# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:01:41 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccccc1C(=O)Nc2sc(cn2)[N+]([O-])=O
#
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
 NTI  NTI  '2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl acetate'  ligand  30  21  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NTI
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
 NTI  S     S  S2     0   0.301   2.7373  -1.1730   0.8744
 NTI  C1    C  CR6    0  -0.142  -2.1615  -0.6915  -0.1321
 NTI  N1    N  NH1    0  -0.715   0.2193  -0.6426   0.1624
 NTI  C2    C  CR6    0   0.384  -3.3253  -0.0548   0.2966
 NTI  N2    N  N      0  -0.387   1.9445   0.7849  -0.6147
 NTI  C3    C  C      0   0.552  -0.8901   0.0742  -0.2529
 NTI  N3    N  N      1   0.362   5.2623  -0.2234   0.4959
 NTI  O3    O  O      0  -0.415  -3.9484   1.9615  -1.3000
 NTI  C4    C  CR16   0  -0.280  -2.2245  -2.0401  -0.4792
 NTI  O4    O  O      0  -0.389   6.0327   0.5796   0.0213
 NTI  C5    C  CR16   0  -0.308  -4.5210  -0.7430   0.3863
 NTI  O5    O  O     -1  -0.392   5.5801  -1.1645   1.1933
 NTI  C6    C  CR16   0  -0.244  -3.4229  -2.7317  -0.4086
 NTI  C7    C  CR5    0   0.337   1.5187  -0.2444   0.0604
 NTI  C8    C  CR16   0  -0.245  -4.5682  -2.0832   0.0306
 NTI  C9    C  CR5    0  -0.060   3.8876  -0.0658   0.2277
 NTI  C10   C  CR15   0   0.032   3.2853   0.8944  -0.5253
 NTI  C11   C  C      0   0.551  -3.5398   2.2154  -0.2034
 NTI  C12   C  CH3    0  -0.776  -3.2718   3.5710   0.3622
 NTI  HN1   H  HNH1   0   0.447   0.0434  -1.5074   0.6542
 NTI  H4    H  HCR6   0   0.284  -1.3390  -2.5500  -0.8378
 NTI  H5    H  HCR6   0   0.284  -5.4079  -0.2361   0.7431
 NTI  H6    H  HCR6   0   0.275  -3.4606  -3.7740  -0.6932
 NTI  H8    H  HCR6   0   0.278  -5.5055  -2.6193   0.0952
 NTI  H10   H  HCR5   0   0.322   3.7985   1.6979  -1.0336
 NTI  H12   H  HCH3   0   0.278  -2.2132   3.6679   0.6046
 NTI  H12A  H  HCH3   0   0.267  -3.5455   4.3398  -0.3545
 NTI  H12B  H  HCH3   0   0.278  -3.8342   3.7216   1.2837
 NTI  O1    O  O2     0  -0.485  -3.2656   1.2528   0.7095
 NTI  O2    O  O      0  -0.394  -0.8306   1.2037  -0.6706

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
 NTI  S    C7    aromatic  1.735  0.020  1.735
 NTI  S    C9    aromatic  1.723  0.020  1.723
 NTI  C1   C2    aromatic  1.394  0.020  1.394
 NTI  C1   C3    single    1.489  0.020  1.489
 NTI  C1   C4    aromatic  1.394  0.020  1.394
 NTI  N1   C3    single    1.385  0.020  1.385
 NTI  N1   C7    single    1.363  0.020  1.363
 NTI  O1   C2    single    1.373  0.020  1.373
 NTI  O1   C11   single    1.355  0.020  1.355
 NTI  C2   C5    aromatic  1.383  0.020  1.383
 NTI  N2   C7    aromatic  1.303  0.020  1.303
