C9    0.020
 TX3  plan-4  O10   0.020
 TX3  plan-4  C11   0.020
 TX3  plan-4  HN8   0.020
 TX3  plan-5  O20   0.020
 TX3  plan-5  C21   0.020
 TX3  plan-5  O22   0.020
 TX3  plan-5  C23   0.020

