# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:04:37 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(Br)cc(CNC(=O)c2ccccc2Cl)c1OC(=O)c3ccc(Cl)cc3Cl
#
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
 TY4  TY4  '4-bromo-2-({[(2-chlorophenyl)carbonyl]amino}methyl)-6-methylphenyl 2,4-dichlorobenzoate'  ligand  45  30  .  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_TY4
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
 TY4  C1    C   CR6   0   0.305   2.0163   1.2456   0.4934
 TY4  C2    C   CR6   0   0.066   2.9131   2.1850   0.0001
 TY4  C3    C   CR16  0  -0.298   4.2596   1.8316  -0.0402
 TY4  C4    C   CR6   0  -0.084   4.6657   0.5826   0.3976
 TY4  C5    C   CR16  0  -0.316   3.7576  -0.3355   0.8996
 TY4  C6    C   CR6   0   0.061   2.4093  -0.0057   0.9538
 TY4  C7    C   CH2   0  -0.350   1.4256  -0.9681   1.5660
 TY4  N8    N   NH1   0  -0.635   0.4295  -1.4413   0.6277
 TY4  C9    C   C     0   0.515  -0.8535  -1.6560   0.9932
 TY4  O10   O   O     0  -0.457  -1.2975  -1.3590   2.0872
 TY4  C11   C   CR6   0   0.047  -1.7220  -2.2560  -0.0695
 TY4  C12   C   CR16  0  -0.298  -1.6604  -1.7767  -1.3765
 TY4  C13   C   CR16  0  -0.230  -2.5120  -2.2509  -2.3608
 TY4  C14   C   CR16  0  -0.261  -3.4349  -3.2371  -2.0510
 TY4  C15   C   CR16  0  -0.198  -3.5002  -3.7470  -0.7630
 TY4  C16   C   CR6   0  -0.084  -2.6555  -3.2520   0.2183
 TY4  CL17  CL  CL    0  -0.117  -2.7599  -3.9636   1.7934
 TY4  C18   C   CH3   0  -0.736   2.4671   3.5380  -0.4662
 TY4  BR19  BR  BR    0  -0.038   6.4965   0.1283   0.3276
 TY4  O20   O   O2    0  -0.503   0.6779   1.5686   0.5980
 TY4  C21   C   C     0   0.606  -0.0794   1.4332  -0.5050
 TY4  O22   O   O     0  -0.401   0.3929   1.1947  -1.5817
 TY4  C23   C   CR6   0  -0.019  -1.5199   1.5900  -0.1997
 TY4  C24   C   CR16  0  -0.267  -1.9456   1.6678   1.1291
 TY4  C25   C   CR16  0  -0.183  -3.2811   1.7556   1.4662
 TY4  C26   C   CR6   0  -0.045  -4.2232   1.7673   0.4514
 TY4  C27   C   CR16  0  -0.148  -3.8461   1.7016  -0.8786
 TY4  C28   C   CR6   0  -0.066  -2.5010   1.6153  -1.1994
 TY4  CL29  CL  CL    0  -0.080  -2.1346   1.5530  -2.8818
 TY4  CL30  CL  CL    0  -0.092  -5.8982   1.8661   0.8406
 TY4  H3    H   HCR6  0   0.281   4.9792   2.5476  -0.4159
 TY4  H5    H   HCR6  0   0.285   4.0822  -1.3039   1.2580
 TY4  H7    H   HCH2  0   0.276   1.9754  -1.8144   1.9844
 TY4  H7A   H   HCH2  0   0.282   0.9065  -0.4901   2.3956
 TY4  HN8   H   HNH1  0   0.411   0.7679  -1.8808  -0.2147
 TY4  H12   H   HCR6  0   0.272  -0.9429  -1.0099  -1.6325
 TY4  H13   H   HCR6  0   0.267  -2.4528  -1.8486  -3.3625
 TY4  H14   H   HCR6  0   0.274  -4.1050  -3.6205  -2.8086
 TY4  H15   H   HCR6  0   0.285  -4.2072  -4.5294  -0.5232
 TY4  H18   H   HCH3  0   0.255   1.7324   3.9789   0.2070
 TY4  H18A  H   HCH3  0   0.261   3.3130   4.2193  -0.5311
 TY4  H18B  H   HCH3  0   0.261   2.0126   3.4816  -1.4566
 TY4  H24   H   HCR6  0   0.290  -1.2210   1.6506   1.9281
 TY4  H25   H   HCR6  0   0.295  -3.5791   1.8095   2.5035
 TY4  H27   H   HCR6  0   0.310  -4.5900   1.7157  -1.6623

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
