# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:03:57 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: N-(biphenyl-4-ylsulfonyl)-D-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](N[S](=O)(=O)c1ccc(cc1)c2ccccc2)C(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
 BDL  BDL  N-(biphenyl-4-ylsulfonyl)-D-leucine  ligand  44  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BDL
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
 BDL  O4    O  O      0  -0.598  -5.1217   0.0838   0.2105
 BDL  C15   C  C      0   0.436  -4.3047  -0.6668   0.7778
 BDL  O3    O  OC    -1  -0.604  -4.5089  -1.4134   1.7509
 BDL  C17   C  CH1    0  -0.250  -2.8824  -0.7234   0.1688
 BDL  C16   C  CH2    0  -0.397  -2.7125  -1.9989  -0.6575
 BDL  C14   C  CH1    0  -0.235  -1.3026  -2.2330  -1.2014
 BDL  C18   C  CH3    0  -0.655  -0.3054  -2.5493  -0.0923
 BDL  C13   C  CH3    0  -0.651  -1.3164  -3.3485  -2.2417
 BDL  N1    N  NC1    0  -0.713  -2.6309   0.4377  -0.6910
 BDL  S1    S  S      0   1.363  -1.9337   1.7583  -0.0006
 BDL  O1    O  OS     0  -0.672  -2.0577   2.8361  -0.9747
 BDL  O2    O  OS     0  -0.658  -2.3910   2.0118   1.3621
 BDL  C7    C  CR6    0  -0.214  -0.2410   1.2527   0.0909
 BDL  C5    C  CR16   0  -0.195   0.4707   1.0858  -1.0903
 BDL  C3    C  CR16   0  -0.303   1.7941   0.6940  -1.0326
 BDL  C6    C  CR16   0  -0.221   0.3611   1.0423   1.3207
 BDL  C4    C  CR16   0  -0.298   1.6898   0.6494   1.3650
 BDL  C1    C  CR6    0   0.106   2.4248   0.4680   0.1945
 BDL  C2    C  CR6    0   0.087   3.8392   0.0503   0.2455
 BDL  C9    C  CR16   0  -0.306   4.6870   0.5209   1.2496
 BDL  C12   C  CR16   0  -0.240   6.0183   0.1344   1.2907
 BDL  C11   C  CR16   0  -0.262   6.5247  -0.7317   0.3304
 BDL  C10   C  CR16   0  -0.239   5.6897  -1.2085  -0.6716
 BDL  C8    C  CR16   0  -0.307   4.3590  -0.8202  -0.7140
 BDL  H17   H  HCH1   0   0.245  -2.1542  -0.7329   0.9854
 BDL  H16   H  HCH2   0   0.224  -3.0096  -2.8507  -0.0385
 BDL  H16A  H  HCH2   0   0.221  -3.4218  -1.9639  -1.4927
 BDL  H14   H  HCH1   0   0.228  -0.9751  -1.3135  -1.6965
 BDL  H18   H  HCH3   0   0.211  -0.5631  -3.4855   0.4097
 BDL  H18A  H  HCH3   0   0.223   0.7038  -2.6548  -0.4940
 BDL  H18B  H  HCH3   0   0.227  -0.2652  -1.7654   0.6649
 BDL  H13   H  HCH3   0   0.222  -1.9808  -3.1084  -3.0738
 BDL  H13A  H  HCH3   0   0.223  -0.3194  -3.5190  -2.6520
 BDL  H13B  H  HCH3   0   0.211  -1.6588  -4.2903  -1.8057
 BDL  HN1   H  HNC1   0   0.394  -3.5097   0.7192  -1.1291
 BDL  H5    H  HCR6   0   0.284   0.0047   1.2603  -2.0510
 BDL  H3    H  HCR6   0   0.268   2.3483   0.5853  -1.9556
 BDL  H6    H  HCR6   0   0.282  -0.1928   1.1681   2.2407
