# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 11:49:58 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)N[S](=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NO
#
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
 XBM  XBM  N-[(3,5-dichlorophenyl)sulfonyl]-L-phenylalanyl-N-hydroxy-L-valinamide  ligand  54  31  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XBM
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
 XBM  C01   C   CH1   0  -0.215  -15.6508  13.8147  -38.2870
 XBM  C02   C   C     0   0.608  -15.7550  13.7853  -36.7608
 XBM  N01   N   NH1   0  -0.634  -16.3154  14.8762  -36.2180
 XBM  O01   O   O     0  -0.481  -15.3082  12.8462  -36.1228
 XBM  C03   C   CH1   0  -0.224  -16.3754  15.1325  -34.8033
 XBM  C04   C   C     0   0.527  -17.8094  15.5119  -34.4361
 XBM  O02   O   O     0  -0.456  -18.6159  15.9125  -35.2528
 XBM  N02   N   NH1   0  -0.372  -18.0602  15.4144  -33.1179
 XBM  O03   O   OH1   0  -0.537  -19.3273  15.6059  -32.6547
 XBM  C05   C   CH1   0  -0.228  -15.3718  16.2210  -34.3570
 XBM  C06   C   CH3   0  -0.660  -13.9432  15.7959  -34.6766
 XBM  C07   C   CH3   0  -0.672  -15.6723  17.5908  -34.9564
 XBM  C08   C   CH2   0  -0.536  -16.0446  12.4708  -38.8983
 XBM  C09   C   CR6   0   0.144  -16.0536  12.5215  -40.3996
 XBM  C10   C   CR16  0  -0.305  -17.1987  12.9261  -41.0827
 XBM  C11   C   CR16  0  -0.234  -17.2126  12.9982  -42.4682
 XBM  C12   C   CR16  0  -0.265  -16.0739  12.6724  -43.1924
 XBM  C13   C   CR16  0  -0.227  -14.9264  12.2721  -42.5229
 XBM  C14   C   CR16  0  -0.307  -14.9187  12.1957  -41.1370
 XBM  N03   N   NC1   0  -0.748  -14.2748  14.1534  -38.6108
 XBM  S01   S   S     0   1.403  -13.7759  15.6060  -39.1440
 XBM  O04   O   OS    0  -0.642  -14.7492  16.5886  -38.6981
 XBM  O05   O   OS    0  -0.639  -12.3745  15.7380  -38.7923
 XBM  C15   C   CR6   0  -0.181  -13.8582  15.5441  -40.9224
 XBM  C16   C   CR16  0  -0.195  -12.7464  15.1053  -41.6247
 XBM  C17   C   CR6   0  -0.029  -12.8341  15.0387  -43.0043
 XBM  C18   C   CR16  0  -0.152  -13.9867  15.4045  -43.6792
 XBM  CL01  CL  CL    0  -0.098  -11.4792  14.4682  -43.9095
 XBM  C19   C   CR6   0  -0.015  -15.0760  15.8335  -42.9391
 XBM  C20   C   CR16  0  -0.185  -15.0341  15.9100  -41.5572
 XBM  CL02  CL  CL    0  -0.094  -16.5231  16.2776  -43.7644
 XBM  H1    H   HCH1  0   0.302  -16.3059  14.5849  -38.6989
 XBM  H2    H   HNH1  0   0.404  -16.6808  15.5869  -36.8325
 XBM  H3    H   HCH1  0   0.293  -16.1091  14.2044  -34.2923
 XBM  H4    H   HNH1  0   0.418  -17.4527  14.9103  -32.4868
 XBM  H5    H   HOH1  0   0.477  -19.3606  16.5165  -32.3332
 XBM  H6    H   HCH1  0   0.241  -15.4639  16.2957  -33.2690
 XBM  H7    H   HCH3  0   0.231  -13.7065  14.8200  -34.2512
 XBM  H8    H   HCH3  0   0.221  -13.7702  15.7475  -35.7530
 XBM  H9    H   HCH3  0   0.238  -13.2371  16.5186  -34.2664
 XBM  H10   H   HCH3  0   0.239  -14.9480  18.3202  -34.5926
 XBM  H11   H   HCH3  0   0.222  -15.5951  17.5794  -36.0453
 XBM  H12   H   HCH3  0   0.236  -16.6630  17.9620  -34.6915
 XBM  H13   H   HCH2  0   0.274  -17.0384  12.2124  -38.5262
 XBM  H14   H   HCH2  0   0.267  -15.3625  11.6963  -38.5412
 XBM  H15   H   HCR6  0   0.244  -18.0914  13.1817  -40.5228