 TY4  C6    C1    aromatic  1.390  0.020  1.390
 TY4  C2    C1    aromatic  1.389  0.020  1.389
 TY4  C1    O20   single    1.381  0.020  1.381
 TY4  C3    C2    aromatic  1.393  0.020  1.393
 TY4  C2    C18   single    1.499  0.020  1.499
 TY4  C4    C3    aromatic  1.384  0.020  1.384
 TY4  C3    H3    single    0.930  0.020  1.080
 TY4  BR19  C4    single    1.888  0.020  1.888
 TY4  C4    C5    aromatic  1.386  0.020  1.386
 TY4  C5    C6    aromatic  1.389  0.020  1.389
 TY4  C5    H5    single    0.930  0.020  1.080
 TY4  C6    C7    single    1.506  0.020  1.506
 TY4  N8    C7    single    1.448  0.020  1.448
 TY4  C7    H7    single    0.970  0.020  1.090
 TY4  C7    H7A   single    0.970  0.020  1.090
 TY4  C9    N8    single    1.351  0.020  1.351
 TY4  N8    HN8   single    0.860  0.020  1.020
 TY4  C11   C9    single    1.498  0.020  1.498
 TY4  C9    O10   double    1.217  0.020  1.217
 TY4  C16   C11   aromatic  1.395  0.020  1.395
 TY4  C11   C12   aromatic  1.393  0.020  1.393
 TY4  C13   C12   aromatic  1.385  0.020  1.385
 TY4  C12   H12   single    0.930  0.020  1.080
 TY4  C14   C13   aromatic  1.386  0.020  1.386
 TY4  C13   H13   single    0.930  0.020  1.080
 TY4  C15   C14   aromatic  1.387  0.020  1.387
 TY4  C14   H14   single    0.930  0.020  1.080
 TY4  C15   C16   aromatic  1.386  0.020  1.386
 TY4  C15   H15   single    0.930  0.020  1.080
 TY4  CL17  C16   single    1.732  0.020  1.732
 TY4  C18   H18   single    0.970  0.020  1.090
 TY4  C18   H18A  single    0.970  0.020  1.090
 TY4  C18   H18B  single    0.970  0.020  1.090
 TY4  O20   C21   single    1.345  0.020  1.345
 TY4  C21   O22   double    1.200  0.020  1.200
 TY4  C21   C23   single    1.481  0.020  1.481
 TY4  C24   C23   aromatic  1.397  0.020  1.397
 TY4  C23   C28   aromatic  1.401  0.020  1.401
 TY4  C24   C25   aromatic  1.380  0.020  1.380
 TY4  C24   H24   single    0.930  0.020  1.080
 TY4  C25   C26   aromatic  1.385  0.020  1.385
 TY4  C25   H25   single    0.930  0.020  1.080
 TY4  C26   C27   aromatic  1.384  0.020  1.384
 TY4  C26   CL30  single    1.722  0.020  1.722
 TY4  C28   C27   aromatic  1.386  0.020  1.386
 TY4  C27   H27   single    0.930  0.020  1.080
 TY4  C28   CL29  single    1.723  0.020  1.723

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
 TY4  O20   C1   C6    117.35  3.000
 TY4  O20   C1   C2    119.64  3.000
 TY4  C6    C1   C2    122.94  3.000
 TY4  C18   C2   C3    120.51  3.000
 TY4  C18   C2   C1    121.92  3.000
 TY4  C3    C2   C1    117.57  3.000
 TY4  H3    C3   C4    120.76  3.000
 TY4  H3    C3   C2    119.01  3.000
 TY4  C4    C3   C2    120.23  3.000
 TY4  BR19  C4   C5    119.32  3.000
 TY4  C5    C4   C3    121.34  3.000
 TY4  BR19  C4   C3    119.34  3.000
 TY4  H5    C5   C6    119.38  3.000
 TY4  H5    C5   C4    121.08  3.000
 TY4  C6    C5   C4    119.54  3.000
 TY4  C7    C6   C5    119.87  3.000
 TY4  C7    C6   C1    121.68  3.000
 TY4  C5    C6   C1    118.37  3.000
 TY4  H7A   C7   H7    106.75  3.000
 TY4  H7A   C7   N8    108.01  3.000
 TY4  H7    C7   N8    109.95  3.000
 TY4  H7A   C7   C6    109.90  3.000