 BDL  H4    H  HCR6   0   0.267   2.1472   0.4616   2.3276
 BDL  H9    H  HCR6   0   0.258   4.3116   1.2118   1.9945
 BDL  H12   H  HCR6   0   0.260   6.6628   0.5180   2.0708
 BDL  H11   H  HCR6   0   0.260   7.5635  -1.0330   0.3630
 BDL  H10   H  HCR6   0   0.260   6.0735  -1.8887  -1.4208
 BDL  H8    H  HCR6   0   0.257   3.7159  -1.2161  -1.4902

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
 BDL  O4   C15   deloc     1.246  0.020  1.246
 BDL  C15  O3    deloc     1.243  0.020  1.243
 BDL  C15  C17   single    1.548  0.020  1.548
 BDL  C17  C16   single    1.529  0.020  1.529
 BDL  C17  N1    single    1.466  0.020  1.466
 BDL  C16  C14   single    1.529  0.020  1.529
 BDL  C14  C18   single    1.525  0.020  1.525
 BDL  C14  C13   single    1.525  0.020  1.525
 BDL  N1   S1    single    1.645  0.020  1.645
 BDL  S1   O1    double    1.458  0.020  1.458
 BDL  S1   O2    double    1.460  0.020  1.460
 BDL  S1   C7    single    1.769  0.020  1.769
 BDL  C7   C5    aromatic  1.389  0.020  1.389
 BDL  C7   C6    aromatic  1.385  0.020  1.385
 BDL  C5   C3    aromatic  1.381  0.020  1.381
 BDL  C3   C1    aromatic  1.398  0.020  1.398
 BDL  C6   C4    aromatic  1.386  0.020  1.386
 BDL  C4   C1    aromatic  1.394  0.020  1.394
 BDL  C1   C2    single    1.476  0.020  1.476
 BDL  C2   C9    aromatic  1.396  0.020  1.396
 BDL  C2   C8    aromatic  1.396  0.020  1.396
 BDL  C9   C12   aromatic  1.387  0.020  1.387
 BDL  C12  C11   aromatic  1.389  0.020  1.389
 BDL  C11  C10   aromatic  1.389  0.020  1.389
 BDL  C10  C8    aromatic  1.387  0.020  1.387
 BDL  C17  H17   single    0.970  0.020  1.090
 BDL  C16  H16   single    0.970  0.020  1.090
 BDL  C16  H16A  single    0.970  0.020  1.090
 BDL  C14  H14   single    0.970  0.020  1.090
 BDL  C18  H18   single    0.970  0.020  1.090
 BDL  C18  H18A  single    0.970  0.020  1.090
 BDL  C18  H18B  single    0.970  0.020  1.090
 BDL  C13  H13   single    0.970  0.020  1.090
 BDL  C13  H13A  single    0.970  0.020  1.090
 BDL  C13  H13B  single    0.970  0.020  1.090
 BDL  N1   HN1   single    0.890  0.020  1.040
 BDL  C5   H5    single    0.930  0.020  1.080
 BDL  C3   H3    single    0.930  0.020  1.080
 BDL  C6   H6    single    0.930  0.020  1.080
 BDL  C4   H4    single    0.930  0.020  1.080
 BDL  C9   H9    single    0.930  0.020  1.080
 BDL  C12  H12   single    0.930  0.020  1.080
 BDL  C11  H11   single    0.930  0.020  1.080
 BDL  C10  H10   single    0.930  0.020  1.080
 BDL  C8   H8    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
 BDL  C17   C15  O3    115.90  3.000
 BDL  C17   C15  O4    116.44  3.000
 BDL  O3    C15  O4    127.61  3.000