 NTI  N2   C10   aromatic  1.348  0.020  1.348
 NTI  O2   C3    double    1.206  0.020  1.206
 NTI  N3   O4    double    1.210  0.020  1.210
 NTI  N3   O5    single    1.214  0.020  1.214
 NTI  N3   C9    single    1.409  0.020  1.409
 NTI  O3   C11   double    1.198  0.020  1.198
 NTI  C4   C6    aromatic  1.385  0.020  1.385
 NTI  C5   C8    aromatic  1.387  0.020  1.387
 NTI  C6   C8    aromatic  1.387  0.020  1.387
 NTI  C9   C10   aromatic  1.361  0.020  1.361
 NTI  C11  C12   single    1.493  0.020  1.493
 NTI  N1   HN1   single    0.860  0.020  1.020
 NTI  C4   H4    single    0.930  0.020  1.080
 NTI  C5   H5    single    0.930  0.020  1.080
 NTI  C6   H6    single    0.930  0.020  1.080
 NTI  C8   H8    single    0.930  0.020  1.080
 NTI  C10  H10   single    0.930  0.020  1.080
 NTI  C12  H12   single    0.970  0.020  1.090
 NTI  C12  H12A  single    0.970  0.020  1.090
 NTI  C12  H12B  single    0.970  0.020  1.090

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
 NTI  C9    S    C7     87.07  3.000
 NTI  C4    C1   C3    121.05  3.000
 NTI  C4    C1   C2    118.73  3.000
 NTI  C3    C1   C2    120.19  3.000
 NTI  HN1   N1   C7    116.91  3.000
 NTI  HN1   N1   C3    116.72  3.000
 NTI  C7    N1   C3    126.17  3.000
 NTI  C5    C2   O1    119.50  3.000
 NTI  C5    C2   C1    120.97  3.000
 NTI  O1    C2   C1    119.42  3.000
 NTI  C10   N2   C7    110.79  3.000
 NTI  O2    C3   N1    123.32  3.000
 NTI  O2    C3   C1    123.50  3.000
 NTI  N1    C3   C1    113.18  3.000
 NTI  C9    N3   O5    116.84  3.000
 NTI  C9    N3   O4    118.18  3.000
 NTI  O5    N3   O4    124.98  3.000
 NTI  H4    C4   C6    119.28  3.000
 NTI  H4    C4   C1    120.07  3.000
 NTI  C6    C4   C1    120.62  3.000
 NTI  H5    C5   C8    120.61  3.000
 NTI  H5    C5   C2    119.81  3.000
 NTI  C8    C5   C2    119.58  3.000
 NTI  H6    C6   C8    120.34  3.000
 NTI  H6    C6   C4    119.86  3.000
 NTI  C8    C6   C4    119.79  3.000
 NTI  N2    C7   N1    125.55  3.000
 NTI  N2    C7   S     115.88  3.000
 NTI  N1    C7   S     118.57  3.000
 NTI  H8    C8   C6    120.17  3.000
 NTI  H8    C8   C5    119.53  3.000
 NTI  C6    C8   C5    120.30  3.000
 NTI  C10   C9   N3    128.02  3.000
 NTI  C10   C9   S     111.45  3.000
 NTI  N3    C9   S     120.53  3.000
 NTI  H10   C10  C9    125.08  3.000
 NTI  H10   C10  N2    120.11  3.000
 NTI  C9    C10  N2    114.81  3.000
 NTI  C12   C11  O3    126.91  3.000
 NTI  C12   C11  O1    110.71  3.000
 NTI  O3    C11  O1    122.38  3.000
 NTI  H12B  C12  H12A  109.27  3.000
 NTI  H12B  C12  H12   107.50  3.000
 NTI  H12A  C12  H12   109.18  3.000
 NTI  H12B  C12  C11   110.68  3.000
 NTI  H12A  C12  C11   110.34  3.000
 NTI  H12   C12  C11   109.82  3.000
 NTI  C11   O1   C2    117.74  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
