# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:01:46 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: N-hydroxy-6-sulfanylhexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCCS
#
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
 UZY  UZY  N-hydroxy-6-sulfanylhexanamide  ligand  23  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UZY
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
 UZY  C02  C  C     0   0.516  12.8732  -7.5994  11.0765
 UZY  C05  C  CH2   0  -0.568  12.1260  -7.9860  12.3240
 UZY  C06  C  CH2   0  -0.425  10.8120  -7.2232  12.5100
 UZY  C07  C  CH2   0  -0.417  10.9567  -5.7360  12.8116
 UZY  C08  C  CH2   0  -0.429   9.6134  -5.1118  13.1734
 UZY  C09  C  CH2   0  -0.545   9.6544  -3.6068  13.3851
 UZY  N03  N  NH1   0  -0.345  12.9015  -8.5361  10.1290
 UZY  O01  O  O     0  -0.518  13.4192  -6.5111  10.8959
 UZY  O04  O  OH1   0  -0.555  13.5391  -8.3083   8.9389
 UZY  S10  S  S2    0  -0.272  10.7428  -3.1953  14.7952
 UZY  H1   H  HCH2  0   0.262  11.9142  -9.0573  12.3168
 UZY  H2   H  HCH2  0   0.265  12.7859  -7.8030  13.1760
 UZY  H3   H  HCH2  0   0.230  10.1789  -7.3631  11.6287
 UZY  H4   H  HCH2  0   0.237  10.2817  -7.7002  13.3389
 UZY  H5   H  HCH2  0   0.219  11.6684  -5.6057  13.6331
 UZY  H6   H  HCH2  0   0.227  11.3785  -5.2093  11.9529
 UZY  H7   H  HCH2  0   0.241   8.8996  -5.3035  12.3663
 UZY  H8   H  HCH2  0   0.229   9.2051  -5.5971  14.0650
 UZY  H9   H  HCH2  0   0.260  10.0195  -3.1042  12.4886
 UZY  H10  H  HCH2  0   0.274   8.6537  -3.2331  13.5994
 UZY  H11  H  HNH1  0   0.427  12.5078  -9.4602  10.1996
 UZY  H12  H  HOH1  0   0.468  13.9058  -7.4146   9.0417
 UZY  H13  H  HSH1  0   0.221  10.4449  -1.8939  14.8720

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
 UZY  O04  N03  single  1.369  0.020  1.369
 UZY  N03  C02  single  1.333  0.020  1.333
 UZY  O01  C02  double  1.231  0.020  1.231
 UZY  C02  C05  single  1.505  0.020  1.505
 UZY  C05  C06  single  1.531  0.020  1.531
 UZY  C06  C07  single  1.524  0.020  1.524
 UZY  C07  C08  single  1.525  0.020  1.525
 UZY  C08  C09  single  1.520  0.020  1.520
 UZY  C09  S10  single  1.828  0.020  1.828
 UZY  C05  H1   single  0.970  0.020  1.090
 UZY  C05  H2   single  0.970  0.020  1.090
 UZY  C06  H3   single  0.970  0.020  1.090
 UZY  C06  H4   single  0.970  0.020  1.090
 UZY  C07  H5   single  0.970  0.020  1.090
 UZY  C07  H6   single  0.970  0.020  1.090
 UZY  C08  H7   single  0.970  0.020  1.090
 UZY  C08  H8   single  0.970  0.020  1.090
 UZY  C09  H9   single  0.970  0.020  1.090
 UZY  C09  H10  single  0.970  0.020  1.090
 UZY  N03  H11  single  0.860  0.020  1.020
 UZY  O04  H12  single  0.850  0.020  0.980
 UZY  S10  H13  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
 UZY  O01  C02  N03  120.51  3.000
 UZY  O01  C02  C05  124.69  3.000
 UZY  N03  C02  C05  114.80  3.000
 UZY  H2   C05  H1   106.65  3.000
 UZY  H2   C05  C06  109.88  3.000
 UZY  H1   C05  C06  108.85  3.000
 UZY  H2   C05  C02  107.67  3.000
 UZY  H1   C05  C02  110.06  3.000
 UZY  C06  C05  C02  113.51  3.000
 UZY  H4   C06  H3   105.91  3.000
 UZY  H4   C06  C07  108.77  3.000
 UZY  H3   C06  C07  109.82  3.000
 UZY  H4   C06  C05  106.92  3.000
 UZY  H3   C06  C05  109.58  3.000
 UZY  C07  C06  C05  115.39  3.000
 UZY  H6   C07  H5   106.36  3.000
 UZY  H6   C07  C08  109.23  3.000
 UZY  H5   C07  C08  110.24  3.000
 UZY  H6   C07  C06  110.59  3.000
 UZY  H5   C07  C06  109.05  3.000
 UZY  C08  C07  C06  111.27  3.000
 UZY  H8   C08  H7   106.25  3.000
 UZY  H8   C08  C09  109.61  3.000
 UZY  H7   C08  C09  107.08  3.000
 UZY  H8   C08  C07  109.91  3.000
 UZY  H7   C08  C07  109.14  3.000
 UZY  C09  C08  C07  114.49  3.000
 UZY  H10  C09  H9   108.12  3.000
 UZY  H10  C09  S10  108.54  3.000
 UZY  H9   C09  S10  109.33  3.000
 UZY  H10  C09  C08  110.01  3.000
 UZY  H9   C09  C08  110.53  3.000
 UZY  S10  C09  C08  110.26  3.000
 UZY  H11  N03  O04  113.31  3.000
 UZY  H11  N03  C02  125.94  3.000
 UZY  O04  N03  C02  120.73  3.000
 UZY  H12  O04  N03  103.70  3.000
 UZY  H13  S10  C09   97.51  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
 UZY  CONST_01  O04  N03  C02  C05   180.00   0.0  0
 UZY  CONST_02  O04  N03  C02  O01     0.00   0.0  0
 UZY  CONST_03  H11  N03  C02  C05     0.00   0.0  0
 UZY  Var_01    C07  C06  C05  C02   -68.41  30.0  3
 UZY  Var_02    C08  C07  C06  C05  -171.94  30.0  3
 UZY  Var_03    N03  C02  C05  C06  -110.21  30.0  1
 UZY  Var_04    C09  C08  C07  C06  -175.56  30.0  3
 UZY  Var_05    S10  C09  C08  C07   -62.60  30.0  3

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
 UZY  plan-1  C02  0.020
 UZY  plan-1  C05  0.020
 UZY  plan-1  N03  0.020
 UZY  plan-1  O01  0.020
 UZY  plan-1  O04  0.020
 UZY  plan-1  H11  0.020