 XBM  H16   H   HCR6  0   0.249  -18.1117  13.3111  -42.9831
 XBM  H17   H   HCR6  0   0.251  -16.0793  12.7350  -44.2730
 XBM  H18   H   HCR6  0   0.249  -14.0323  12.0223  -43.0799
 XBM  H19   H   HCR6  0   0.246  -14.0201  11.8719  -40.6248
 XBM  H20   H   HNC1  0   0.431  -13.5813  13.4154  -38.6152
 XBM  H21   H   HCR6  0   0.305  -11.8346  14.8208  -41.1187
 XBM  H22   H   HCR6  0   0.309  -14.0390  15.3472  -44.7576
 XBM  H23   H   HCR6  0   0.305  -15.8944  16.2563  -41.0018

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
 XBM  CL02  C19  single    1.724  0.020  1.724
 XBM  CL01  C17  single    1.726  0.020  1.726
 XBM  C18   C19  aromatic  1.385  0.020  1.385
 XBM  C18   C17  aromatic  1.385  0.020  1.385
 XBM  C19   C20  aromatic  1.385  0.020  1.385
 XBM  C17   C16  aromatic  1.384  0.020  1.384
 XBM  C12   C13  aromatic  1.388  0.020  1.388
 XBM  C12   C11  aromatic  1.388  0.020  1.388
 XBM  C13   C14  aromatic  1.388  0.020  1.388
 XBM  C20   C15  aromatic  1.385  0.020  1.385
 XBM  C16   C15  aromatic  1.386  0.020  1.386
 XBM  C11   C10  aromatic  1.387  0.020  1.387
 XBM  C14   C09  aromatic  1.392  0.020  1.392
 XBM  C15   S01  single    1.781  0.020  1.781
 XBM  C10   C09  aromatic  1.393  0.020  1.393
 XBM  C09   C08  single    1.502  0.020  1.502
 XBM  S01   O05  double    1.451  0.020  1.451
 XBM  S01   O04  double    1.453  0.020  1.453
 XBM  S01   N03  single    1.626  0.020  1.626
 XBM  C08   C01  single    1.528  0.020  1.528
 XBM  N03   C01  single    1.454  0.020  1.454
 XBM  C01   C02  single    1.530  0.020  1.530
 XBM  C02   N01  single    1.341  0.020  1.341
 XBM  C02   O01  double    1.220  0.020  1.220
 XBM  N01   C03  single    1.439  0.020  1.439
 XBM  C07   C05  single    1.525  0.020  1.525
 XBM  O02   C04  double    1.216  0.020  1.216
 XBM  C03   C05  single    1.546  0.020  1.546
 XBM  C03   C04  single    1.528  0.020  1.528
 XBM  C06   C05  single    1.524  0.020  1.524
 XBM  C04   N02  single    1.345  0.020  1.345
 XBM  N02   O03  single    1.363  0.020  1.363
 XBM  C01   H1   single    0.970  0.020  1.090
 XBM  N01   H2   single    0.860  0.020  1.020
 XBM  C03   H3   single    0.970  0.020  1.090
 XBM  N02   H4   single    0.890  0.020  1.040
 XBM  O03   H5   single    0.850  0.020  0.980
 XBM  C05   H6   single    0.970  0.020  1.090
 XBM  C06   H7   single    0.970  0.020  1.090
 XBM  C06   H8   single    0.970  0.020  1.090
 XBM  C06   H9   single    0.970  0.020  1.090
 XBM  C07   H10  single    0.970  0.020  1.090
 XBM  C07   H11  single    0.970  0.020  1.090
 XBM  C07   H12  single    0.970  0.020  1.090
 XBM  C08   H13  single    0.970  0.020  1.090
 XBM  C08   H14  single    0.970  0.020  1.090
 XBM  C10   H15  single    0.930  0.020  1.080
 XBM  C11   H16  single    0.930  0.020  1.080
 XBM  C12   H17  single    0.930  0.020  1.080
 XBM  C13   H18  single    0.930  0.020  1.080
 XBM  C14   H19  single    0.930  0.020  1.080
 XBM  N03   H20  single    0.860  0.020  1.020
 XBM  C16   H21  single    0.930  0.020  1.080
 XBM  C18   H22  single    0.930  0.020  1.080
 XBM  C20   H23  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
 XBM  H1    C01  N03  108.64  3.000
 XBM  H1    C01  C08  108.35  3.000
 XBM  N03   C01  C08  111.09  3.000
