# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:54:33 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CN2C(=NN1)COc3ccccc23
#
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
 30G  30G  3,5-dihydro[1,2,4]triazino[3,4-c][1,4]benzoxazin-2(1H)-one  ligand  24  15  .  2022-07-22  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_30G
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
 30G  C9   C  CR16  0  -0.262   2.8062   1.8649   0.2454
 30G  C13  C  CR16  0  -0.265   3.6669   0.8298  -0.0827
 30G  C4   C  CR16  0  -0.348   1.4384   1.6388   0.3390
 30G  C8   C  CR16  0  -0.355   3.1612  -0.4456  -0.3050
 30G  C1   C  CR66  0   0.332   0.9213   0.3697   0.1017
 30G  C3   C  CR66  0   0.323   1.8007  -0.6737  -0.2171
 30G  C5   C  CR6   0   0.452  -0.8883  -1.1849   0.1288
 30G  C12  C  C     0   0.512  -2.8203   0.7629  -0.0312
 30G  C10  C  C     0  -0.263   0.1708  -2.2240   0.3186
 30G  C6   C  CH2   0  -0.390  -1.3932   1.2006   0.1952
 30G  N14  N  NH1   0  -0.510  -3.0358  -0.5593  -0.1028
 30G  N2   N  NR6   0  -0.602  -0.4500   0.1042   0.1177
 30G  N11  N  N     0  -0.309  -2.1041  -1.5531   0.0282
 30G  O15  O  O     0  -0.472  -3.7097   1.5906  -0.1249
 30G  O7   O  O     0  -0.472   1.3090  -1.9143  -0.4635
 30G  H1   H  HCR6  0   0.261   3.1911   2.8585   0.4313
 30G  H2   H  HCR6  0   0.260   4.7318   1.0044  -0.1564
 30G  H3   H  HCR6  0   0.285   0.7845   2.4623   0.5919
 30G  H4   H  HCR6  0   0.272   3.8191  -1.2682  -0.5558
 30G  H6   H  H     0   0.263   0.4440  -2.2824   1.3792
 30G  H5   H  H     0   0.283  -0.2002  -3.1950   0.0009
 30G  H7   H  HCH2  0   0.295  -1.1563   1.9516  -0.5630
 30G  H8   H  HCH2  0   0.291  -1.3484   1.6991   1.1701
 30G  H9   H  HNH1  0   0.419  -3.9820  -0.8906  -0.2202

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
 30G  O15  C12  double    1.219  0.020  1.219
 30G  C12  N14  single    1.342  0.020  1.342
 30G  C12  C6   single    1.510  0.020  1.510
 30G  N14  N11  single    1.369  0.020  1.369
 30G  C6   N2   single    1.448  0.020  1.448
 30G  N11  C5   double    1.274  0.020  1.274
 30G  N2   C5   single    1.362  0.020  1.362
 30G  N2   C1   single    1.397  0.020  1.397
 30G  C5   C10  single    1.496  0.020  1.496
 30G  C1   C4   aromatic  1.391  0.020  1.391
 30G  C1   C3   aromatic  1.401  0.020  1.401
 30G  C4   C9   aromatic  1.389  0.020  1.389
 30G  O7   C3   single    1.357  0.020  1.357
 30G  O7   C10  single    1.415  0.020  1.415
 30G  C3   C8   aromatic  1.382  0.020  1.382
 30G  C9   C13  aromatic  1.386  0.020  1.386
 30G  C8   C13  aromatic  1.390  0.020  1.390
 30G  C9   H1   single    0.930  0.020  1.080
 30G  C13  H2   single    0.930  0.020  1.080
 30G  C4   H3   single    0.930  0.020  1.080
 30G  C8   H4   single    0.930  0.020  1.080
 30G  C10  H6   single    0.970  0.020  1.090
 30G  C10  H5   single    0.970  0.020  1.090
 30G  C6   H7   single    0.970  0.020  1.090
 30G  C6   H8   single    0.970  0.020  1.090
 30G  N14  H9   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
 30G  H1   C9   C4   119.22  3.000
 30G  H1   C9   C13  120.38  3.000
 30G  C4   C9   C13  120.39  3.000
 30G  H2   C13  C8   119.70  3.000
 30G  H2   C13  C9   120.48  3.000
