# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:46:32 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nsc(n1)N2CCCNCC2
#
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
 K1P  K1P  1-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepane  ligand  27  13  .  2022-07-25  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_K1P
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
 K1P  N1   N  N     0  -0.486   1.4797   0.9351   0.0669
 K1P  N3   N  NH1   0  -0.593  -2.9397   1.0556  -0.5532
 K1P  C4   C  CH2   0  -0.412  -2.2598  -1.3326  -0.6070
 K1P  C5   C  CH2   0  -0.302  -3.3894  -0.3189  -0.7030
 K1P  C6   C  CH2   0  -0.343  -2.6087   1.4039   0.8167
 K1P  C7   C  CH2   0  -0.270  -1.1229   1.2514   1.1198
 K1P  N    N  N     0  -0.573   2.7586  -0.7077  -0.9184
 K1P  C    C  CH3   0  -0.727   3.7437   1.5033  -0.6966
 K1P  C1   C  CR5   0   0.403   2.6323   0.5264  -0.5217
 K1P  C2   C  CR5   0   0.324   0.6382  -0.0684   0.1347
 K1P  C3   C  CH2   0  -0.374  -1.4235  -1.2056   0.6629
 K1P  N2   N  NT    0  -0.454  -0.5815  -0.0224   0.6643
 K1P  S    S  S2    0   0.273   1.3358  -1.5119  -0.5642
 K1P  H3   H  HCH2  0   0.239  -2.6921  -2.3358  -0.6353
 K1P  H4   H  HCH2  0   0.229  -1.6034  -1.2490  -1.4776
 K1P  H5   H  HCH2  0   0.196  -4.1549  -0.5769   0.0467
 K1P  H6   H  HCH2  0   0.239  -3.8644  -0.4169  -1.6808
 K1P  H7   H  HCH2  0   0.260  -2.8520   2.4532   0.9930
 K1P  H8   H  HCH2  0   0.211  -3.2074   0.8316   1.5402
 K1P  H9   H  HCH2  0   0.254  -0.5720   2.0439   0.6175
 K1P  H10  H  HCH2  0   0.241  -0.9595   1.3681   2.1955
 K1P  H11  H  HCH3  0   0.257   4.0755   1.8789   0.2719
 K1P  H12  H  HCH3  0   0.251   4.5903   1.0481  -1.2040
 K1P  H13  H  HCH3  0   0.256   3.4063   2.3616  -1.2785
 K1P  H14  H  HCH2  0   0.273  -2.0586  -1.1798   1.5510
 K1P  H15  H  HCH2  0   0.270  -0.7923  -2.0891   0.7920
 K1P  H1   H  HNH1  0   0.360  -3.6760   1.6670  -0.8765

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
 K1P  C6  N3   single    1.452  0.020  1.452
 K1P  C6  C7   single    1.524  0.020  1.524
 K1P  N3  C5   single    1.454  0.020  1.454
 K1P  C5  C4   single    1.521  0.020  1.521
 K1P  C7  N2   single    1.457  0.020  1.457
 K1P  C4  C3   single    1.526  0.020  1.526
 K1P  C3  N2   single    1.452  0.020  1.452
 K1P  N2  C2   single    1.331  0.020  1.331
 K1P  N1  C2   aromatic  1.311  0.020  1.311
 K1P  N1  C1   aromatic  1.357  0.020  1.357
 K1P  C2  S    aromatic  1.749  0.020  1.749
 K1P  C1  C    single    1.490  0.020  1.490
 K1P  C1  N    aromatic  1.302  0.020  1.302
 K1P  S   N    aromatic  1.672  0.020  1.672
 K1P  N3  H1   single    0.890  0.020  1.040
 K1P  C4  H3   single    0.970  0.020  1.090
 K1P  C4  H4   single    0.970  0.020  1.090
 K1P  C5  H5   single    0.970  0.020  1.090
 K1P  C5  H6   single    0.970  0.020  1.090
 K1P  C6  H7   single    0.970  0.020  1.090
