# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:56:02 2021
#   Inital geometry file: a 141 line input string
#   Ligand name: N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CS[C@H](Cn1nnc2cc(ccc12)C#Cc3ccc(Cn4ccnc4CO)cc3)N(O)C=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
 W8P  W8P  N-hydroxy-N-[(1R)-2-{5-[(4-{[2-(hydroxymethyl)-1H-imidazol-1-yl]methyl}phenyl)ethynyl]-1H-benzotriazol-1-yl}-1-(methylsulfanyl)ethyl]formamide  ligand  55  33  .  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_W8P
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
 W8P  C10  C  CR6   0  -0.125  -10.2360  58.1790  -0.8800
 W8P  C13  C  CR56  0   0.384   -7.5315  58.5897  -0.5898
 W8P  C15  C  CSP   0   0.147  -12.8031  57.6563  -1.1070
 W8P  C17  C  CR16  0  -0.280  -15.1271  58.3361  -1.4871
 W8P  C20  C  CH2   0  -0.400  -18.3653  56.3597  -1.5281
 W8P  C22  C  CR15  0  -0.095  -18.3972  55.8702  -3.9756
 W8P  C26  C  CH2   0  -0.254  -19.5158  53.4904  -1.4721
 W8P  C28  C  CR16  0  -0.277  -15.9644  55.7120  -1.1354
 W8P  S02  S  S2    0   0.029   -2.7531  57.3169  -1.0541
 W8P  C03  C  CH1   0  -0.260   -4.2545  58.2161  -1.5537
 W8P  C04  C  CH2   0  -0.314   -5.0287  58.5472  -0.2769
 W8P  N05  N  NR5   0  -0.393   -6.3002  59.1508  -0.5838
 W8P  N06  N  N     0  -0.052   -6.3605  60.3939  -1.0588
 W8P  N07  N  N     0  -0.309   -7.5633  60.6872  -1.3611
 W8P  C08  C  CR56  0   0.141   -8.3497  59.6024  -1.0934
 W8P  C09  C  CR16  0  -0.329   -9.7227  59.4130  -1.2453
 W8P  C11  C  CR16  0  -0.298   -9.3866  57.1615  -0.3647
 W8P  C12  C  CR16  0  -0.297   -8.0350  57.3431  -0.2077
 W8P  C14  C  CSP   0   0.143  -11.6265  57.9085  -1.0066
 W8P  C16  C  CR6   0  -0.122  -14.1861  57.3421  -1.2125
 W8P  C18  C  CR16  0  -0.296  -16.4718  58.0133  -1.5842
 W8P  C19  C  CR6   0   0.104  -16.9042  56.7040  -1.4099
 W8P  N21  N  NR5   0  -0.431  -18.6282  55.5121  -2.6776
 W8P  C23  C  CR15  0  -0.223  -18.7807  54.7985  -4.7268
 W8P  N24  N  N     0  -0.459  -19.2333  53.7981  -3.9176
 W8P  C25  C  CR5   0   0.428  -19.1316  54.2524  -2.6917
 W8P  O27  O  OH1   0  -0.660  -18.3499  53.1596  -0.7446
 W8P  C29  C  CR16  0  -0.282  -14.6216  56.0228  -1.0366
 W8P  N30  N  NT    0  -0.144   -5.0529  57.5020  -2.5066
 W8P  O31  O  OH1   0  -0.536   -5.4762  56.2683  -2.1017
 W8P  C32  C  C1    0   0.250   -5.0910  57.7926  -3.8290
 W8P  O33  O  O     0  -0.446   -5.6121  57.0989  -4.6725
 W8P  H1   H  HCR6  0   0.263  -14.8045  59.3595  -1.6258
 W8P  H2   H  HCH2  0   0.289  -18.9617  57.2684  -1.6178
 W8P  H3   H  HCH2  0   0.294  -18.7077  55.8437  -0.6329
 W8P  H4   H  HCR5  0   0.291  -17.9910  56.8314  -4.2439
 W8P  H5   H  HCH2  0   0.229  -20.2123  54.0787  -0.8629
 W8P  H6   H  HCH2  0   0.236  -20.0579  52.6001  -1.8068
 W8P  H7   H  HCR6  0   0.267  -16.2885  54.6889  -0.9929
