# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 23:04:31 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2cc(O)ccc2O
#
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
 X66  X66  2-(4,6-diamino-1,3,5-triazin-2-yl)benzene-1,4-diol  ligand  25  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_X66
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
 X66  N1    N  N     0  -0.506  -3.2094  -0.3941  0.0485
 X66  C2    C  CR6   0   0.570  -2.3446  -1.4084  0.0647
 X66  N3    N  NH2   0  -0.813  -2.8413  -2.6442  0.0760
 X66  N4    N  N     0  -0.500  -1.0079  -1.2858  0.0736
 X66  C5    C  CR6   0   0.529  -0.5583  -0.0448  0.0641
 X66  C6    C  CR6   0  -0.156   0.8970   0.1727  0.0717
 X66  C7    C  CR6   0   0.325   1.4520   1.4651  0.0615
 X66  O8    O  OH1   0  -0.644   0.7228   2.5865  0.0440
 X66  C9    C  CR16  0  -0.335   2.8444   1.5955  0.0691
 X66  C10   C  CR16  0  -0.315   3.6668   0.4895  0.0856
 X66  C11   C  CR6   0   0.362   3.1209  -0.7964  0.0957
 X66  O12   O  OH1   0  -0.644   3.9793  -1.8440  0.1114
 X66  C13   C  CR16  0  -0.422   1.7489  -0.9405  0.0891
 X66  N14   N  N     0  -0.623  -1.3323   1.0399  0.0479
 X66  C15   C  CR6   0   0.611  -2.6575   0.8133  0.0407
 X66  N16   N  NH2   0  -0.817  -3.4603   1.8755  0.0196
 X66  H1N3  H  HNH2  0   0.405  -3.8344  -2.7949  0.0497
 X66  H2N3  H  HNH2  0   0.406  -2.2288  -3.4405  0.0643
 X66  HO8   H  HOH1  0   0.472  -0.2305   2.3118  0.0409
 X66  H9    H  HCR6  0   0.266   3.2766   2.5884  0.0604
 X66  H10   H  HCR6  0   0.270   4.7423   0.6176  0.0902
 X66  HO12  H  HOH1  0   0.471   3.4906  -2.6740  0.1032
 X66  H13   H  HCR6  0   0.272   1.3012  -1.9273  0.0975
 X66  H116  H  HNH2  0   0.409  -3.0844   2.8071  0.0395
 X66  H216  H  HNH2  0   0.407  -4.4577   1.7564  0.0414

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
 X66  C9   C10   aromatic  1.378  0.020  1.378
 X66  C9   C7    aromatic  1.399  0.020  1.399
 X66  C10  C11   aromatic  1.397  0.020  1.397
 X66  O8   C7    single    1.338  0.020  1.338
 X66  C7   C6    aromatic  1.407  0.020  1.407
 X66  C11  O12   single    1.354  0.020  1.354
 X66  C11  C13   aromatic  1.380  0.020  1.380
 X66  C6   C13   aromatic  1.402  0.020  1.402
 X66  C6   C5    single    1.472  0.020  1.472
 X66  N14  C5    aromatic  1.333  0.020  1.333
 X66  N14  C15   aromatic  1.344  0.020  1.344
 X66  C5   N4    aromatic  1.320  0.020  1.320
 X66  N16  C15   single    1.332  0.020  1.332
 X66  C15  N1    aromatic  1.328  0.020  1.328
 X66  N4   C2    aromatic  1.342  0.020  1.342
 X66  N1   C2    aromatic  1.333  0.020  1.333
 X66  C2   N3    single    1.332  0.020  1.332
 X66  N3   H1N3  single    0.860  0.020  1.020
 X66  N3   H2N3  single    0.860  0.020  1.020
 X66  O8   HO8   single    0.850  0.020  0.980
 X66  C9   H9    single    0.930  0.020  1.080
 X66  C10  H10   single    0.930  0.020  1.080
 X66  O12  HO12  single    0.850  0.020  0.980
 X66  C13  H13   single    0.930  0.020  1.080
 X66  N16  H116  single    0.860  0.020  1.020
 X66  N16  H216  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
 X66  C15   N1   C2    114.98  3.000
 X66  N4    C2   N3    117.13  3.000
 X66  N3    C2   N1    117.65  3.000
 X66  N4    C2   N1    125.21  3.000
 X66  H2N3  N3   H1N3  118.91  3.000
 X66  H2N3  N3   C2    120.52  3.000
 X66  H1N3  N3   C2    120.50  3.000
 X66  C5    N4   C2    115.15  3.000
 X66  N14   C5   C6    117.01  3.000
 X66  N14   C5   N4    124.58  3.000
 X66  C6    C5   N4    118.41  3.000
 X66  C13   C6   C7    119.34  3.000
 X66  C13   C6   C5    118.93  3.000
 X66  C7    C6   C5    121.73  3.000