 XBM  H1    C01  C02  110.42  3.000
 XBM  N03   C01  C02  106.93  3.000
 XBM  C08   C01  C02  111.38  3.000
 XBM  O01   C02  N01  124.58  3.000
 XBM  O01   C02  C01  120.76  3.000
 XBM  N01   C02  C01  114.62  3.000
 XBM  H2    N01  C03  117.30  3.000
 XBM  H2    N01  C02  118.57  3.000
 XBM  C03   N01  C02  124.07  3.000
 XBM  H3    C03  C05  107.74  3.000
 XBM  H3    C03  C04  109.10  3.000
 XBM  C05   C03  C04  111.40  3.000
 XBM  H3    C03  N01  107.36  3.000
 XBM  C04   C03  N01  108.64  3.000
 XBM  C05   C03  N01  112.46  3.000
 XBM  N02   C04  O02  123.95  3.000
 XBM  N02   C04  C03  113.11  3.000
 XBM  O02   C04  C03  122.88  3.000
 XBM  H4    N02  O03  114.63  3.000
 XBM  H4    N02  C04  122.40  3.000
 XBM  O03   N02  C04  119.76  3.000
 XBM  H5    O03  N02  106.12  3.000
 XBM  H6    C05  C07  108.23  3.000
 XBM  H6    C05  C06  107.84  3.000
 XBM  C07   C05  C06  110.65  3.000
 XBM  H6    C05  C03  106.28  3.000
 XBM  C06   C05  C03  110.57  3.000
 XBM  C07   C05  C03  113.01  3.000
 XBM  H9    C06  H8   107.32  3.000
 XBM  H9    C06  H7   107.81  3.000
 XBM  H8    C06  H7   108.10  3.000
 XBM  H9    C06  C05  110.07  3.000
 XBM  H8    C06  C05  111.58  3.000
 XBM  H7    C06  C05  111.79  3.000
 XBM  H12   C07  H11  108.06  3.000
 XBM  H12   C07  H10  107.13  3.000
 XBM  H11   C07  H10  107.03  3.000
 XBM  H12   C07  C05  112.90  3.000
 XBM  H11   C07  C05  111.64  3.000
 XBM  H10   C07  C05  109.80  3.000
 XBM  H14   C08  H13  106.81  3.000
 XBM  H14   C08  C09  110.76  3.000
 XBM  H13   C08  C09  110.06  3.000
 XBM  H14   C08  C01  109.39  3.000
 XBM  H13   C08  C01  107.83  3.000
 XBM  C09   C08  C01  111.82  3.000
 XBM  C14   C09  C10  118.57  3.000
 XBM  C10   C09  C08  120.31  3.000
 XBM  C14   C09  C08  121.10  3.000
 XBM  H15   C10  C11  119.68  3.000
 XBM  H15   C10  C09  119.47  3.000
 XBM  C11   C10  C09  120.85  3.000
 XBM  H16   C11  C12  120.07  3.000
 XBM  H16   C11  C10  119.89  3.000
 XBM  C12   C11  C10  120.03  3.000
 XBM  H17   C12  C13  120.16  3.000
 XBM  H17   C12  C11  120.21  3.000
 XBM  C13   C12  C11  119.63  3.000
 XBM  H18   C13  C14  119.76  3.000
 XBM  H18   C13  C12  120.09  3.000
 XBM  C14   C13  C12  120.15  3.000
 XBM  H19   C14  C13  119.53  3.000
 XBM  H19   C14  C09  119.70  3.000
 XBM  C13   C14  C09  120.76  3.000
 XBM  H20   N03  S01  116.07  3.000
 XBM  H20   N03  C01  118.65  3.000
 XBM  S01   N03  C01  124.87  3.000
 XBM  C15   S01  O05  106.84  3.000
 XBM  O05   S01  O04  120.73  3.000
 XBM  C15   S01  O04  107.39  3.000
 XBM  O04   S01  N03  107.34  3.000
 XBM  O05   S01  N03  107.35  3.000
 XBM  C15   S01  N03  106.39  3.000
 XBM  C20   C15  C16  122.15  3.000
 XBM  C16   C15  S01  118.67  3.000
 XBM  C20   C15  S01  119.17  3.000
 XBM  H21   C16  C17  120.49  3.000
 XBM  H21   C16  C15  121.51  3.000
 XBM  C17   C16  C15  118.00  3.000
 XBM  CL01  C17  C18  119.01  3.000
 XBM  C18   C17  C16  121.72  3.000
 XBM  CL01  C17  C16  119.26  3.000
 XBM  H22   C18  C19  120.76  3.000
 XBM  H22   C18  C17  120.82  3.000
 XBM  C19   C18  C17  118.42  3.000
 XBM  CL02  C19  C20  119.27  3.000
 XBM  C20   C19  C18  121.78  3.000
 XBM  CL02  C19  C18  118.95  3.000
 XBM  H23   C20  C19  120.42  3.000
 XBM  H23   C20  C15  121.64  3.000