 W8P  H8   H  HCH3  0   0.292   -0.8471  56.9357  -2.3934
 W8P  H9   H  HCH3  0   0.270   -2.2933  56.8953  -3.4007
 W8P  H10  H  HCH3  0   0.275   -1.6160  58.4566  -2.8669
 W8P  H11  H  HCH1  0   0.319   -3.9538  59.1495  -2.0343
 W8P  H12  H  HCH2  0   0.299   -5.2124  57.6577   0.3246
 W8P  H13  H  HCH2  0   0.320   -4.4422  59.2365   0.3279
 W8P  H14  H  HCR6  0   0.282  -10.3598  60.1960  -1.6332
 W8P  H15  H  HCR6  0   0.277   -9.8277  56.2155  -0.0817
 W8P  H16  H  HCR6  0   0.303   -7.4165  56.5606   0.2110
 W8P  H17  H  HCR6  0   0.264  -17.1911  58.7949  -1.7965
 W8P  H18  H  HCR5  0   0.250  -18.7523  54.6972  -5.8007
 W8P  H19  H  HOH1  0   0.463  -18.6202  52.8232   0.1156
 W8P  H20  H  HCR6  0   0.262  -13.9006  55.2455  -0.8203
 W8P  H21  H  HOH1  0   0.484   -6.4437  56.2862  -2.1226
 W8P  H22  H  H     0   0.210   -4.6242  58.7655  -4.0382
 W8P  C01  C  CH3   0  -0.779   -1.8018  57.4221  -2.5847

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
 W8P  O33  C32  double    1.210  0.020  1.210
 W8P  C23  C22  aromatic  1.364  0.020  1.364
 W8P  C23  N24  aromatic  1.364  0.020  1.364
 W8P  C22  N21  aromatic  1.366  0.020  1.366
 W8P  C32  N30  single    1.355  0.020  1.355
 W8P  N24  C25  aromatic  1.311  0.020  1.311
 W8P  N21  C25  aromatic  1.357  0.020  1.357
 W8P  N21  C20  single    1.452  0.020  1.452
 W8P  C01  S02  single    1.805  0.020  1.805
 W8P  C25  C26  single    1.489  0.020  1.489
 W8P  N30  O31  single    1.366  0.020  1.366
 W8P  N30  C03  single    1.434  0.020  1.434
 W8P  C28  C29  aromatic  1.382  0.020  1.382
 W8P  C28  C19  aromatic  1.394  0.020  1.394
 W8P  C20  C19  single    1.506  0.020  1.506
 W8P  C29  C16  aromatic  1.400  0.020  1.400
 W8P  C03  S02  single    1.820  0.020  1.820
 W8P  C03  C04  single    1.530  0.020  1.530
 W8P  C19  C18  aromatic  1.390  0.020  1.390
 W8P  C26  O27  single    1.414  0.020  1.414
 W8P  C16  C15  single    1.422  0.020  1.422
 W8P  C16  C17  aromatic  1.396  0.020  1.396
 W8P  N07  C08  aromatic  1.366  0.020  1.366
 W8P  N07  N06  aromatic  1.274  0.020  1.274
 W8P  C15  C14  triple    1.208  0.020  1.208
 W8P  C18  C17  aromatic  1.386  0.020  1.386
 W8P  C09  C08  aromatic  1.394  0.020  1.394
 W8P  C09  C10  aromatic  1.386  0.020  1.386
 W8P  C14  C10  single    1.422  0.020  1.422
 W8P  C08  C13  aromatic  1.396  0.020  1.396
 W8P  N06  N05  aromatic  1.332  0.020  1.332
 W8P  C10  C11  aromatic  1.422  0.020  1.422
 W8P  C13  N05  aromatic  1.353  0.020  1.353
 W8P  C13  C12  aromatic  1.398  0.020  1.398
 W8P  N05  C04  single    1.441  0.020  1.441
 W8P  C11  C12  aromatic  1.373  0.020  1.373
 W8P  C17  H1   single    0.930  0.020  1.080
 W8P  C20  H2   single    0.970  0.020  1.090
 W8P  C20  H3   single    0.970  0.020  1.090
