# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 11:37:24 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: 3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=NC(=O)C(=NN1)C
#
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
 I4S  I4S  "3,6-dimethyl-2~{H}-1,2,4-triazin-5-one"
  ligand  16  9  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I4S
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
 I4S  C01  C  CH3   0  -0.721  -11.7597  -28.2727  7.0350
 I4S  C02  C  CR6   0   0.072  -13.1020  -27.6715  6.8129
 I4S  C05  C  CR6   0   0.438  -15.5300  -26.6428  6.4262
 I4S  C07  C  CR6   0   0.416  -14.3133  -28.4669  7.1064
 I4S  C09  C  CH3   0  -0.737  -16.8205  -25.9345  6.1922
 I4S  N03  N  N     0  -0.213  -13.1795  -26.4686  6.3675
 I4S  N04  N  NR16  0  -0.517  -14.4010  -25.9673  6.1813
 I4S  N06  N  N     0  -0.562  -15.5186  -27.8615  6.8770
 I4S  O08  O  O     0  -0.241  -14.2293  -29.6035  7.5407
 I4S  H1   H  HCH3  0   0.265  -10.9727  -27.5724  6.7650
 I4S  H2   H  HCH3  0   0.269  -11.6313  -28.5533  8.0815
 I4S  H3   H  HCH3  0   0.226  -11.6411  -29.1825  6.4456
 I4S  H4   H  HCH3  0   0.296  -17.5404  -26.6195  5.7512
 I4S  H5   H  HCH3  0   0.285  -17.2217  -25.5898  7.1459
 I4S  H6   H  HCH3  0   0.289  -16.7096  -25.0703  5.5398
 I4S  H7   H  HNR6  0   0.435  -14.4200  -25.0233  5.8227

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
 I4S  C09  C05  single  1.491  0.020  1.491
 I4S  N04  C05  single  1.338  0.020  1.338
 I4S  N04  N03  single  1.333  0.020  1.333
 I4S  C05  N06  double  1.299  0.020  1.299
 I4S  N03  C02  double  1.285  0.020  1.285
 I4S  N06  C07  single  1.368  0.020  1.368
 I4S  C02  C07  single  1.479  0.020  1.479
 I4S  C02  C01  single  1.487  0.020  1.487
 I4S  C07  O08  double  1.220  0.020  1.220
 I4S  C01  H1   single  0.970  0.020  1.090
 I4S  C01  H2   single  0.970  0.020  1.090
 I4S  C01  H3   single  0.970  0.020  1.090
 I4S  C09  H4   single  0.970  0.020  1.090
 I4S  C09  H5   single  0.970  0.020  1.090
 I4S  C09  H6   single  0.970  0.020  1.090
 I4S  N04  H7   single  0.860  0.020  1.020

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
 I4S  H3   C01  H2   106.92  3.000
 I4S  H3   C01  H1   108.93  3.000
 I4S  H2   C01  H1   108.57  3.000
 I4S  H3   C01  C02  110.77  3.000
 I4S  H2   C01  C02  110.69  3.000
 I4S  H1   C01  C02  110.84  3.000
 I4S  N03  C02  C07  121.53  3.000
 I4S  C07  C02  C01  119.49  3.000
 I4S  N03  C02  C01  118.98  3.000
 I4S  N06  C05  N04  121.97  3.000
 I4S  N06  C05  C09  120.51  3.000
 I4S  N04  C05  C09  117.50  3.000
 I4S  O08  C07  N06  122.19  3.000
 I4S  O08  C07  C02  121.03  3.000
 I4S  N06  C07  C02  116.77  3.000
 I4S  H6   C09  H5   108.11  3.000
 I4S  H6   C09  H4   108.94  3.000
 I4S  H5   C09  H4   108.08  3.000
 I4S  H6   C09  C05  112.53  3.000
 I4S  H5   C09  C05  109.35  3.000
 I4S  H4   C09  C05  109.73  3.000
 I4S  N04  N03  C02  117.10  3.000
 I4S  H7   N04  N03  114.72  3.000
 I4S  H7   N04  C05  121.39  3.000
 I4S  N03  N04  C05  123.89  3.000
 I4S  C07  N06  C05  118.74  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
 I4S  CONST_01  N04  C05  N06  C07     0.00   0.0  0
 I4S  CONST_02  N06  C05  N04  N03     0.00   0.0  0
 I4S  CONST_03  C09  C05  N06  C07   180.00   0.0  0
 I4S  CONST_04  N03  N04  C05  C09   180.00   0.0  0
 I4S  CONST_05  H7   N04  C05  N06   180.00   0.0  0
 I4S  CONST_06  H7   N04  C05  C09     0.00   0.0  0
 I4S  Var_01    C05  N04  N03  C02    -0.22  30.0  1
 I4S  Var_02    C05  N06  C07  C02    -0.19  30.0  1
 I4S  Var_03    N04  N03  C02  C07     0.02  30.0  1
 I4S  Var_04    N06  C07  C02  N03     0.19  30.0  1
 I4S  Var_05    N04  N03  C02  C01   179.95  30.0  1
 I4S  Var_06    N06  C07  C02  C01  -179.74  30.0  1
 I4S  Var_07    O08  C07  N06  C05   179.30  30.0  1
 I4S  Var_08    O08  C07  C02  N03  -179.31  30.0  1
 I4S  Var_09    H7   N04  N03  C02  -179.47  30.0  1
 I4S  Var_10    O08  C07  C02  C01     0.76  30.0  1
 I4S  Var_11    H1   C01  C02  C07   179.39  30.0  3
 I4S  Var_12    H2   C01  C02  C07   -60.07  30.0  3
 I4S  Var_13    H3   C01  C02  C07    58.35  30.0  3
 I4S  Var_14    H1   C01  C02  N03    -0.55  30.0  3
 I4S  Var_15    H2   C01  C02  N03   119.99  30.0  3
 I4S  Var_16    H3   C01  C02  N03  -121.59  30.0  3
 I4S  Var_17    H4   C09  C05  N04   140.75  30.0  3
 I4S  Var_18    H5   C09  C05  N04  -100.88  30.0  3
 I4S  Var_19    H6   C09  C05  N04    19.28  30.0  3
 I4S  Var_20    H4   C09  C05  N06   -40.60  30.0  3
 I4S  Var_21    H5   C09  C05  N06    77.78  30.0  3
 I4S  Var_22    H6   C09  C05  N06  -162.07  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
 I4S  plan-1  C02  0.020
 I4S  plan-1  C07  0.020
 I4S  plan-1  N06  0.020
 I4S  plan-1  O08  0.020
 I4S  plan-2  C05  0.020
 I4S  plan-2  C07  0.020
 I4S  plan-2  C09  0.020
 I4S  plan-2  N03  0.020
 I4S  plan-2  N04  0.020
 I4S  plan-2  N06  0.020
 I4S  plan-2  H7   0.020

