# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 02:16:25 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(/NCc1sc(Cl)nc1)=N\[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
 CT4  CT4  1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-2-nitroguanidine  ligand  23  15  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CT4
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
 CT4  N    N   NH1    0  -0.630  -0.9624   0.1812   0.2410
 CT4  C    C   C      0   0.741  -2.2982   0.2399   0.0678
 CT4  N1   N   NH1    0  -0.623  -2.9146   1.4039  -0.0494
 CT4  N2   N   N      0  -0.435  -2.8525  -0.9861   0.0638
 CT4  C1   C   CH2    0  -0.337   0.0030   1.0964  -0.3673
 CT4  C2   C   CR5    0  -0.252   1.3254   0.4246  -0.4882
 CT4  C3   C   CH3    0  -0.546  -2.3979   2.6986   0.3498
 CT4  S    S   S2     0   0.305   2.3306   0.0929   0.8765
 CT4  C4   C   CR5    0   0.026   3.4674  -0.6282  -0.1921
 CT4  N4   N   N      0  -0.335   3.1518  -0.6276  -1.4362
 CT4  C5   C   CR15   0  -0.006   1.9351  -0.0344  -1.6113
 CT4  CL   CL  CL     0  -0.045   4.9159  -1.2890   0.4130
 CT4  N5   N   N      1   0.559  -4.1658  -1.1457   0.0176
 CT4  O1   O   O     -1  -0.483  -4.9507  -0.2234  -0.2056
 CT4  O2   O   O      0  -0.455  -4.5593  -2.2857   0.1792
 CT4  HN   H   HNH1   0   0.413  -0.6413  -0.7701   0.3479
 CT4  HN1  H   HNH1   0   0.435  -3.9059   1.3350  -0.2277
 CT4  H1   H   HCH2   0   0.289  -0.3186   1.3879  -1.3697
 CT4  H1A  H   HCH2   0   0.284   0.1057   2.0062   0.2229
 CT4  H3   H   HCH3   0   0.285  -3.2508   3.3456   0.5320
 CT4  H3A  H   HCH3   0   0.261  -1.8263   2.6274   1.2737
 CT4  H3B  H   HCH3   0   0.258  -1.7835   3.1615  -0.4204
 CT4  H5   H   HCR5   0   0.292   1.5191   0.0489  -2.6056

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
 CT4  N   C    single    1.348  0.020  1.348
 CT4  N   C1   single    1.463  0.020  1.463
 CT4  C   N1   single    1.322  0.020  1.322
 CT4  C   N2   double    1.345  0.020  1.345
 CT4  N1  C3   single    1.450  0.020  1.450
 CT4  N2  N5   single    1.324  0.020  1.324
 CT4  C1  C2   single    1.488  0.020  1.488
 CT4  C2  S    aromatic  1.727  0.020  1.727
 CT4  C2  C5   aromatic  1.358  0.020  1.358
 CT4  S   C4   aromatic  1.719  0.020  1.719
 CT4  C4  N4   aromatic  1.283  0.020  1.283
 CT4  C4  CL   single    1.703  0.020  1.703
 CT4  N4  C5   aromatic  1.365  0.020  1.365
 CT4  N5  O1   single    1.232  0.020  1.232
 CT4  N5  O2   double    1.217  0.020  1.217
 CT4  N   HN   single    0.890  0.020  1.040
 CT4  N1  HN1  single    0.860  0.020  1.020
 CT4  C1  H1   single    0.970  0.020  1.090
 CT4  C1  H1A  single    0.970  0.020  1.090
 CT4  C3  H3   single    0.970  0.020  1.090
 CT4  C3  H3A  single    0.970  0.020  1.090
 CT4  C3  H3B  single    0.970  0.020  1.090