 TY4  H7    C7   C6    108.78  3.000
 TY4  N8    C7   C6    113.25  3.000
 TY4  HN8   N8   C9    118.38  3.000
 TY4  HN8   N8   C7    116.93  3.000
 TY4  C9    N8   C7    121.99  3.000
 TY4  C11   C9   O10   121.59  3.000
 TY4  O10   C9   N8    123.41  3.000
 TY4  C11   C9   N8    114.98  3.000
 TY4  C16   C11  C12   117.95  3.000
 TY4  C12   C11  C9    120.13  3.000
 TY4  C16   C11  C9    121.84  3.000
 TY4  H12   C12  C13   118.86  3.000
 TY4  H12   C12  C11   119.71  3.000
 TY4  C13   C12  C11   121.43  3.000
 TY4  H13   C13  C14   120.56  3.000
 TY4  H13   C13  C12   119.82  3.000
 TY4  C14   C13  C12   119.62  3.000
 TY4  H14   C14  C15   119.40  3.000
 TY4  H14   C14  C13   120.55  3.000
 TY4  C15   C14  C13   120.04  3.000
 TY4  H15   C15  C16   119.98  3.000
 TY4  H15   C15  C14   120.18  3.000
 TY4  C16   C15  C14   119.84  3.000
 TY4  CL17  C16  C15   117.42  3.000
 TY4  CL17  C16  C11   121.43  3.000
 TY4  C15   C16  C11   121.10  3.000
 TY4  H18B  C18  H18A  107.58  3.000
 TY4  H18B  C18  H18   107.51  3.000
 TY4  H18A  C18  H18   107.91  3.000
 TY4  H18B  C18  C2    111.08  3.000
 TY4  H18A  C18  C2    110.64  3.000
 TY4  H18   C18  C2    111.94  3.000
 TY4  C21   O20  C1    117.39  3.000
 TY4  C23   C21  O22   126.09  3.000
 TY4  C23   C21  O20   111.59  3.000
 TY4  O22   C21  O20   122.31  3.000
 TY4  C28   C23  C24   117.66  3.000
 TY4  C28   C23  C21   122.41  3.000
 TY4  C24   C23  C21   119.89  3.000
 TY4  H24   C24  C25   118.04  3.000
 TY4  H24   C24  C23   119.92  3.000
 TY4  C25   C24  C23   122.04  3.000
 TY4  H25   C25  C26   121.03  3.000
 TY4  H25   C25  C24   120.30  3.000
 TY4  C26   C25  C24   118.67  3.000
 TY4  CL30  C26  C27   119.00  3.000
 TY4  CL30  C26  C25   119.77  3.000
 TY4  C27   C26  C25   121.23  3.000
 TY4  H27   C27  C28   120.09  3.000
 TY4  H27   C27  C26   120.58  3.000
 TY4  C28   C27  C26   119.34  3.000
 TY4  CL29  C28  C27   115.77  3.000
 TY4  CL29  C28  C23   123.18  3.000
 TY4  C27   C28  C23   121.05  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
 TY4  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 TY4  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 TY4  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 TY4  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 TY4  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 TY4  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 TY4  CONST_07  C14   C15  C16  C11     0.00   0.0  0
 TY4  CONST_08  C14   C13  C12  C11     0.00   0.0  0
 TY4  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 TY4  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 TY4  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 TY4  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 TY4  CONST_13  C26   C25  C24  C23     0.00   0.0  0
 TY4  CONST_14  C26   C27  C28  C23     0.00   0.0  0
 TY4  CONST_15  C27   C28  C23  C24     0.00   0.0  0
 TY4  CONST_16  C27   C26  C25  C24     0.00   0.0  0
 TY4  CONST_17  C28   C23  C24  C25     0.00   0.0  0
 TY4  CONST_18  C28   C27  C26  C25     0.00   0.0  0
 TY4  CONST_19  C7    C6   C1   C2    180.00   0.0  0