 NTI  CONST_01  C10  N2   C7   S     0.00   0.0  0
 NTI  CONST_02  N2   C10  C9   S     0.00   0.0  0
 NTI  CONST_03  C8   C5   C2   C1    0.00   0.0  0
 NTI  CONST_04  C8   C6   C4   C1    0.00   0.0  0
 NTI  CONST_05  C6   C4   C1   C2    0.00   0.0  0
 NTI  CONST_06  C6   C8   C5   C2    0.00   0.0  0
 NTI  CONST_07  C9   S    C7   N2    0.00   0.0  0
 NTI  CONST_08  C5   C2   C1   C4    0.00   0.0  0
 NTI  CONST_09  C5   C8   C6   C4    0.00   0.0  0
 NTI  CONST_10  C10  C9   S    C7    0.00   0.0  0
 NTI  CONST_11  C9   C10  N2   C7    0.00   0.0  0
 NTI  CONST_12  C9   S    C7   N1  180.00   0.0  0
 NTI  CONST_13  C10  N2   C7   N1  180.00   0.0  0
 NTI  CONST_14  C4   C1   C2   O1  180.00   0.0  0
 NTI  CONST_15  C8   C5   C2   O1  180.00   0.0  0
 NTI  CONST_16  N3   C9   C10  N2  180.00   0.0  0
 NTI  CONST_17  C5   C2   C1   C3  180.00   0.0  0
 NTI  CONST_18  C6   C4   C1   C3  180.00   0.0  0
 NTI  CONST_19  C7   S    C9   N3  180.00   0.0  0
 NTI  CONST_20  H10  C10  C9   S   180.00   0.0  0
 NTI  CONST_21  H5   C5   C2   C1  180.00   0.0  0
 NTI  CONST_22  H6   C6   C4   C1  180.00   0.0  0
 NTI  CONST_23  H4   C4   C1   C2  180.00   0.0  0
 NTI  CONST_24  H8   C8   C5   C2  180.00   0.0  0
 NTI  CONST_25  C7   N1   C3   C1  180.00   0.0  0
 NTI  CONST_26  C3   N1   C7   S   180.00   0.0  0
 NTI  CONST_27  O4   N3   C9   S   180.00   0.0  0
 NTI  CONST_28  O5   N3   C9   S     0.00   0.0  0
 NTI  CONST_29  C3   N1   C7   N2    0.00   0.0  0
 NTI  CONST_30  C10  C9   N3   O4    0.00   0.0  0
 NTI  CONST_31  C10  C9   N3   O5  180.00   0.0  0
 NTI  CONST_32  HN1  N1   C7   S     0.00   0.0  0
 NTI  CONST_33  C7   N1   C3   O2    0.00   0.0  0
 NTI  Var_01    C2   C1   C3   N1  140.73  30.0  2
 NTI  Var_02    O3   C11  O1   C2    7.21  30.0  3
 NTI  Var_03    H12  C12  C11  O1   62.74  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
 NTI  plan-1  S    0.020
 NTI  plan-1  N1   0.020
 NTI  plan-1  N2   0.020
 NTI  plan-1  N3   0.020
 NTI  plan-1  C7   0.020
 NTI  plan-1  C9   0.020
 NTI  plan-1  C10  0.020
 NTI  plan-1  H10  0.020
 NTI  plan-2  O3   0.020
 NTI  plan-2  C11  0.020
 NTI  plan-2  C12  0.020
 NTI  plan-2  O1   0.020
 NTI  plan-3  C1   0.020
 NTI  plan-3  C2   0.020
 NTI  plan-3  C3   0.020
 NTI  plan-3  C4   0.020
 NTI  plan-3  C5   0.020
 NTI  plan-3  C6   0.020
 NTI  plan-3  C8   0.020
 NTI  plan-3  H4   0.020
 NTI  plan-3  H5   0.020
 NTI  plan-3  H6   0.020
 NTI  plan-3  H8   0.020
 NTI  plan-3  O1   0.020
 NTI  plan-4  C1   0.020
 NTI  plan-4  N1   0.020
 NTI  plan-4  C3   0.020
 NTI  plan-4  C7   0.020
 NTI  plan-4  HN1  0.020
 NTI  plan-4  O2   0.020
 NTI  plan-5  N3   0.020
 NTI  plan-5  O4   0.020
 NTI  plan-5  O5   0.020
 NTI  plan-5  C9   0.020