 CT4  C5  H5   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
 CT4  HN   N   C1   115.06  3.000
 CT4  HN   N   C    111.69  3.000
 CT4  C1   N   C    124.98  3.000
 CT4  N2   C   N1   127.58  3.000
 CT4  N2   C   N    111.64  3.000
 CT4  N1   C   N    120.76  3.000
 CT4  HN1  N1  C3   117.35  3.000
 CT4  HN1  N1  C    114.41  3.000
 CT4  C3   N1  C    126.55  3.000
 CT4  N5   N2  C    121.24  3.000
 CT4  H1A  C1  H1   107.58  3.000
 CT4  H1A  C1  C2   109.71  3.000
 CT4  H1   C1  C2   107.91  3.000
 CT4  H1A  C1  N    111.07  3.000
 CT4  H1   C1  N    110.75  3.000
 CT4  C2   C1  N    109.75  3.000
 CT4  C5   C2  S    109.10  3.000
 CT4  C5   C2  C1   128.23  3.000
 CT4  S    C2  C1   122.66  3.000
 CT4  H3B  C3  H3A  109.39  3.000
 CT4  H3B  C3  H3   107.98  3.000
 CT4  H3A  C3  H3   108.00  3.000
 CT4  H3B  C3  N1   112.70  3.000
 CT4  H3A  C3  N1   111.24  3.000
 CT4  H3   C3  N1   107.35  3.000
 CT4  C4   S   C2    88.53  3.000
 CT4  CL   C4  N4   123.62  3.000
 CT4  CL   C4  S    120.29  3.000
 CT4  N4   C4  S    116.09  3.000
 CT4  C5   N4  C4   110.11  3.000
 CT4  H5   C5  N4   119.64  3.000
 CT4  H5   C5  C2   124.19  3.000
 CT4  N4   C5  C2   116.17  3.000
 CT4  O2   N5  O1   121.31  3.000
 CT4  O2   N5  N2   115.41  3.000
 CT4  O1   N5  N2   123.25  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
 CT4  CONST_01  N4   C4  S   C2     0.00   0.0  0
 CT4  CONST_02  C4   N4  C5  C2     0.00   0.0  0
 CT4  CONST_03  N4   C5  C2  S      0.00   0.0  0
 CT4  CONST_04  C5   N4  C4  S      0.00   0.0  0
 CT4  CONST_05  C5   C2  S   C4     0.00   0.0  0
 CT4  CONST_06  C4   S   C2  C1   180.00   0.0  0
 CT4  CONST_07  N4   C5  C2  C1   180.00   0.0  0
 CT4  CONST_08  CL   C4  S   C2   180.00   0.0  0
 CT4  CONST_09  CL   C4  N4  C5   180.00   0.0  0
 CT4  CONST_10  H5   C5  C2  S    180.00   0.0  0
 CT4  CONST_12  N5   N2  C   N    180.00   0.0  0
 CT4  CONST_14  N5   N2  C   N1     0.00   0.0  0
 CT4  CONST_17  HN1  N1  C   N    180.00   0.0  0
 CT4  CONST_18  HN   N   C   N1   180.00   0.0  0
 CT4  Var_01    S    C2  C1  N    -71.84  30.0  2
 CT4  Var_02    C2   C1  N   C   -154.48  30.0  3
 CT4  Var_03    O1   N5  N2  C     10.17  30.0  3
 CT4  Var_04    H3   C3  N1  C   -155.55  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
 CT4  plan-1  C1   0.020
 CT4  plan-1  C2   0.020
 CT4  plan-1  S    0.020
 CT4  plan-1  C4   0.020
 CT4  plan-1  N4   0.020
 CT4  plan-1  C5   0.020
 CT4  plan-1  CL   0.020
 CT4  plan-1  H5   0.020
 CT4  plan-2  N    0.020
 CT4  plan-2  C    0.020
 CT4  plan-2  N1   0.020
 CT4  plan-2  N2   0.020
 CT4  plan-2  C1   0.020
 CT4  plan-2  C3   0.020
 CT4  plan-2  N5   0.020
 CT4  plan-2  HN   0.020
 CT4  plan-2  HN1  0.020
 CT4  plan-3  N2   0.020
 CT4  plan-3  N5   0.020
 CT4  plan-3  O1   0.020
 CT4  plan-3  O2   0.020