 W8P  C22  H4   single    0.930  0.020  1.080
 W8P  C26  H5   single    0.970  0.020  1.090
 W8P  C26  H6   single    0.970  0.020  1.090
 W8P  C28  H7   single    0.930  0.020  1.080
 W8P  C01  H8   single    0.970  0.020  1.090
 W8P  C01  H9   single    0.970  0.020  1.090
 W8P  C01  H10  single    0.970  0.020  1.090
 W8P  C03  H11  single    0.970  0.020  1.090
 W8P  C04  H12  single    0.970  0.020  1.090
 W8P  C04  H13  single    0.970  0.020  1.090
 W8P  C09  H14  single    0.930  0.020  1.080
 W8P  C11  H15  single    0.930  0.020  1.080
 W8P  C12  H16  single    0.930  0.020  1.080
 W8P  C18  H17  single    0.930  0.020  1.080
 W8P  C23  H18  single    0.930  0.020  1.080
 W8P  O27  H19  single    0.850  0.020  0.980
 W8P  C29  H20  single    0.930  0.020  1.080
 W8P  O31  H21  single    0.850  0.020  0.980
 W8P  C32  H22  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
 W8P  C14  C10  C11  118.70  3.000
 W8P  C11  C10  C09  120.76  3.000
 W8P  C14  C10  C09  120.54  3.000
 W8P  C12  C13  C08  122.31  3.000
 W8P  C12  C13  N05  134.14  3.000
 W8P  C08  C13  N05  103.54  3.000
 W8P  C16  C15  C14  180.00  3.000
 W8P  H1   C17  C18  120.03  3.000
 W8P  H1   C17  C16  119.85  3.000
 W8P  C18  C17  C16  120.11  3.000
 W8P  H3   C20  H2   106.89  3.000
 W8P  H3   C20  N21  108.50  3.000
 W8P  H2   C20  N21  108.80  3.000
 W8P  H3   C20  C19  110.42  3.000
 W8P  H2   C20  C19  110.28  3.000
 W8P  N21  C20  C19  111.79  3.000
 W8P  H4   C22  C23  132.06  3.000
 W8P  H4   C22  N21  122.29  3.000
 W8P  C23  C22  N21  105.66  3.000
 W8P  H6   C26  H5   106.96  3.000
 W8P  H6   C26  O27  112.05  3.000
 W8P  H5   C26  O27  111.32  3.000
 W8P  H6   C26  C25  107.07  3.000
 W8P  H5   C26  C25  110.15  3.000
 W8P  O27  C26  C25  109.18  3.000
 W8P  H7   C28  C29  119.61  3.000
 W8P  H7   C28  C19  119.78  3.000
 W8P  C29  C28  C19  120.61  3.000
 W8P  C03  S02  C01   99.97  3.000
 W8P  H11  C03  N30  106.65  3.000
 W8P  H11  C03  C04  108.76  3.000
 W8P  N30  C03  C04  112.38  3.000
 W8P  H11  C03  S02  108.42  3.000
 W8P  C04  C03  S02  107.18  3.000
 W8P  N30  C03  S02  113.32  3.000
 W8P  H13  C04  H12  107.53  3.000
 W8P  H13  C04  N05  109.18  3.000
 W8P  H12  C04  N05  108.12  3.000
 W8P  H13  C04  C03  109.16  3.000
 W8P  H12  C04  C03  111.69  3.000
 W8P  N05  C04  C03  111.07  3.000
 W8P  N06  N05  C04  120.46  3.000
 W8P  C04  N05  C13  129.08  3.000
 W8P  N06  N05  C13  110.13  3.000
 W8P  N07  N06  N05  110.01  3.000
 W8P  C08  N07  N06  108.30  3.000
 W8P  C09  C08  N07  130.79  3.000
 W8P  C09  C08  C13  121.19  3.000
 W8P  N07  C08  C13  108.02  3.000
 W8P  H14  C09  C08  121.38  3.000
 W8P  H14  C09  C10  121.41  3.000
 W8P  C08  C09  C10  117.20  3.000
 W8P  H15  C11  C12  119.17  3.000
 W8P  H15  C11  C10  118.49  3.000
 W8P  C12  C11  C10  122.34  3.000
