# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 21:38:48 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2cc(F)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
 X67  X67  2-(4,6-diamino-1,3,5-triazin-2-yl)-4-fluorophenol  ligand  24  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_X67
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
 X67  C1    C  CR6   0   0.591   2.4049   1.3847   0.0200
 X67  N2    N  NH2   0  -0.791   2.9181   2.6147   0.0448
 X67  N3    N  N     0  -0.498   1.0687   1.2783   0.0182
 X67  C4    C  CR6   0   0.556   0.6046   0.0432  -0.0109
 X67  C5    C  CR6   0  -0.203  -0.8527  -0.1536  -0.0192
 X67  C6    C  CR16  0  -0.243  -1.6868   0.9713  -0.0122
 X67  C7    C  CR6   0   0.611  -3.0474   0.8169  -0.0271
 X67  F8    F  F     0  -0.333  -3.8407   1.9044  -0.0260
 X67  C9    C  CR16  0  -0.369  -3.6331  -0.4397  -0.0459
 X67  C10   C  CR16  0  -0.310  -2.8255  -1.5556  -0.0513
 X67  C11   C  CR6   0   0.362  -1.4303  -1.4396  -0.0397
 X67  O12   O  OH1   0  -0.610  -0.7231  -2.5640  -0.0495
 X67  N13   N  N     0  -0.620   1.3679  -1.0502  -0.0342
 X67  C14   C  CR6   0   0.627   2.6908  -0.8311  -0.0317
 X67  N15   N  NH2   0  -0.814   3.4898  -1.9037  -0.0578
 X67  N16   N  N     0  -0.485   3.2594   0.3634  -0.0053
 X67  H1N2  H  HNH2  0   0.387   3.9113   2.7509   0.0704
 X67  H2N2  H  HNH2  0   0.382   2.3214   3.4191   0.0918
 X67  H6    H  HCR6  0   0.016  -1.2465   1.9590   0.0021
 X67  H9    H  HCR6  0   0.260  -4.7102  -0.5414  -0.0606
 X67  H10   H  HCR6  0   0.257  -3.2608  -2.5456  -0.0680
 X67  HO12  H  HOH1  0   0.464   0.2321  -2.3101  -0.0456
 X67  H115  H  HNH2  0   0.380   3.1068  -2.8296  -0.0837
 X67  H215  H  HNH2  0   0.383   4.4850  -1.7813  -0.0582

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
 X67  C10  C9    aromatic  1.377  0.020  1.377
 X67  C10  C11   aromatic  1.400  0.020  1.400
 X67  C9   C7    aromatic  1.387  0.020  1.387
 X67  O12  C11   single    1.328  0.020  1.328
 X67  C11  C5    aromatic  1.410  0.020  1.410
 X67  C7   F8    single    1.346  0.020  1.346
 X67  C7   C6    aromatic  1.369  0.020  1.369
 X67  C5   C6    aromatic  1.400  0.020  1.400
 X67  C5   C4    single    1.471  0.020  1.471
 X67  N3   C4    aromatic  1.320  0.020  1.320
 X67  N3   C1    aromatic  1.340  0.020  1.340
 X67  C4   N13   aromatic  1.334  0.020  1.334
 X67  N2   C1    single    1.333  0.020  1.333
 X67  C1   N16   aromatic  1.332  0.020  1.332
 X67  N13  C14   aromatic  1.341  0.020  1.341
 X67  N16  C14   aromatic  1.323  0.020  1.323
 X67  C14  N15   single    1.338  0.020  1.338
 X67  N2   H1N2  single    0.860  0.020  1.020
 X67  N2   H2N2  single    0.860  0.020  1.020
 X67  C6   H6    single    0.930  0.020  1.080
 X67  C9   H9    single    0.930  0.020  1.080
 X67  C10  H10   single    0.930  0.020  1.080
 X67  O12  HO12  single    0.850  0.020  0.980
 X67  N15  H115  single    0.860  0.020  1.020
 X67  N15  H215  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
 X67  N16   C1   N3    125.36  3.000
 X67  N16   C1   N2    117.45  3.000
 X67  N3    C1   N2    117.19  3.000
 X67  H2N2  N2   H1N2  118.64  3.000
 X67  H2N2  N2   C1    120.81  3.000
 X67  H1N2  N2   C1    120.46  3.000
 X67  C4    N3   C1    115.15  3.000
 X67  N13   C4   C5    117.22  3.000
 X67  N13   C4   N3    124.49  3.000
 X67  C5    C4   N3    118.29  3.000
 X67  C11   C5   C6    119.26  3.000
 X67  C6    C5   C4    118.86  3.000
 X67  C11   C5   C4    121.88  3.000
 X67  H6    C6   C7    120.51  3.000
 X67  H6    C6   C5    119.42  3.000