 30G  C8   C13  C9   119.82  3.000
 30G  H3   C4   C1   120.66  3.000
 30G  H3   C4   C9   119.14  3.000
 30G  C1   C4   C9   120.20  3.000
 30G  H4   C8   C3   119.17  3.000
 30G  H4   C8   C13  120.87  3.000
 30G  C3   C8   C13  119.96  3.000
 30G  N2   C1   C3   118.50  3.000
 30G  C3   C1   C4   119.00  3.000
 30G  N2   C1   C4   122.45  3.000
 30G  O7   C3   C1   119.64  3.000
 30G  O7   C3   C8   119.73  3.000
 30G  C1   C3   C8   120.62  3.000
 30G  N11  C5   N2   125.45  3.000
 30G  N2   C5   C10  115.52  3.000
 30G  N11  C5   C10  119.00  3.000
 30G  O15  C12  N14  123.23  3.000
 30G  N14  C12  C6   116.46  3.000
 30G  O15  C12  C6   120.30  3.000
 30G  H5   C10  H6   108.67  3.000
 30G  H5   C10  O7   107.97  3.000
 30G  H6   C10  O7   110.22  3.000
 30G  H5   C10  C5   109.99  3.000
 30G  H6   C10  C5   109.64  3.000
 30G  O7   C10  C5   110.32  3.000
 30G  H8   C6   H7   107.19  3.000
 30G  H8   C6   N2   111.42  3.000
 30G  H7   C6   N2   109.99  3.000
 30G  H8   C6   C12  107.69  3.000
 30G  H7   C6   C12  107.46  3.000
 30G  N2   C6   C12  112.84  3.000
 30G  H9   N14  N11  114.26  3.000
 30G  H9   N14  C12  118.71  3.000
 30G  N11  N14  C12  126.96  3.000
 30G  C6   N2   C5   120.44  3.000
 30G  C5   N2   C1   119.74  3.000
 30G  C6   N2   C1   119.74  3.000
 30G  N14  N11  C5   116.57  3.000
 30G  C10  O7   C3   113.03  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
 30G  CONST_01  C3   C1   C4   C9     0.00   0.0  0
 30G  CONST_02  C3   C8   C13  C9     0.00   0.0  0
 30G  CONST_03  C1   C4   C9   C13    0.00   0.0  0
 30G  CONST_04  C1   C3   C8   C13    0.00   0.0  0
 30G  CONST_05  C8   C3   C1   C4     0.00   0.0  0
 30G  CONST_06  C8   C13  C9   C4     0.00   0.0  0
 30G  CONST_07  N11  C5   N2   C1   180.00   0.0  0
 30G  CONST_08  C10  C5   N2   C1     0.00   0.0  0
 30G  CONST_09  N14  N11  C5   C10  180.00   0.0  0
 30G  CONST_10  C6   N2   C5   C10  180.00   0.0  0
 30G  CONST_11  N11  N14  C12  C6     0.00   0.0  0
 30G  CONST_12  N11  C5   N2   C6     0.00   0.0  0
 30G  CONST_13  N2   C5   N11  N14    0.00   0.0  0
 30G  CONST_14  O15  C12  N14  N11  180.00   0.0  0
 30G  CONST_15  H4   C8   C13  C9   180.00   0.0  0
 30G  CONST_16  H3   C4   C9   C13  180.00   0.0  0
 30G  CONST_17  H2   C13  C9   C4   180.00   0.0  0
 30G  CONST_18  H1   C9   C13  C8   180.00   0.0  0
 30G  CONST_19  H9   N14  C12  C6   180.00   0.0  0
 30G  Var_01    C6   N2   C1   C4     8.94  30.0  1
 30G  Var_02    C5   C10  O7   C3    55.30  30.0  1
 30G  Var_03    O7   C10  C5   N2   -42.88  30.0  1
 30G  Var_04    H7   C6   N2   C1    50.33  30.0  1

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
 30G  plan-1  C1   0.020
 30G  plan-1  C5   0.020
 30G  plan-1  C12  0.020
 30G  plan-1  C10  0.020
 30G  plan-1  C6   0.020
 30G  plan-1  N14  0.020
 30G  plan-1  N2   0.020
 30G  plan-1  N11  0.020
 30G  plan-1  O15  0.020
 30G  plan-1  H9   0.020
 30G  plan-2  C9   0.020
 30G  plan-2  C13  0.020
 30G  plan-2  C4   0.020
 30G  plan-2  C8   0.020
 30G  plan-2  C1   0.020
 30G  plan-2  C3   0.020
 30G  plan-2  N2   0.020
 30G  plan-2  O7   0.020
 30G  plan-2  H1   0.020
 30G  plan-2  H2   0.020
 30G  plan-2  H3   0.020
 30G  plan-2  H4   0.020