 W8P  H16  C12  C11  120.76  3.000
 W8P  H16  C12  C13  123.03  3.000
 W8P  C11  C12  C13  116.20  3.000
 W8P  C15  C14  C10  180.00  3.000
 W8P  C29  C16  C17  119.07  3.000
 W8P  C17  C16  C15  120.85  3.000
 W8P  C29  C16  C15  120.08  3.000
 W8P  H17  C18  C19  119.85  3.000
 W8P  H17  C18  C17  119.32  3.000
 W8P  C19  C18  C17  120.82  3.000
 W8P  C18  C19  C28  119.04  3.000
 W8P  C18  C19  C20  120.49  3.000
 W8P  C28  C19  C20  120.47  3.000
 W8P  C25  N21  C22  107.23  3.000
 W8P  C25  N21  C20  128.13  3.000
 W8P  C22  N21  C20  124.64  3.000
 W8P  H18  C23  N24  122.03  3.000
 W8P  H18  C23  C22  127.92  3.000
 W8P  N24  C23  C22  110.05  3.000
 W8P  C25  N24  C23  105.95  3.000
 W8P  N24  C25  N21  111.11  3.000
 W8P  N21  C25  C26  124.24  3.000
 W8P  N24  C25  C26  124.65  3.000
 W8P  H19  O27  C26  108.07  3.000
 W8P  H20  C29  C16  119.65  3.000
 W8P  H20  C29  C28  120.01  3.000
 W8P  C16  C29  C28  120.34  3.000
 W8P  C32  N30  O31  118.33  3.000
 W8P  O31  N30  C03  115.18  3.000
 W8P  C32  N30  C03  123.90  3.000
 W8P  H21  O31  N30  106.66  3.000
 W8P  H22  C32  O33  123.89  3.000
 W8P  H22  C32  N30  111.33  3.000
 W8P  O33  C32  N30  124.73  3.000
 W8P  H10  C01  H9   110.04  3.000
 W8P  H10  C01  H8   108.70  3.000
 W8P  H9   C01  H8   108.15  3.000
 W8P  H10  C01  S02  111.42  3.000
 W8P  H9   C01  S02  111.68  3.000
 W8P  H8   C01  S02  106.69  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
 W8P  CONST_01  N07  C08  C09  C10  180.00   0.0  0
 W8P  CONST_02  C13  C08  C09  C10    0.00   0.0  0
 W8P  CONST_03  C13  C12  C11  C10    0.00   0.0  0
 W8P  CONST_04  N06  N07  C08  C13    0.00   0.0  0
 W8P  CONST_05  N07  N06  N05  C13    0.00   0.0  0
 W8P  CONST_06  C28  C29  C16  C17    0.00   0.0  0
 W8P  CONST_07  C28  C19  C18  C17    0.00   0.0  0
 W8P  CONST_08  C25  N24  C23  C22    0.00   0.0  0
 W8P  CONST_09  N24  C25  N21  C22    0.00   0.0  0
 W8P  CONST_10  C08  N07  N06  N05    0.00   0.0  0
 W8P  CONST_11  N07  C08  C13  N05    0.00   0.0  0
 W8P  CONST_12  C09  C08  C13  N05  180.00   0.0  0
 W8P  CONST_13  C11  C12  C13  N05  180.00   0.0  0
 W8P  CONST_14  C09  C08  N07  N06  180.00   0.0  0
 W8P  CONST_15  C08  C13  N05  N06    0.00   0.0  0
 W8P  CONST_16  C12  C13  N05  N06  180.00   0.0  0
 W8P  CONST_17  C12  C13  C08  N07  180.00   0.0  0
 W8P  CONST_18  C11  C10  C09  C08    0.00   0.0  0
 W8P  CONST_19  C11  C12  C13  C08    0.00   0.0  0
 W8P  CONST_20  C12  C13  C08  C09    0.00   0.0  0
 W8P  CONST_21  C12  C11  C10  C09    0.00   0.0  0
 W8P  CONST_22  C19  C28  C29  C16    0.00   0.0  0
 W8P  CONST_23  C19  C18  C17  C16    0.00   0.0  0
 W8P  CONST_24  C29  C28  C19  C18    0.00   0.0  0
 W8P  CONST_25  C29  C16  C17  C18    0.00   0.0  0
 W8P  CONST_26  N24  C23  C22  N21    0.00   0.0  0
