# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:31:52 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2ccccc2O
#
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
 X11  X11  2-(4,6-diamino-1,3,5-triazin-2-yl)phenol  ligand  24  15  .  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_X11
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
 X11  N1    N  N     0  -0.497  -0.9778  -1.2907   0.0145
 X11  C2    C  CR6   0   0.568  -2.3129  -1.1541   0.0073
 X11  N3    N  N     0  -0.506  -2.9679   0.0069   0.0184
 X11  C4    C  CR6   0   0.612  -2.1950   1.0861   0.0382
 X11  N5    N  N     0  -0.626  -0.8509   1.0539   0.0467
 X11  C6    C  CR6   0   0.526  -0.2983  -0.1591   0.0349
 X11  N7    N  NH2   0  -0.814  -3.0374  -2.2721  -0.0080
 X11  N8    N  NH2   0  -0.816  -2.7790   2.2826   0.0558
 X11  C9    C  CR6   0  -0.171   1.1713  -0.2252   0.0467
 X11  C10   C  CR6   0   0.352   1.9667   0.9405   0.0667
 X11  C11   C  CR16  0  -0.347   3.3603   0.8157   0.0782
 X11  C12   C  CR16  0  -0.238   3.9559  -0.4294   0.0701
 X11  C13   C  CR16  0  -0.272   3.1803  -1.5876   0.0504
 X11  C14   C  CR16  0  -0.274   1.8061  -1.4729   0.0385
 X11  O15   O  OH1   0  -0.636   1.4581   2.1720   0.0756
 X11  HN7   H  HNH2  0   0.406  -2.5886  -3.1701  -0.0485
 X11  HN7A  H  HNH2  0   0.405  -4.0405  -2.2284  -0.0414
 X11  HN8   H  HNH2  0   0.407  -3.7805   2.3582   0.0222
 X11  HN8A  H  HNH2  0   0.409  -2.2305   3.1245   0.0433
 X11  H11   H  HCR6  0   0.263   3.9649   1.7138   0.0939
 X11  H12   H  HCR6  0   0.262   5.0361  -0.5003   0.0787
 X11  H13   H  HCR6  0   0.254   3.6474  -2.5630   0.0439
 X11  H14   H  HCR6  0   0.260   1.1882  -2.3604   0.0228
 X11  HO15  H  HOH1  0   0.474   0.4679   2.0830   0.0664

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
 X11  N1   C2    aromatic  1.342  0.020  1.342
 X11  N1   C6    aromatic  1.320  0.020  1.320
 X11  C2   N3    aromatic  1.333  0.020  1.333
 X11  C2   N7    single    1.332  0.020  1.332
 X11  N3   C4    aromatic  1.328  0.020  1.328
 X11  C4   N5    aromatic  1.345  0.020  1.345
 X11  C4   N8    single    1.331  0.020  1.331
 X11  N5   C6    aromatic  1.333  0.020  1.333
 X11  C6   C9    single    1.471  0.020  1.471
 X11  C9   C10   aromatic  1.411  0.020  1.411
 X11  C9   C14   aromatic  1.400  0.020  1.400
 X11  C10  C11   aromatic  1.399  0.020  1.399
 X11  C10  O15   single    1.332  0.020  1.332
 X11  C11  C12   aromatic  1.380  0.020  1.380
 X11  C12  C13   aromatic  1.394  0.020  1.394
 X11  C13  C14   aromatic  1.379  0.020  1.379
 X11  N7   HN7   single    0.860  0.020  1.020
 X11  N7   HN7A  single    0.860  0.020  1.020
 X11  N8   HN8   single    0.860  0.020  1.020
 X11  N8   HN8A  single    0.860  0.020  1.020
 X11  C11  H11   single    0.930  0.020  1.080
 X11  C12  H12   single    0.930  0.020  1.080
 X11  C13  H13   single    0.930  0.020  1.080
 X11  C14  H14   single    0.930  0.020  1.080
 X11  O15  HO15  single    0.850  0.020  0.980

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
 X11  C6    N1   C2   115.14  3.000
 X11  N7    C2   N3   117.63  3.000
 X11  N7    C2   N1   117.10  3.000
 X11  N3    C2   N1   125.27  3.000
 X11  C4    N3   C2   114.96  3.000
 X11  N8    C4   N5   117.38  3.000
 X11  N8    C4   N3   118.38  3.000
 X11  N5    C4   N3   124.24  3.000
 X11  C6    N5   C4   115.86  3.000
 X11  C9    C6   N5   117.06  3.000
 X11  C9    C6   N1   118.41  3.000
 X11  N5    C6   N1   124.53  3.000
 X11  HN7A  N7   HN7  118.91  3.000