 BDL  H17   C17  N1    109.29  3.000
 BDL  H17   C17  C16   108.78  3.000
 BDL  N1    C17  C16   108.94  3.000
 BDL  H17   C17  C15   108.55  3.000
 BDL  N1    C17  C15   111.06  3.000
 BDL  C16   C17  C15   110.19  3.000
 BDL  H16A  C16  H16   106.27  3.000
 BDL  H16A  C16  C14   109.29  3.000
 BDL  H16   C16  C14   109.41  3.000
 BDL  H16A  C16  C17   108.25  3.000
 BDL  H16   C16  C17   108.28  3.000
 BDL  C14   C16  C17   114.98  3.000
 BDL  H14   C14  C13   107.97  3.000
 BDL  H14   C14  C18   107.92  3.000
 BDL  C13   C14  C18   110.51  3.000
 BDL  H14   C14  C16   107.95  3.000
 BDL  C13   C14  C16   110.25  3.000
 BDL  C18   C14  C16   112.09  3.000
 BDL  H18B  C18  H18A  106.92  3.000
 BDL  H18B  C18  H18   107.79  3.000
 BDL  H18A  C18  H18   107.71  3.000
 BDL  H18B  C18  C14   112.34  3.000
 BDL  H18A  C18  C14   110.92  3.000
 BDL  H18   C18  C14   110.95  3.000
 BDL  H13B  C13  H13A  107.55  3.000
 BDL  H13B  C13  H13   107.64  3.000
 BDL  H13A  C13  H13   107.68  3.000
 BDL  H13B  C13  C14   111.16  3.000
 BDL  H13A  C13  C14   111.24  3.000
 BDL  H13   C13  C14   111.38  3.000
 BDL  HN1   N1   S1    108.86  3.000
 BDL  HN1   N1   C17   108.79  3.000
 BDL  S1    N1   C17   117.53  3.000
 BDL  C7    S1   O2    107.53  3.000
 BDL  C7    S1   O1    109.10  3.000
 BDL  O2    S1   O1    117.95  3.000
 BDL  C7    S1   N1    101.41  3.000
 BDL  O2    S1   N1    113.48  3.000
 BDL  O1    S1   N1    106.08  3.000
 BDL  C6    C7   C5    120.93  3.000
 BDL  C6    C7   S1    120.35  3.000
 BDL  C5    C7   S1    118.72  3.000
 BDL  H5    C5   C3    119.70  3.000
 BDL  H5    C5   C7    121.00  3.000
 BDL  C3    C5   C7    119.30  3.000
 BDL  H3    C3   C1    120.09  3.000
 BDL  H3    C3   C5    118.92  3.000
 BDL  C1    C3   C5    120.98  3.000
 BDL  H6    C6   C4    119.79  3.000
 BDL  H6    C6   C7    121.00  3.000
 BDL  C4    C6   C7    119.21  3.000
 BDL  H4    C4   C1    120.10  3.000
 BDL  H4    C4   C6    118.87  3.000
 BDL  C1    C4   C6    121.02  3.000
 BDL  C2    C1   C4    120.87  3.000
 BDL  C2    C1   C3    120.56  3.000
 BDL  C4    C1   C3    118.56  3.000
 BDL  C8    C2   C9    118.59  3.000
 BDL  C8    C2   C1    120.64  3.000
 BDL  C9    C2   C1    120.77  3.000
 BDL  H9    C9   C12   119.34  3.000
 BDL  H9    C9   C2    119.96  3.000
 BDL  C12   C9   C2    120.69  3.000
 BDL  H12   C12  C11   120.15  3.000
 BDL  H12   C12  C9    119.62  3.000
 BDL  C11   C12  C9    120.22  3.000
 BDL  H11   C11  C10   120.22  3.000
 BDL  H11   C11  C12   120.19  3.000
 BDL  C10   C11  C12   119.59  3.000
 BDL  H10   C10  C8    119.67  3.000
 BDL  H10   C10  C11   120.14  3.000
 BDL  C8    C10  C11   120.19  3.000