 XBM  C19   C20  C15  117.93  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
 XBM  CONST_01  C12   C13  C14  C09     0.00   0.0  0
 XBM  CONST_02  C12   C11  C10  C09     0.00   0.0  0
 XBM  CONST_03  C13   C12  C11  C10     0.00   0.0  0
 XBM  CONST_04  C13   C14  C09  C10     0.00   0.0  0
 XBM  CONST_05  C14   C13  C12  C11     0.00   0.0  0
 XBM  CONST_06  C14   C09  C10  C11     0.00   0.0  0
 XBM  CONST_07  C18   C19  C20  C15     0.00   0.0  0
 XBM  CONST_08  C18   C17  C16  C15     0.00   0.0  0
 XBM  CONST_09  C19   C18  C17  C16     0.00   0.0  0
 XBM  CONST_10  C19   C20  C15  C16     0.00   0.0  0
 XBM  CONST_11  C20   C19  C18  C17     0.00   0.0  0
 XBM  CONST_12  C20   C15  C16  C17     0.00   0.0  0
 XBM  CONST_13  C13   C14  C09  C08   180.00   0.0  0
 XBM  CONST_14  C11   C10  C09  C08   180.00   0.0  0
 XBM  CONST_15  C19   C20  C15  S01   180.00   0.0  0
 XBM  CONST_16  C17   C16  C15  S01   180.00   0.0  0
 XBM  CONST_17  CL02  C19  C20  C15   180.00   0.0  0
 XBM  CONST_18  CL01  C17  C16  C15   180.00   0.0  0
 XBM  CONST_19  CL02  C19  C18  C17   180.00   0.0  0
 XBM  CONST_20  C19   C18  C17  CL01  180.00   0.0  0
 XBM  CONST_21  H18   C13  C14  C09   180.00   0.0  0
 XBM  CONST_22  H16   C11  C10  C09   180.00   0.0  0
 XBM  CONST_23  H17   C12  C11  C10   180.00   0.0  0
 XBM  CONST_24  H19   C14  C09  C10   180.00   0.0  0
 XBM  CONST_25  H15   C10  C11  C12   180.00   0.0  0
 XBM  CONST_26  H22   C18  C17  C16   180.00   0.0  0
 XBM  CONST_27  H23   C20  C15  C16   180.00   0.0  0
 XBM  CONST_28  H21   C16  C17  C18   180.00   0.0  0
 XBM  CONST_29  C03   N01  C02  C01   180.00   0.0  0
 XBM  CONST_30  C03   N01  C02  O01     0.00   0.0  0
 XBM  CONST_31  O03   N02  C04  C03   180.00   0.0  0
 XBM  CONST_32  O03   N02  C04  O02     0.00   0.0  0
 XBM  CONST_33  H2    N01  C02  C01     0.00   0.0  0
 XBM  Var_01    C14   C09  C08  C01    91.13  30.0  2
 XBM  Var_02    C20   C15  S01  N03    89.19  30.0  3
 XBM  Var_03    C15   S01  N03  C01   -90.67  30.0  2
 XBM  Var_04    H10   C07  C05  C03   178.84  30.0  3
 XBM  Var_05    H7    C06  C05  C03   -54.34  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
 XBM  chir_01  C01  C08  N03  C02  positiv
 XBM  chir_02  C03  N01  C05  C04  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
 XBM  plan-1  C08   0.020
 XBM  plan-1  C09   0.020
 XBM  plan-1  C10   0.020
 XBM  plan-1  C11   0.020
 XBM  plan-1  C12   0.020
 XBM  plan-1  C13   0.020
 XBM  plan-1  C14   0.020
 XBM  plan-1  H15   0.020
 XBM  plan-1  H16   0.020
 XBM  plan-1  H17   0.020
 XBM  plan-1  H18   0.020
 XBM  plan-1  H19   0.020
 XBM  plan-2  S01   0.020
 XBM  plan-2  C15   0.020
 XBM  plan-2  C16   0.020
 XBM  plan-2  C17   0.020
 XBM  plan-2  C18   0.020
 XBM  plan-2  CL01  0.020
 XBM  plan-2  C19   0.020
 XBM  plan-2  C20   0.020
 XBM  plan-2  CL02  0.020
 XBM  plan-2  H21   0.020
 XBM  plan-2  H22   0.020
 XBM  plan-2  H23   0.020
 XBM  plan-3  C01   0.020
 XBM  plan-3  C02   0.020
 XBM  plan-3  N01   0.020
 XBM  plan-3  O01   0.020
 XBM  plan-3  C03   0.020
 XBM  plan-3  H2    0.020
 XBM  plan-4  C03   0.020
 XBM  plan-4  C04   0.020
 XBM  plan-4  O02   0.020
 XBM  plan-4  N02   0.020
 XBM  plan-4  O03   0.020
 XBM  plan-4  H4    0.020