 X67  C7    C6   C5    120.08  3.000
 X67  C9    C7   F8    118.90  3.000
 X67  F8    C7   C6    119.63  3.000
 X67  C9    C7   C6    121.47  3.000
 X67  H9    C9   C10   120.50  3.000
 X67  H9    C9   C7    120.39  3.000
 X67  C10   C9   C7    119.11  3.000
 X67  H10   C10  C11   118.49  3.000
 X67  H10   C10  C9    120.37  3.000
 X67  C11   C10  C9    121.14  3.000
 X67  O12   C11  C10   117.41  3.000
 X67  O12   C11  C5    123.65  3.000
 X67  C10   C11  C5    118.94  3.000
 X67  HO12  O12  C11   107.29  3.000
 X67  C14   N13  C4    115.51  3.000
 X67  N16   C14  N15   117.88  3.000
 X67  N15   C14  N13   117.27  3.000
 X67  N16   C14  N13   124.85  3.000
 X67  H215  N15  H115  119.48  3.000
 X67  H215  N15  C14   119.67  3.000
 X67  H115  N15  C14   120.85  3.000
 X67  C14   N16  C1    114.64  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
 X67  CONST_01  C5    C4   N3   C1   180.00  0.0  0
 X67  CONST_02  N13   C4   N3   C1     0.00  0.0  0
 X67  CONST_03  N13   C14  N16  C1     0.00  0.0  0
 X67  CONST_04  C11   C5   C4   N3   180.00  0.0  0
 X67  CONST_05  C6    C5   C4   N3     0.00  0.0  0
 X67  CONST_06  C14   N13  C4   N3     0.00  0.0  0
 X67  CONST_07  C14   N16  C1   N3     0.00  0.0  0
 X67  CONST_08  C10   C11  C5   C4   180.00  0.0  0
 X67  CONST_09  C7    C6   C5   C4   180.00  0.0  0
 X67  CONST_10  N16   C1   N3   C4     0.00  0.0  0
 X67  CONST_11  N16   C14  N13  C4     0.00  0.0  0
 X67  CONST_12  C9    C10  C11  C5     0.00  0.0  0
 X67  CONST_13  C9    C7   C6   C5     0.00  0.0  0
 X67  CONST_14  C14   N13  C4   C5   180.00  0.0  0
 X67  CONST_15  C10   C9   C7   C6     0.00  0.0  0
 X67  CONST_16  C10   C11  C5   C6     0.00  0.0  0
 X67  CONST_17  N13   C4   C5   C6   180.00  0.0  0
 X67  CONST_18  C11   C10  C9   C7     0.00  0.0  0
 X67  CONST_19  C11   C5   C6   C7     0.00  0.0  0
 X67  CONST_20  N13   C4   C5   C11    0.00  0.0  0
 X67  CONST_21  N15   C14  N16  C1   180.00  0.0  0
 X67  CONST_22  C4    N3   C1   N2   180.00  0.0  0
 X67  CONST_23  C14   N16  C1   N2   180.00  0.0  0
 X67  CONST_24  O12   C11  C5   C4     0.00  0.0  0
 X67  CONST_25  N15   C14  N13  C4   180.00  0.0  0
 X67  CONST_26  F8    C7   C6   C5   180.00  0.0  0
 X67  CONST_27  O12   C11  C5   C6   180.00  0.0  0
 X67  CONST_28  C10   C9   C7   F8   180.00  0.0  0
 X67  CONST_29  O12   C11  C10  C9   180.00  0.0  0
 X67  CONST_30  H6    C6   C5   C4     0.00  0.0  0
 X67  CONST_31  H10   C10  C11  C5   180.00  0.0  0
 X67  CONST_32  H9    C9   C7   C6   180.00  0.0  0
 X67  CONST_33  H1N2  N2   C1   N3   180.00  0.0  0
 X67  CONST_34  H2N2  N2   C1   N3     0.00  0.0  0
 X67  CONST_35  H115  N15  C14  N13    0.00  0.0  0
 X67  CONST_36  H215  N15  C14  N13  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
 X67  plan-1  C1    0.020
 X67  plan-1  N2    0.020
 X67  plan-1  N3    0.020
 X67  plan-1  C4    0.020
 X67  plan-1  C5    0.020
 X67  plan-1  N13   0.020
 X67  plan-1  C14   0.020
 X67  plan-1  N15   0.020
 X67  plan-1  N16   0.020
 X67  plan-2  C4    0.020
 X67  plan-2  C5    0.020
 X67  plan-2  C6    0.020
 X67  plan-2  C7    0.020
 X67  plan-2  F8    0.020
 X67  plan-2  C9    0.020
 X67  plan-2  C10   0.020
 X67  plan-2  C11   0.020
 X67  plan-2  O12   0.020
 X67  plan-2  H6    0.020
 X67  plan-2  H9    0.020
 X67  plan-2  H10   0.020
 X67  plan-3  C1    0.020
 X67  plan-3  N2    0.020
 X67  plan-3  H1N2  0.020
 X67  plan-3  H2N2  0.020
 X67  plan-4  C14   0.020
 X67  plan-4  N15   0.020
 X67  plan-4  H115  0.020
 X67  plan-4  H215  0.020

