# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 01:55:54 2022
#   Inital geometry file: a 33 line input string
#   Ligand name: 5-nitro-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=[N](=O)c1scnc1
#
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
 U88  U88  '5-nitro-1,3-thiazole     '  ligand  10  8  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U88
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
 U88  C02   C  CR15   0  -0.182  12.1749  -23.2079  -19.6726
 U88  C04   C  CR15   0   0.010  14.0319  -24.3074  -20.0137
 U88  C05   C  CR5    0  -0.058  13.5171  -25.0324  -18.9810
 U88  N03   N  N      0  -0.341  13.2536  -23.2697  -20.3964
 U88  N06   N  N      1   0.365  14.0910  -26.1707  -18.3544
 U88  O07   O  O     -1  -0.375  15.1553  -26.5641  -18.7673
 U88  O08   O  O      0  -0.377  13.4673  -26.6684  -17.4438
 U88  S09   S  S2     0   0.312  12.0108  -24.4051  -18.4633
 U88  H1    H  HCR5   0   0.326  11.4089  -22.4556  -19.8049
 U88  H041  H  HCR5   0   0.319  14.9706  -24.5047  -20.5113

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
 U88  N03  C04   aromatic  1.352  0.020  1.352
 U88  N03  C02   aromatic  1.300  0.020  1.300
 U88  C04  C05   aromatic  1.363  0.020  1.363
 U88  C02  S09   aromatic  1.710  0.020  1.710
 U88  C05  S09   aromatic  1.712  0.020  1.712
 U88  C05  N06   single    1.421  0.020  1.421
 U88  O07  N06   single    1.207  0.020  1.207
 U88  N06  O08   double    1.211  0.020  1.211
 U88  C02  H1    single    0.930  0.020  1.080
 U88  C04  H041  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
 U88  H1    C02  S09  120.37  3.000
 U88  H1    C02  N03  123.53  3.000
 U88  S09   C02  N03  116.10  3.000
 U88  H041  C04  N03  120.65  3.000
 U88  H041  C04  C05  125.45  3.000
 U88  N03   C04  C05  113.90  3.000
 U88  S09   C05  N06  121.05  3.000
 U88  N06   C05  C04  127.44  3.000
 U88  S09   C05  C04  111.51  3.000
 U88  C04   N03  C02  110.88  3.000
 U88  O08   N06  O07  125.26  3.000
 U88  O08   N06  C05  116.94  3.000
 U88  O07   N06  C05  117.79  3.000
 U88  C05   S09  C02   87.61  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
 U88  CONST_01  C05   C04  N03  C02    0.00  0.0  0
 U88  CONST_02  C04   C05  S09  C02    0.00  0.0  0
 U88  CONST_03  S09   C02  N03  C04    0.00  0.0  0
 U88  CONST_04  N03   C02  S09  C05    0.00  0.0  0
 U88  CONST_05  S09   C05  C04  N03    0.00  0.0  0
 U88  CONST_06  N06   C05  S09  C02  180.00  0.0  0
 U88  CONST_07  N06   C05  C04  N03  180.00  0.0  0
 U88  CONST_08  H041  C04  N03  C02  180.00  0.0  0
 U88  CONST_09  H1    C02  N03  C04  180.00  0.0  0
 U88  CONST_10  O07   N06  C05  C04    0.00  0.0  0
 U88  CONST_11  O08   N06  C05  C04  180.00  0.0  0
 U88  CONST_12  S09   C05  N06  O07  180.00  0.0  0
 U88  CONST_13  S09   C05  N06  O08    0.00  0.0  0

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
 U88  plan-1  C02   0.020
 U88  plan-1  C04   0.020
 U88  plan-1  C05   0.020
 U88  plan-1  N03   0.020
 U88  plan-1  N06   0.020
 U88  plan-1  S09   0.020
 U88  plan-1  H1    0.020
 U88  plan-1  H041  0.020
 U88  plan-2  C05   0.020
 U88  plan-2  N06   0.020
 U88  plan-2  O07   0.020
 U88  plan-2  O08   0.020