 W8P  CONST_27  C23  N24  C25  N21    0.00   0.0  0
 W8P  CONST_28  C25  N21  C22  C23    0.00   0.0  0
 W8P  CONST_29  C28  C29  C16  C15  180.00   0.0  0
 W8P  CONST_30  C18  C17  C16  C15  180.00   0.0  0
 W8P  CONST_31  C20  C19  C18  C17  180.00   0.0  0
 W8P  CONST_32  C23  C22  N21  C20  180.00   0.0  0
 W8P  CONST_33  N24  C25  N21  C20  180.00   0.0  0
 W8P  CONST_34  C29  C28  C19  C20  180.00   0.0  0
 W8P  CONST_35  C26  C25  N21  C22  180.00   0.0  0
 W8P  CONST_36  C23  N24  C25  C26  180.00   0.0  0
 W8P  CONST_37  N07  N06  N05  C04  180.00   0.0  0
 W8P  CONST_38  C08  C13  N05  C04  180.00   0.0  0
 W8P  CONST_39  C12  C13  N05  C04    0.00   0.0  0
 W8P  CONST_40  C14  C10  C09  C08  180.00   0.0  0
 W8P  CONST_41  C14  C10  C11  C12  180.00   0.0  0
 W8P  CONST_42  H16  C12  C11  C10  180.00   0.0  0
 W8P  CONST_43  H14  C09  C08  C13  180.00   0.0  0
 W8P  CONST_44  H15  C11  C12  C13  180.00   0.0  0
 W8P  CONST_45  H20  C29  C16  C17  180.00   0.0  0
 W8P  CONST_46  H17  C18  C19  C28  180.00   0.0  0
 W8P  CONST_47  H7   C28  C29  C16  180.00   0.0  0
 W8P  CONST_48  H1   C17  C18  C19  180.00   0.0  0
 W8P  CONST_49  H18  C23  C22  N21  180.00   0.0  0
 W8P  CONST_50  H4   C22  C23  N24  180.00   0.0  0
 W8P  CONST_51  O33  C32  N30  C03  180.00   0.0  0
 W8P  CONST_52  O33  C32  N30  O31    0.00   0.0  0
 W8P  Var_01    C19  C20  N21  C22  -61.85  30.0  2
 W8P  Var_02    N21  C20  C19  C28  -65.98  30.0  1
 W8P  Var_03    C03  C04  N05  C13  101.18  30.0  2
 W8P  Var_04    O27  C26  C25  N21  -69.06  30.0  2
 W8P  Var_05    H8   C01  S02  C03  178.15  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
 W8P  chir_01  C03  N30  S02  C04  positiv

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
 W8P  plan-1  C20  0.020
 W8P  plan-1  C22  0.020
 W8P  plan-1  C26  0.020
 W8P  plan-1  N21  0.020
 W8P  plan-1  C23  0.020
 W8P  plan-1  N24  0.020
 W8P  plan-1  C25  0.020
 W8P  plan-1  H4   0.020
 W8P  plan-1  H18  0.020
 W8P  plan-2  C15  0.020
 W8P  plan-2  C17  0.020
 W8P  plan-2  C20  0.020
 W8P  plan-2  C28  0.020
 W8P  plan-2  C14  0.020
 W8P  plan-2  C16  0.020
 W8P  plan-2  C18  0.020
 W8P  plan-2  C19  0.020
 W8P  plan-2  C29  0.020
 W8P  plan-2  H1   0.020
 W8P  plan-2  H7   0.020
 W8P  plan-2  H17  0.020
 W8P  plan-2  H20  0.020
 W8P  plan-3  C10  0.020
 W8P  plan-3  C13  0.020
 W8P  plan-3  C15  0.020
 W8P  plan-3  C04  0.020
 W8P  plan-3  N05  0.020
 W8P  plan-3  N06  0.020
 W8P  plan-3  N07  0.020
 W8P  plan-3  C08  0.020
 W8P  plan-3  C09  0.020
 W8P  plan-3  C11  0.020
 W8P  plan-3  C12  0.020
 W8P  plan-3  C14  0.020
 W8P  plan-3  H14  0.020
 W8P  plan-3  H15  0.020
 W8P  plan-3  H16  0.020
 W8P  plan-4  C03  0.020
 W8P  plan-4  N30  0.020
 W8P  plan-4  O31  0.020
 W8P  plan-4  C32  0.020
 W8P  plan-4  O33  0.020
 W8P  plan-4  H22  0.020