 K1P  C6  H8   single    0.970  0.020  1.090
 K1P  C7  H9   single    0.970  0.020  1.090
 K1P  C7  H10  single    0.970  0.020  1.090
 K1P  C   H11  single    0.970  0.020  1.090
 K1P  C   H12  single    0.970  0.020  1.090
 K1P  C   H13  single    0.970  0.020  1.090
 K1P  C3  H14  single    0.970  0.020  1.090
 K1P  C3  H15  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
 K1P  C2   N1  C1   109.68  3.000
 K1P  H1   N3  C6   108.85  3.000
 K1P  H1   N3  C5   108.29  3.000
 K1P  C6   N3  C5   113.24  3.000
 K1P  H4   C4  H3   106.68  3.000
 K1P  H4   C4  C3   109.10  3.000
 K1P  H3   C4  C3   108.35  3.000
 K1P  H4   C4  C5   110.16  3.000
 K1P  H3   C4  C5   108.45  3.000
 K1P  C3   C4  C5   113.84  3.000
 K1P  H6   C5  H5   106.62  3.000
 K1P  H6   C5  C4   108.66  3.000
 K1P  H5   C5  C4   108.48  3.000
 K1P  H6   C5  N3   108.17  3.000
 K1P  H5   C5  N3   111.47  3.000
 K1P  C4   C5  N3   113.20  3.000
 K1P  H8   C6  H7   105.82  3.000
 K1P  H8   C6  C7   110.35  3.000
 K1P  H7   C6  C7   106.34  3.000
 K1P  H8   C6  N3   111.83  3.000
 K1P  H7   C6  N3   109.40  3.000
 K1P  C7   C6  N3   112.71  3.000
 K1P  H10  C7  H9   107.49  3.000
 K1P  H10  C7  N2   110.19  3.000
 K1P  H9   C7  N2   107.72  3.000
 K1P  H10  C7  C6   109.29  3.000
 K1P  H9   C7  C6   109.20  3.000
 K1P  N2   C7  C6   112.80  3.000
 K1P  S    N   C1   107.98  3.000
 K1P  H13  C   H12  108.75  3.000
 K1P  H13  C   H11  107.27  3.000
 K1P  H12  C   H11  108.77  3.000
 K1P  H13  C   C1   110.36  3.000
 K1P  H12  C   C1   111.17  3.000
 K1P  H11  C   C1   110.40  3.000
 K1P  C    C1  N    120.87  3.000
 K1P  N    C1  N1   119.99  3.000
 K1P  C    C1  N1   119.13  3.000
 K1P  S    C2  N2   123.59  3.000
 K1P  S    C2  N1   110.79  3.000
 K1P  N2   C2  N1   125.61  3.000
 K1P  H15  C3  H14  104.99  3.000
 K1P  H15  C3  N2   108.87  3.000
 K1P  H14  C3  N2   108.49  3.000
 K1P  H15  C3  C4   110.33  3.000
 K1P  H14  C3  C4   111.11  3.000
 K1P  N2   C3  C4   112.73  3.000
 K1P  C3   N2  C2   120.19  3.000
 K1P  C2   N2  C7   119.69  3.000
 K1P  C3   N2  C7   119.81  3.000
 K1P  C2   S   N     91.55  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
 K1P  CONST_01  N    S   C2  N1    0.00   0.0  0
 K1P  CONST_02  S    N   C1  N1    0.00   0.0  0
 K1P  CONST_03  C2   N1  C1  N     0.00   0.0  0
 K1P  CONST_04  S    C2  N1  C1    0.00   0.0  0
 K1P  CONST_05  C2   S   N   C1    0.00   0.0  0
 K1P  CONST_06  N2   C2  S   N   180.00   0.0  0
 K1P  CONST_07  N2   C2  N1  C1  180.00   0.0  0
 K1P  CONST_08  C2   N1  C1  C   180.00   0.0  0
 K1P  CONST_09  S    N   C1  C   180.00   0.0  0
 K1P  Var_01    H11  C   C1  N1   60.73  30.0  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
 K1P  plan-1  N1  0.020
 K1P  plan-1  N   0.020
 K1P  plan-1  C   0.020
 K1P  plan-1  C1  0.020
 K1P  plan-1  C2  0.020
 K1P  plan-1  N2  0.020
 K1P  plan-1  S   0.020

