# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 05:00:48 2021
#   Inital geometry file: a 50 line input string
#   Ligand name: N-hydroxy-5-sulfanylpentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCCCS
#
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
 UZV  UZV  N-hydroxy-5-sulfanylpentanamide  ligand  20  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UZV
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
 UZV  C02  C  C     0   0.446  13.8780  -7.2984  11.1500
 UZV  C05  C  CH2   0  -0.609  12.9525  -7.9655  12.1426
 UZV  C06  C  CH2   0  -0.414  11.4981  -7.5034  11.9899
 UZV  C07  C  CH2   0  -0.435  11.2813  -5.9959  12.0953
 UZV  C08  C  CH2   0  -0.500  11.7611  -5.4217  13.4193
 UZV  N03  N  NH1   0  -0.461  13.8255  -7.8527   9.9211
 UZV  O01  O  O     0  -0.273  14.5581  -6.3208  11.4102
 UZV  O04  O  OH1   0  -0.573  14.6901  -7.4397   8.9516
 UZV  S09  S  S2    0  -0.299  11.3069  -3.6560  13.4984
 UZV  H1   H  HCH2  0   0.250  12.9894  -9.0518  12.0283
 UZV  H2   H  HCH2  0   0.275  13.3250  -7.7418  13.1428
 UZV  H3   H  HCH2  0   0.246  11.1065  -7.8478  11.0297
 UZV  H4   H  HCH2  0   0.237  10.9068  -8.0062  12.7589
 UZV  H5   H  HCH2  0   0.234  11.7798  -5.4790  11.2711
 UZV  H6   H  HCH2  0   0.202  10.2125  -5.7995  11.9768
 UZV  H7   H  HCH2  0   0.277  11.3035  -5.9518  14.2556
 UZV  H8   H  HCH2  0   0.274  12.8425  -5.5099  13.5073
 UZV  H9   H  HNH1  0   0.420  13.4236  -8.7655   9.7624
 UZV  H10  H  HOH1  0   0.473  14.1919  -6.8358   8.3864
 UZV  H11  H  HSH1  0   0.228  11.9383  -3.3542  14.6378

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
 UZV  O04  N03  single  1.363  0.020  1.363
 UZV  N03  C02  single  1.349  0.020  1.349
 UZV  O01  C02  double  1.219  0.020  1.219
 UZV  C02  C05  single  1.512  0.020  1.512
 UZV  C06  C05  single  1.534  0.020  1.534
 UZV  C06  C07  single  1.527  0.020  1.527
 UZV  C07  C08  single  1.521  0.020  1.521
 UZV  S09  C08  single  1.825  0.020  1.825
 UZV  C05  H1   single  0.970  0.020  1.090
 UZV  C05  H2   single  0.970  0.020  1.090
 UZV  C06  H3   single  0.970  0.020  1.090
 UZV  C06  H4   single  0.970  0.020  1.090
 UZV  C07  H5   single  0.970  0.020  1.090
 UZV  C07  H6   single  0.970  0.020  1.090
 UZV  C08  H7   single  0.970  0.020  1.090
 UZV  C08  H8   single  0.970  0.020  1.090
 UZV  N03  H9   single  0.890  0.020  1.040
 UZV  O04  H10  single  0.850  0.020  0.980
 UZV  S09  H11  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
 UZV  O01  C02  N03  123.07  3.000
 UZV  O01  C02  C05  123.72  3.000
 UZV  N03  C02  C05  113.13  3.000
 UZV  H2   C05  H1   106.75  3.000
 UZV  H2   C05  C06  110.70  3.000
 UZV  H1   C05  C06  108.73  3.000
 UZV  H2   C05  C02  107.61  3.000
 UZV  H1   C05  C02  110.44  3.000
 UZV  C06  C05  C02  112.46  3.000
 UZV  H4   C06  H3   106.23  3.000
 UZV  H4   C06  C07  109.20  3.000
 UZV  H3   C06  C07  108.72  3.000
 UZV  H4   C06  C05  107.73  3.000
 UZV  H3   C06  C05  109.42  3.000
 UZV  C07  C06  C05  115.17  3.000
 UZV  H6   C07  H5   106.21  3.000
 UZV  H6   C07  C08  109.57  3.000
 UZV  H5   C07  C08  109.51  3.000
 UZV  H6   C07  C06  107.99  3.000
 UZV  H5   C07  C06  110.49  3.000
 UZV  C08  C07  C06  112.84  3.000
 UZV  H8   C08  H7   108.38  3.000
 UZV  H8   C08  S09  108.80  3.000
 UZV  H7   C08  S09  109.43  3.000
 UZV  H8   C08  C07  110.68  3.000
 UZV  H7   C08  C07  110.59  3.000
 UZV  S09  C08  C07  108.94  3.000
 UZV  H9   N03  O04  114.49  3.000
 UZV  H9   N03  C02  122.00  3.000
 UZV  O04  N03  C02  119.91  3.000
 UZV  H10  O04  N03  106.18  3.000
 UZV  H11  S09  C08   97.92  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
 UZV  CONST_01  O04  N03  C02  C05   180.00   0.0  0
 UZV  CONST_02  O04  N03  C02  O01     0.00   0.0  0
 UZV  Var_01    C07  C06  C05  C02   -56.15  30.0  1
 UZV  Var_02    C08  C07  C06  C05   -58.39  30.0  3
 UZV  Var_03    N03  C02  C05  C06   -79.57  30.0  1
 UZV  Var_04    S09  C08  C07  C06  -174.56  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
 UZV  plan-1  C02  0.020
 UZV  plan-1  C05  0.020
 UZV  plan-1  N03  0.020
 UZV  plan-1  O01  0.020
 UZV  plan-1  O04  0.020
 UZV  plan-1  H9   0.020

