# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 17:21:47 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: N-hydroxy-7-sulfanylheptanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCCCS
#
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
 UZS  UZS  N-hydroxy-7-sulfanylheptanamide  ligand  26  11  .  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_UZS
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
 UZS  O10  O  OH1   0  -0.544  15.5193  -7.5167   9.6950
 UZS  C02  C  CH2   0  -0.551  10.8494  -3.1879  12.7787
 UZS  C03  C  CH2   0  -0.423   9.6541  -4.1028  12.5535
 UZS  C04  C  CH2   0  -0.421   9.9081  -5.1707  11.4904
 UZS  C05  C  CH2   0  -0.422  11.0263  -6.1471  11.8360
 UZS  C06  C  CH2   0  -0.425  11.1465  -7.2599  10.8018
 UZS  C07  C  CH2   0  -0.572  12.2223  -8.3097  11.1059
 UZS  C08  C  C     0   0.500  13.6215  -7.7392  11.0616
 UZS  N09  N  NH1   0  -0.366  14.2119  -7.8703   9.8531
 UZS  O11  O  O     0  -0.470  14.1444  -7.1583  11.9964
 UZS  S01  S  S2    0  -0.259  10.3791  -1.8762  13.9588
 UZS  H1   H  HOH1  0   0.473  15.5139  -6.6314   9.3089
 UZS  H2   H  HCH2  0   0.267  11.6946  -3.7399  13.1882
 UZS  H3   H  HCH2  0   0.259  11.1640  -2.7329  11.8386
 UZS  H4   H  HCH2  0   0.236   8.7925  -3.5011  12.2522
 UZS  H5   H  HCH2  0   0.228   9.3817  -4.5836  13.4978
 UZS  H6   H  HCH2  0   0.216  10.1306  -4.6842  10.5349
 UZS  H7   H  HCH2  0   0.226   8.9782  -5.7261  11.3365
 UZS  H8   H  HCH2  0   0.212  10.8395  -6.5842  12.8228
 UZS  H9   H  HCH2  0   0.227  11.9740  -5.6104  11.9156
 UZS  H10  H  HCH2  0   0.226  11.3333  -6.8276   9.8142
 UZS  H11  H  HCH2  0   0.235  10.1892  -7.7827  10.7292
 UZS  H12  H  HCH2  0   0.258  12.1213  -9.1334  10.3955
 UZS  H13  H  HCH2  0   0.260  12.0645  -8.7253  12.1029
 UZS  H14  H  HNH1  0   0.412  13.8714  -8.5191   9.1582
 UZS  H15  H  HSH1  0   0.219  11.5742  -1.2848  14.0640

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
 UZS  O10  N09  single  1.364  0.020  1.364
 UZS  N09  C08  single  1.351  0.020  1.351
 UZS  C08  O11  double  1.219  0.020  1.219
 UZS  C08  C07  single  1.512  0.020  1.512
 UZS  C06  C07  single  1.534  0.020  1.534
 UZS  C06  C05  single  1.524  0.020  1.524
 UZS  C04  C05  single  1.524  0.020  1.524
 UZS  C04  C03  single  1.528  0.020  1.528
 UZS  C03  C02  single  1.522  0.020  1.522
 UZS  C02  S01  single  1.826  0.020  1.826
 UZS  O10  H1   single  0.850  0.020  0.980
 UZS  C02  H2   single  0.970  0.020  1.090
 UZS  C02  H3   single  0.970  0.020  1.090
 UZS  C03  H4   single  0.970  0.020  1.090
 UZS  C03  H5   single  0.970  0.020  1.090
 UZS  C04  H6   single  0.970  0.020  1.090
 UZS  C04  H7   single  0.970  0.020  1.090
 UZS  C05  H8   single  0.970  0.020  1.090
 UZS  C05  H9   single  0.970  0.020  1.090
 UZS  C06  H10  single  0.970  0.020  1.090
 UZS  C06  H11  single  0.970  0.020  1.090
 UZS  C07  H12  single  0.970  0.020  1.090
 UZS  C07  H13  single  0.970  0.020  1.090
 UZS  N09  H14  single  0.890  0.020  1.040
 UZS  S01  H15  single  1.200  0.020  1.300

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
 UZS  H1   O10  N09  106.19  3.000
 UZS  H3   C02  H2   108.16  3.000
 UZS  H3   C02  S01  109.37  3.000
 UZS  H2   C02  S01  108.72  3.000
 UZS  H3   C02  C03  110.47  3.000
 UZS  H2   C02  C03  111.12  3.000
 UZS  S01  C02  C03  108.97  3.000
 UZS  H5   C03  H4   106.47  3.000
 UZS  H5   C03  C04  109.56  3.000
 UZS  H4   C03  C04  108.90  3.000
 UZS  H5   C03  C02  109.39  3.000
 UZS  H4   C03  C02  109.20  3.000
 UZS  C04  C03  C02  113.11  3.000
 UZS  H7   C04  H6   105.99  3.000
 UZS  H7   C04  C05  109.28  3.000
 UZS  H6   C04  C05  109.47  3.000
 UZS  H7   C04  C03  108.14  3.000
 UZS  H6   C04  C03  109.29  3.000
 UZS  C05  C04  C03  114.32  3.000
 UZS  H9   C05  H8   106.17  3.000
 UZS  H9   C05  C06  109.87  3.000
 UZS  H8   C05  C06  109.48  3.000
 UZS  H9   C05  C04  109.78  3.000
 UZS  H8   C05  C04  109.56  3.000
 UZS  C06  C05  C04  111.83  3.000
 UZS  H11  C06  H10  106.17  3.000
 UZS  H11  C06  C07  107.46  3.000
 UZS  H10  C06  C07  109.25  3.000
 UZS  H11  C06  C05  108.98  3.000
 UZS  H10  C06  C05  109.73  3.000
 UZS  C07  C06  C05  114.87  3.000
 UZS  H13  C07  H12  107.07  3.000
 UZS  H13  C07  C08  107.71  3.000
 UZS  H12  C07  C08  110.55  3.000
 UZS  H13  C07  C06  109.90  3.000
 UZS  H12  C07  C06  108.80  3.000
 UZS  C08  C07  C06  112.65  3.000
 UZS  O11  C08  N09  123.01  3.000
 UZS  O11  C08  C07  123.69  3.000
 UZS  N09  C08  C07  113.20  3.000
 UZS  H14  N09  C08  122.03  3.000
 UZS  H14  N09  O10  114.21  3.000
 UZS  C08  N09  O10  119.83  3.000
 UZS  H15  S01  C02   97.95  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
 UZS  CONST_01  O11  C08  N09  O10     0.00   0.0  0
 UZS  CONST_02  C07  C08  N09  O10   180.00   0.0  0
 UZS  Var_01    C05  C04  C03  C02    62.56  30.0  1
 UZS  Var_02    C06  C05  C04  C03   174.78  30.0  3
 UZS  Var_03    C07  C06  C05  C04  -178.09  30.0  1
 UZS  Var_04    S01  C02  C03  C04   175.25  30.0  3
 UZS  Var_05    C08  C07  C06  C05   -65.69  30.0  3
 UZS  Var_06    N09  C08  C07  C06   -92.96  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
 UZS  plan-1  O10  0.020
 UZS  plan-1  C07  0.020
 UZS  plan-1  C08  0.020
 UZS  plan-1  N09  0.020
 UZS  plan-1  O11  0.020
 UZS  plan-1  H14  0.020