 X11  HN7A  N7   C2   120.46  3.000
 X11  HN7   N7   C2   120.51  3.000
 X11  HN8A  N8   HN8  118.72  3.000
 X11  HN8A  N8   C4   120.89  3.000
 X11  HN8   N8   C4   120.28  3.000
 X11  C14   C9   C10  118.73  3.000
 X11  C14   C9   C6   119.54  3.000
 X11  C10   C9   C6   121.73  3.000
 X11  O15   C10  C11  117.55  3.000
 X11  O15   C10  C9   123.25  3.000
 X11  C11   C10  C9   119.19  3.000
 X11  H11   C11  C12  120.48  3.000
 X11  H11   C11  C10  118.84  3.000
 X11  C12   C11  C10  120.68  3.000
 X11  H12   C12  C13  120.06  3.000
 X11  H12   C12  C11  119.32  3.000
 X11  C13   C12  C11  120.63  3.000
 X11  H13   C13  C14  120.36  3.000
 X11  H13   C13  C12  120.60  3.000
 X11  C14   C13  C12  119.04  3.000
 X11  H14   C14  C13  120.08  3.000
 X11  H14   C14  C9   118.19  3.000
 X11  C13   C14  C9   121.73  3.000
 X11  HO15  O15  C10  107.30  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
 X11  CONST_01  C4    N3   C2   N1     0.00  0.0  0
 X11  CONST_02  C4    N5   C6   N1     0.00  0.0  0
 X11  CONST_03  C10   C9   C6   N1   180.00  0.0  0
 X11  CONST_04  C14   C9   C6   N1     0.00  0.0  0
 X11  CONST_05  N5    C6   N1   C2     0.00  0.0  0
 X11  CONST_06  C9    C6   N1   C2   180.00  0.0  0
 X11  CONST_07  N5    C4   N3   C2     0.00  0.0  0
 X11  CONST_08  C6    N1   C2   N3     0.00  0.0  0
 X11  CONST_09  C6    N5   C4   N3     0.00  0.0  0
 X11  CONST_10  C9    C6   N5   C4   180.00  0.0  0
 X11  CONST_11  C10   C9   C6   N5     0.00  0.0  0
 X11  CONST_12  C14   C9   C6   N5   180.00  0.0  0
 X11  CONST_13  C11   C10  C9   C6   180.00  0.0  0
 X11  CONST_14  C13   C14  C9   C6   180.00  0.0  0
 X11  CONST_15  C12   C11  C10  C9     0.00  0.0  0
 X11  CONST_16  C12   C13  C14  C9     0.00  0.0  0
 X11  CONST_17  C13   C14  C9   C10    0.00  0.0  0
 X11  CONST_18  C13   C12  C11  C10    0.00  0.0  0
 X11  CONST_19  C14   C9   C10  C11    0.00  0.0  0
 X11  CONST_20  C14   C13  C12  C11    0.00  0.0  0
 X11  CONST_21  N8    C4   N3   C2   180.00  0.0  0
 X11  CONST_22  N7    C2   N3   C4   180.00  0.0  0
 X11  CONST_23  N7    C2   N1   C6   180.00  0.0  0
 X11  CONST_24  N8    C4   N5   C6   180.00  0.0  0
 X11  CONST_25  O15   C10  C9   C6     0.00  0.0  0
 X11  CONST_26  O15   C10  C11  C12  180.00  0.0  0
 X11  CONST_27  O15   C10  C9   C14  180.00  0.0  0
 X11  CONST_28  H14   C14  C9   C6     0.00  0.0  0
 X11  CONST_29  H11   C11  C10  C9   180.00  0.0  0
 X11  CONST_30  H13   C13  C14  C9   180.00  0.0  0
 X11  CONST_31  H12   C12  C11  C10  180.00  0.0  0
 X11  CONST_32  HN7   N7   C2   N1     0.00  0.0  0
 X11  CONST_33  HN7A  N7   C2   N1   180.00  0.0  0
 X11  CONST_34  HN8   N8   C4   N3     0.00  0.0  0
 X11  CONST_35  HN8A  N8   C4   N3   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
 X11  plan-1  N1    0.020
 X11  plan-1  C2    0.020
 X11  plan-1  N3    0.020
 X11  plan-1  C4    0.020
 X11  plan-1  N5    0.020
 X11  plan-1  C6    0.020
 X11  plan-1  N7    0.020
 X11  plan-1  N8    0.020
 X11  plan-1  C9    0.020
 X11  plan-2  C6    0.020
 X11  plan-2  C9    0.020
 X11  plan-2  C10   0.020
 X11  plan-2  C11   0.020
 X11  plan-2  C12   0.020
 X11  plan-2  C13   0.020
 X11  plan-2  C14   0.020
 X11  plan-2  O15   0.020
 X11  plan-2  H11   0.020
 X11  plan-2  H12   0.020
 X11  plan-2  H13   0.020
 X11  plan-2  H14   0.020
 X11  plan-3  C2    0.020
 X11  plan-3  N7    0.020
 X11  plan-3  HN7   0.020
 X11  plan-3  HN7A  0.020
 X11  plan-4  C4    0.020
 X11  plan-4  N8    0.020
 X11  plan-4  HN8   0.020
 X11  plan-4  HN8A  0.020