 TY4  CONST_20  BR19  C4   C3   C2    180.00   0.0  0
 TY4  CONST_21  O20   C1   C2   C3    180.00   0.0  0
 TY4  CONST_22  C18   C2   C3   C4    180.00   0.0  0
 TY4  CONST_23  C7    C6   C5   C4    180.00   0.0  0
 TY4  CONST_24  O20   C1   C6   C5    180.00   0.0  0
 TY4  CONST_25  C18   C2   C1   C6    180.00   0.0  0
 TY4  CONST_26  BR19  C4   C5   C6    180.00   0.0  0
 TY4  CONST_27  C15   C16  C11  C9    180.00   0.0  0
 TY4  CONST_28  C13   C12  C11  C9    180.00   0.0  0
 TY4  CONST_29  CL17  C16  C11  C12   180.00   0.0  0
 TY4  CONST_30  CL17  C16  C15  C14   180.00   0.0  0
 TY4  CONST_31  C25   C24  C23  C21   180.00   0.0  0
 TY4  CONST_32  C27   C28  C23  C21   180.00   0.0  0
 TY4  CONST_33  CL29  C28  C23  C24   180.00   0.0  0
 TY4  CONST_34  CL30  C26  C25  C24   180.00   0.0  0
 TY4  CONST_35  CL29  C28  C27  C26   180.00   0.0  0
 TY4  CONST_36  CL30  C26  C27  C28   180.00   0.0  0
 TY4  CONST_37  H5    C5   C6   C1    180.00   0.0  0
 TY4  CONST_38  H3    C3   C2   C1    180.00   0.0  0
 TY4  CONST_39  H15   C15  C16  C11   180.00   0.0  0
 TY4  CONST_40  H13   C13  C12  C11   180.00   0.0  0
 TY4  CONST_41  H14   C14  C13  C12   180.00   0.0  0
 TY4  CONST_42  H12   C12  C13  C14   180.00   0.0  0
 TY4  CONST_43  H25   C25  C24  C23   180.00   0.0  0
 TY4  CONST_44  H27   C27  C28  C23   180.00   0.0  0
 TY4  CONST_45  H24   C24  C25  C26   180.00   0.0  0
 TY4  CONST_46  C11   C9   N8   C7    180.00   0.0  0
 TY4  CONST_47  HN8   N8   C9   C11     0.00   0.0  0
 TY4  CONST_48  O10   C9   N8   C7      0.00   0.0  0
 TY4  Var_01    N8    C7   C6   C1     65.66  30.0  2
 TY4  Var_02    C23   C21  O20  C1    170.39  30.0  3
 TY4  Var_03    C16   C11  C9   N8    139.08  30.0  3
 TY4  Var_04    C24   C23  C21  O20    -8.49  30.0  2
 TY4  Var_05    H18   C18  C2   C1     42.71  30.0  2
 TY4  Var_06    C9    N8   C7   C6   -143.02  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
 TY4  plan-1  C1    0.020
 TY4  plan-1  C2    0.020
 TY4  plan-1  C3    0.020
 TY4  plan-1  C4    0.020
 TY4  plan-1  C5    0.020
 TY4  plan-1  C6    0.020
 TY4  plan-1  C7    0.020
 TY4  plan-1  C18   0.020
 TY4  plan-1  BR19  0.020
 TY4  plan-1  O20   0.020
 TY4  plan-1  H3    0.020
 TY4  plan-1  H5    0.020
 TY4  plan-2  C9    0.020
 TY4  plan-2  C11   0.020
 TY4  plan-2  C12   0.020
 TY4  plan-2  C13   0.020
 TY4  plan-2  C14   0.020
 TY4  plan-2  C15   0.020
 TY4  plan-2  C16   0.020
 TY4  plan-2  CL17  0.020
 TY4  plan-2  H12   0.020
 TY4  plan-2  H13   0.020
 TY4  plan-2  H14   0.020
 TY4  plan-2  H15   0.020
 TY4  plan-3  C21   0.020
 TY4  plan-3  C23   0.020
 TY4  plan-3  C24   0.020
 TY4  plan-3  C25   0.020
 TY4  plan-3  C26   0.020
 TY4  plan-3  C27   0.020
 TY4  plan-3  C28   0.020
 TY4  plan-3  CL29  0.020
 TY4  plan-3  CL30  0.020
 TY4  plan-3  H24   0.020
 TY4  plan-3  H25   0.020
 TY4  plan-3  H27   0.020
 TY4  plan-4  C7    0.020
 TY4  plan-4  N8    0.020
 TY4  plan-4  C9    0.020
 TY4  plan-4  O10   0.020
 TY4  plan-4  C11   0.020
 TY4  plan-4  HN8   0.020
 TY4  plan-5  O20   0.020
 TY4  plan-5  C21   0.020
 TY4  plan-5  O22   0.020
 TY4  plan-5  C23   0.020

