# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:06:47 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: N-(4-nitrophenyl)thioformamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc(NC=S)cc1
#
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
 4NF  4NF  N-(4-nitrophenyl)thioformamide  ligand  18  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4NF
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
 4NF  N2   N  NH1    0  -0.643   2.3954   0.9655   0.1452
 4NF  S2   S  S1     0  -0.267   3.7475  -1.3062   0.7345
 4NF  C4   C  C1     0  -0.126   3.5193   0.2754   0.3650
 4NF  O4   O  O      0  -0.382  -3.4722  -1.2860   0.2528
 4NF  C5   C  CR6    0   0.419   1.0514   0.6066   0.1441
 4NF  C6   C  CR16   0  -0.287   0.5693  -0.6790   0.3973
 4NF  C7   C  CR16   0  -0.257  -0.7922  -0.9209   0.3670
 4NF  C8   C  CR6    0   0.245  -1.6736   0.1112   0.0876
 4NF  C9   C  CR16   0  -0.257  -1.2112   1.3968  -0.1659
 4NF  C10  C  CR16   0  -0.337   0.1442   1.6355  -0.1365
 4NF  N3   N  N      1   0.328  -3.0978  -0.1528   0.0573
 4NF  O3   O  O     -1  -0.382  -3.8435   0.7738  -0.1627
 4NF  H1   H  HNH1   0   0.440   2.5537   1.9427  -0.0605
 4NF  H3   H  H      0   0.301   4.3812   0.9301   0.2668
 4NF  H5   H  HCR6   0   0.302   1.2432  -1.4907   0.6161
 4NF  H6   H  HCR6   0   0.302  -1.1488  -1.9207   0.5664
 4NF  H7   H  HCR6   0   0.304  -1.8887   2.2085  -0.3851
 4NF  H8   H  HCR6   0   0.297   0.5061   2.6360  -0.3373

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
 4NF  O4   N3   double    1.209  0.020  1.209
 4NF  C6   C7   aromatic  1.383  0.020  1.383
 4NF  C6   C5   aromatic  1.396  0.020  1.396
 4NF  C7   C8   aromatic  1.386  0.020  1.386
 4NF  C4   N2   single    1.337  0.020  1.337
 4NF  C4   S2   double    1.640  0.020  1.640
 4NF  N2   C5   single    1.391  0.020  1.391
 4NF  C5   C10  aromatic  1.400  0.020  1.400
 4NF  N3   C8   single    1.449  0.020  1.449
 4NF  N3   O3   single    1.210  0.020  1.210
 4NF  C8   C9   aromatic  1.390  0.020  1.390
 4NF  C10  C9   aromatic  1.377  0.020  1.377
 4NF  N2   H1   single    0.860  0.020  1.020
 4NF  C4   H3   single    0.930  0.020  1.080
 4NF  C6   H5   single    0.930  0.020  1.080
 4NF  C7   H6   single    0.930  0.020  1.080
 4NF  C9   H7   single    0.930  0.020  1.080
 4NF  C10  H8   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
 4NF  H1   N2   C5   113.61  3.000
 4NF  H1   N2   C4   113.62  3.000
 4NF  C5   N2   C4   132.77  3.000
 4NF  H3   C4   S2   119.40  3.000
 4NF  H3   C4   N2   109.93  3.000
 4NF  S2   C4   N2   130.67  3.000
 4NF  C10  C5   C6   119.29  3.000
 4NF  C10  C5   N2   115.89  3.000
 4NF  C6   C5   N2   124.82  3.000
 4NF  H5   C6   C7   119.23  3.000
 4NF  H5   C6   C5   120.96  3.000
 4NF  C7   C6   C5   119.80  3.000
 4NF  H6   C7   C8   121.11  3.000
 4NF  H6   C7   C6   118.87  3.000
 4NF  C8   C7   C6   120.02  3.000
 4NF  N3   C8   C9   119.47  3.000
 4NF  C9   C8   C7   120.94  3.000
 4NF  N3   C8   C7   119.59  3.000
 4NF  H7   C9   C10  119.46  3.000
 4NF  H7   C9   C8   121.58  3.000
 4NF  C10  C9   C8   118.96  3.000
 4NF  H8   C10  C9   119.04  3.000
 4NF  H8   C10  C5   119.97  3.000
 4NF  C9   C10  C5   120.99  3.000
 4NF  O3   N3   C8   118.05  3.000
 4NF  O3   N3   O4   123.81  3.000
 4NF  C8   N3   O4   118.14  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
 4NF  CONST_01  C8   C7   C6   C5     0.00  0.0  0
 4NF  CONST_02  C8   C9   C10  C5     0.00  0.0  0
 4NF  CONST_03  C9   C8   C7   C6     0.00  0.0  0
 4NF  CONST_04  C9   C10  C5   C6     0.00  0.0  0
 4NF  CONST_05  C10  C5   C6   C7     0.00  0.0  0
 4NF  CONST_06  C10  C9   C8   C7     0.00  0.0  0
 4NF  CONST_07  C7   C6   C5   N2   180.00  0.0  0
 4NF  CONST_08  C9   C10  C5   N2   180.00  0.0  0
 4NF  CONST_09  N3   C8   C7   C6   180.00  0.0  0
 4NF  CONST_10  N3   C8   C9   C10  180.00  0.0  0
 4NF  CONST_11  H6   C7   C6   C5   180.00  0.0  0
 4NF  CONST_12  H7   C9   C10  C5   180.00  0.0  0
 4NF  CONST_13  H8   C10  C5   C6   180.00  0.0  0
 4NF  CONST_14  H5   C6   C7   C8   180.00  0.0  0
 4NF  CONST_15  C6   C5   N2   C4     0.00  0.0  0
 4NF  CONST_16  C10  C5   N2   C4   180.00  0.0  0
 4NF  CONST_17  C7   C8   N3   O4     0.00  0.0  0
 4NF  CONST_18  C9   C8   N3   O4   180.00  0.0  0
 4NF  CONST_19  O3   N3   C8   C7   180.00  0.0  0
 4NF  CONST_20  O3   N3   C8   C9     0.00  0.0  0
 4NF  CONST_21  H1   N2   C5   C6   180.00  0.0  0
 4NF  CONST_22  C5   N2   C4   S2     0.00  0.0  0
 4NF  CONST_23  H3   C4   N2   C5   180.00  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
 4NF  plan-1  N2   0.020
 4NF  plan-1  C5   0.020
 4NF  plan-1  C6   0.020
 4NF  plan-1  C7   0.020
 4NF  plan-1  C8   0.020
 4NF  plan-1  C9   0.020
 4NF  plan-1  C10  0.020
 4NF  plan-1  N3   0.020
 4NF  plan-1  H5   0.020
 4NF  plan-1  H6   0.020
 4NF  plan-1  H7   0.020
 4NF  plan-1  H8   0.020
 4NF  plan-2  N2   0.020
 4NF  plan-2  C4   0.020
 4NF  plan-2  C5   0.020
 4NF  plan-2  H1   0.020
 4NF  plan-3  O4   0.020
 4NF  plan-3  C8   0.020
 4NF  plan-3  N3   0.020
 4NF  plan-3  O3   0.020
 4NF  plan-4  N2   0.020
 4NF  plan-4  S2   0.020
 4NF  plan-4  C4   0.020
 4NF  plan-4  H3   0.020