 X66  C9    C7   O8    117.68  3.000
 X66  O8    C7   C6    123.73  3.000
 X66  C9    C7   C6    118.59  3.000
 X66  HO8   O8   C7    106.96  3.000
 X66  H9    C9   C10   119.85  3.000
 X66  H9    C9   C7    118.87  3.000
 X66  C10   C9   C7    121.28  3.000
 X66  H10   C10  C11   119.79  3.000
 X66  H10   C10  C9    119.85  3.000
 X66  C11   C10  C9    120.37  3.000
 X66  C13   C11  O12   123.34  3.000
 X66  C13   C11  C10   118.99  3.000
 X66  O12   C11  C10   117.67  3.000
 X66  HO12  O12  C11   110.18  3.000
 X66  H13   C13  C11   120.40  3.000
 X66  H13   C13  C6    118.17  3.000
 X66  C11   C13  C6    121.43  3.000
 X66  C15   N14  C5    115.81  3.000
 X66  N16   C15  N14   117.38  3.000
 X66  N16   C15  N1    118.35  3.000
 X66  N14   C15  N1    124.26  3.000
 X66  H216  N16  H116  118.74  3.000
 X66  H216  N16  C15   120.24  3.000
 X66  H116  N16  C15   120.91  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
 X66  CONST_01  C5    N14  C15  N1     0.00  0.0  0
 X66  CONST_02  C5    N4   C2   N1     0.00  0.0  0
 X66  CONST_03  C6    C5   N4   C2   180.00  0.0  0
 X66  CONST_04  N14   C5   N4   C2     0.00  0.0  0
 X66  CONST_05  N14   C15  N1   C2     0.00  0.0  0
 X66  CONST_06  C7    C6   C5   N4   180.00  0.0  0
 X66  CONST_07  C13   C6   C5   N4     0.00  0.0  0
 X66  CONST_08  C15   N14  C5   N4     0.00  0.0  0
 X66  CONST_09  C15   N1   C2   N4     0.00  0.0  0
 X66  CONST_10  C9    C7   C6   C5   180.00  0.0  0
 X66  CONST_11  C11   C13  C6   C5   180.00  0.0  0
 X66  CONST_12  C10   C9   C7   C6     0.00  0.0  0
 X66  CONST_13  C10   C11  C13  C6     0.00  0.0  0
 X66  CONST_14  C15   N14  C5   C6   180.00  0.0  0
 X66  CONST_15  C11   C10  C9   C7     0.00  0.0  0
 X66  CONST_16  C11   C13  C6   C7     0.00  0.0  0
 X66  CONST_17  N14   C5   C6   C7     0.00  0.0  0
 X66  CONST_18  C13   C11  C10  C9     0.00  0.0  0
 X66  CONST_19  C13   C6   C7   C9     0.00  0.0  0
 X66  CONST_20  N14   C5   C6   C13  180.00  0.0  0
 X66  CONST_21  N16   C15  N1   C2   180.00  0.0  0
 X66  CONST_22  C5    N4   C2   N3   180.00  0.0  0
 X66  CONST_23  C15   N1   C2   N3   180.00  0.0  0
 X66  CONST_24  O8    C7   C6   C5     0.00  0.0  0
 X66  CONST_25  N16   C15  N14  C5   180.00  0.0  0
 X66  CONST_26  O12   C11  C13  C6   180.00  0.0  0
 X66  CONST_27  C10   C9   C7   O8   180.00  0.0  0
 X66  CONST_28  C13   C6   C7   O8   180.00  0.0  0
 X66  CONST_29  O12   C11  C10  C9   180.00  0.0  0
 X66  CONST_30  H13   C13  C6   C5     0.00  0.0  0
 X66  CONST_31  H9    C9   C7   C6   180.00  0.0  0
 X66  CONST_32  H10   C10  C9   C7   180.00  0.0  0
 X66  CONST_33  H116  N16  C15  N1   180.00  0.0  0
 X66  CONST_34  H216  N16  C15  N1     0.00  0.0  0
 X66  CONST_35  H1N3  N3   C2   N1     0.00  0.0  0
 X66  CONST_36  H2N3  N3   C2   N1   180.00  0.0  0

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
 X66  plan-1  C5    0.020
 X66  plan-1  C6    0.020
 X66  plan-1  C7    0.020
 X66  plan-1  O8    0.020
 X66  plan-1  C9    0.020
 X66  plan-1  C10   0.020
 X66  plan-1  C11   0.020
 X66  plan-1  O12   0.020
 X66  plan-1  C13   0.020
 X66  plan-1  H9    0.020
 X66  plan-1  H10   0.020
 X66  plan-1  H13   0.020
 X66  plan-2  N1    0.020
 X66  plan-2  C2    0.020
 X66  plan-2  N3    0.020
 X66  plan-2  N4    0.020
 X66  plan-2  C5    0.020
 X66  plan-2  C6    0.020
 X66  plan-2  N14   0.020
 X66  plan-2  C15   0.020
 X66  plan-2  N16   0.020
 X66  plan-3  C2    0.020
 X66  plan-3  N3    0.020
 X66  plan-3  H1N3  0.020
 X66  plan-3  H2N3  0.020
 X66  plan-4  C15   0.020
 X66  plan-4  N16   0.020
 X66  plan-4  H116  0.020
 X66  plan-4  H216  0.020