 BDL  H8    C8   C10   119.30  3.000
 BDL  H8    C8   C2    119.96  3.000
 BDL  C10   C8   C2    120.72  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
 BDL  CONST_01  C1   C3   C5   C7     0.00   0.0  0
 BDL  CONST_02  C1   C4   C6   C7     0.00   0.0  0
 BDL  CONST_03  C4   C6   C7   C5     0.00   0.0  0
 BDL  CONST_04  C4   C1   C3   C5     0.00   0.0  0
 BDL  CONST_05  C2   C1   C3   C5   180.00   0.0  0
 BDL  CONST_06  C6   C7   C5   C3     0.00   0.0  0
 BDL  CONST_07  C6   C4   C1   C3     0.00   0.0  0
 BDL  CONST_10  C2   C1   C4   C6   180.00   0.0  0
 BDL  CONST_13  C12  C9   C2   C1   180.00   0.0  0
 BDL  CONST_14  C10  C8   C2   C1   180.00   0.0  0
 BDL  CONST_15  C11  C12  C9   C2     0.00   0.0  0
 BDL  CONST_16  C11  C10  C8   C2     0.00   0.0  0
 BDL  CONST_17  C10  C8   C2   C9     0.00   0.0  0
 BDL  CONST_18  C10  C11  C12  C9     0.00   0.0  0
 BDL  CONST_19  C8   C2   C9   C12    0.00   0.0  0
 BDL  CONST_20  C8   C10  C11  C12    0.00   0.0  0
 BDL  CONST_21  C3   C5   C7   S1   180.00   0.0  0
 BDL  CONST_22  C4   C6   C7   S1   180.00   0.0  0
 BDL  CONST_23  H3   C3   C5   C7   180.00   0.0  0
 BDL  CONST_24  H4   C4   C6   C7   180.00   0.0  0
 BDL  CONST_25  H6   C6   C7   C5   180.00   0.0  0
 BDL  CONST_26  H5   C5   C7   C6   180.00   0.0  0
 BDL  CONST_27  H9   C9   C2   C1     0.00   0.0  0
 BDL  CONST_28  H8   C8   C2   C1     0.00   0.0  0
 BDL  CONST_29  H12  C12  C9   C2   180.00   0.0  0
 BDL  CONST_30  H10  C10  C8   C2   180.00   0.0  0
 BDL  CONST_31  H11  C11  C12  C9   180.00   0.0  0
 BDL  Var_01    C5   C7   S1   N1    67.34  30.0  2
 BDL  Var_02    C7   S1   N1   C17   77.79  30.0  3
 BDL  Var_03    C18  C14  C16  C17   68.62  30.0  3
 BDL  Var_04    H18  C18  C14  C16   63.66  30.0  3
 BDL  Var_05    H13  C13  C14  C16   59.00  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BDL  chir_01  C17  C15  C16  N1  negativ

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
 BDL  plan-1  S1   0.020
 BDL  plan-1  C7   0.020
 BDL  plan-1  C5   0.020
 BDL  plan-1  C3   0.020
 BDL  plan-1  C6   0.020
 BDL  plan-1  C4   0.020
 BDL  plan-1  C1   0.020
 BDL  plan-1  C2   0.020
 BDL  plan-1  H5   0.020
 BDL  plan-1  H3   0.020
 BDL  plan-1  H6   0.020
 BDL  plan-1  H4   0.020
 BDL  plan-2  C1   0.020
 BDL  plan-2  C2   0.020
 BDL  plan-2  C9   0.020
 BDL  plan-2  C12  0.020
 BDL  plan-2  C11  0.020
 BDL  plan-2  C10  0.020
 BDL  plan-2  C8   0.020
 BDL  plan-2  H9   0.020
 BDL  plan-2  H12  0.020
 BDL  plan-2  H11  0.020
 BDL  plan-2  H10  0.020
 BDL  plan-2  H8   0.020
 BDL  plan-3  O4   0.020
 BDL  plan-3  C15  0.020
 BDL  plan-3  O3   0.020
 BDL  plan-3  C17  0.020

