# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:47:32 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O\N=C/c1sccc1
#
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
 JZ5  JZ5  (NZ)-N-(thiophen-2-ylmethylidene)hydroxylamine  ligand  13  8  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JZ5
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
 JZ5  OAB   O  OH1   0  -0.554   2.2422   0.8550   0.0107
 JZ5  CAC   C  CR15  0  -0.177  -2.4155  -0.5664   0.0237
 JZ5  CAD   C  CR15  0  -0.465  -2.1633   0.7749   0.0412
 JZ5  CAE   C  CR15  0  -0.228  -1.2282  -1.3317   0.0052
 JZ5  NAF   N  N     0  -0.117   2.3712  -0.5009  -0.0063
 JZ5  SAG   S  S2    0   0.253  -0.4906   1.1177   0.0348
 JZ5  CAH   C  C1    0  -0.108   1.2497  -1.1041  -0.0065
 JZ5  CAI   C  CR5   0  -0.212  -0.0897  -0.5631   0.0086
 JZ5  HOAB  H  HOH1  0   0.486   3.1463   1.1888   0.0101
 JZ5  HAD   H  HCR5  0   0.300  -2.8830   1.5791   0.0575
 JZ5  HAE   H  HCR5  0   0.272  -1.2024  -2.4127  -0.0097
 JZ5  HAH   H  H     0   0.279   1.3235  -2.1857  -0.0196
 JZ5  HAC   H  HCR5  0   0.271  -3.4093  -0.9898   0.0238

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
 JZ5  OAB  NAF   single    1.362  0.020  1.362
 JZ5  CAC  CAD   aromatic  1.365  0.020  1.365
 JZ5  CAC  CAE   aromatic  1.413  0.020  1.413
 JZ5  CAD  SAG   aromatic  1.708  0.020  1.708
 JZ5  CAE  CAI   aromatic  1.374  0.020  1.374
 JZ5  NAF  CAH   double    1.273  0.020  1.273
 JZ5  SAG  CAI   aromatic  1.728  0.020  1.728
 JZ5  CAH  CAI   single    1.445  0.020  1.445
 JZ5  OAB  HOAB  single    0.850  0.020  0.980
 JZ5  CAC  HAC   single    0.930  0.020  1.080
 JZ5  CAD  HAD   single    0.930  0.020  1.080
 JZ5  CAE  HAE   single    0.930  0.020  1.080
 JZ5  CAH  HAH   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
 JZ5  HOAB  OAB  NAF  104.83  3.000
 JZ5  HAC   CAC  CAE  124.12  3.000
 JZ5  HAC   CAC  CAD  123.72  3.000
 JZ5  CAE   CAC  CAD  112.16  3.000
 JZ5  HAD   CAD  SAG  120.24  3.000
 JZ5  HAD   CAD  CAC  127.53  3.000
 JZ5  SAG   CAD  CAC  112.23  3.000
 JZ5  HAE   CAE  CAI  122.66  3.000
 JZ5  HAE   CAE  CAC  124.17  3.000
 JZ5  CAI   CAE  CAC  113.17  3.000
 JZ5  CAH   NAF  OAB  112.83  3.000
 JZ5  CAI   SAG  CAD   91.84  3.000
 JZ5  HAH   CAH  CAI  115.91  3.000
 JZ5  HAH   CAH  NAF  114.36  3.000
 JZ5  CAI   CAH  NAF  129.73  3.000
 JZ5  CAH   CAI  SAG  125.42  3.000
 JZ5  CAH   CAI  CAE  123.98  3.000
 JZ5  SAG   CAI  CAE  110.61  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
 JZ5  CONST_01  CAI  SAG  CAD  CAC    0.00   0.0  0
 JZ5  CONST_02  SAG  CAI  CAE  CAC    0.00   0.0  0
 JZ5  CONST_03  CAI  CAE  CAC  CAD    0.00   0.0  0
 JZ5  CONST_04  CAE  CAI  SAG  CAD    0.00   0.0  0
 JZ5  CONST_05  SAG  CAD  CAC  CAE    0.00   0.0  0
 JZ5  CONST_06  CAH  CAI  CAE  CAC  180.00   0.0  0
 JZ5  CONST_07  CAH  CAI  SAG  CAD  180.00   0.0  0
 JZ5  CONST_08  HAE  CAE  CAC  CAD  180.00   0.0  0
 JZ5  CONST_09  HAD  CAD  CAC  CAE  180.00   0.0  0
 JZ5  CONST_10  HAC  CAC  CAD  SAG  180.00   0.0  0
 JZ5  Var_01    NAF  CAH  CAI  CAE  179.93  30.0  2
 JZ5  Var_02    CAI  CAH  NAF  OAB   -0.01   0.0  2

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
 JZ5  plan-1  CAC  0.020
 JZ5  plan-1  CAD  0.020
 JZ5  plan-1  CAE  0.020
 JZ5  plan-1  SAG  0.020
 JZ5  plan-1  CAH  0.020
 JZ5  plan-1  CAI  0.020
 JZ5  plan-1  HAD  0.020
 JZ5  plan-1  HAE  0.020
 JZ5  plan-1  HAC  0.020
 JZ5  plan-2  OAB  0.020
 JZ5  plan-2  NAF  0.020
 JZ5  plan-2  CAH  0.020
 JZ5  plan-2  CAI  0.020
 JZ5  plan-2  HAH  0.020

