# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:27:07 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(OCCOc2ccccc2)n1
#
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
 OA5  OA5  6-(2-phenoxyethoxy)-1,3,5-triazine-2,4-diamine  ligand  31  18  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_OA5
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
 OA5  N10   N  NH2   0  -0.812   4.6946   1.9495   0.7456
 OA5  C6    C  CR6   0   0.573   3.9654   0.8947   0.3789
 OA5  N8    N  N     0  -0.515   4.5841  -0.2744   0.2419
 OA5  C5    C  CR6   0   0.561   3.7955  -1.2827  -0.1339
 OA5  N9    N  NH2   0  -0.814   4.3571  -2.4853  -0.2763
 OA5  N2    N  N     0  -0.510   2.4812  -1.1889  -0.3724
 OA5  N3    N  N     0  -0.535   2.6547   1.1035   0.1705
 OA5  C1    C  CR6   0   0.600   1.9947   0.0264  -0.1988
 OA5  O4    O  O2    0  -0.449   0.6951   0.1198  -0.4360
 OA5  C7    C  CH2   0  -0.194   0.0594   1.3850  -0.2831
 OA5  C11   C  CH2   0  -0.220  -1.3908   1.2171  -0.6447
 OA5  O12   O  O2    0  -0.473  -1.9908   0.3546   0.3012
 OA5  C13   C  CR6   0   0.388  -3.3008   0.0600   0.1729
 OA5  C15   C  CR16  0  -0.346  -3.8343  -0.8028   1.1330
 OA5  C17   C  CR16  0  -0.240  -5.1702  -1.1592   1.0801
 OA5  C18   C  CR16  0  -0.282  -5.9966  -0.6672   0.0744
 OA5  C16   C  CR16  0  -0.241  -5.4626   0.1885  -0.8753
 OA5  C14   C  CR16  0  -0.383  -4.1217   0.5582  -0.8360
 OA5  H101  H  HNH2  0   0.403   5.6747   1.8485   0.9413
 OA5  H102  H  HNH2  0   0.404   4.2614   2.8446   0.8866
 OA5  H91N  H  HNH2  0   0.402   5.3488  -2.6000  -0.1657
 OA5  H92N  H  HNH2  0   0.402   3.8144  -3.2622  -0.6087
 OA5  H71C  H  HCH2  0   0.244   0.1645   1.7496   0.7412
 OA5  H72C  H  HCH2  0   0.247   0.5027   2.1279  -0.9493
 OA5  H111  H  HCH2  0   0.241  -1.8603   2.2069  -0.6313
 OA5  H112  H  HCH2  0   0.238  -1.4880   0.8172  -1.6604
 OA5  H15   H  HCR6  0   0.261  -3.1931  -1.1916   1.9144
 OA5  H14   H  HCR6  0   0.280  -3.7415   1.2287  -1.5947
 OA5  H17   H  HCR6  0   0.257  -5.5696  -1.8265   1.8332
 OA5  H18   H  HCR6  0   0.253  -7.0402  -0.9490   0.0344
 OA5  H16   H  HCR6  0   0.259  -6.0899   0.5830  -1.6644

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
 OA5  N10  C6    single    1.334  0.020  1.334
 OA5  C6   N8    aromatic  1.330  0.020  1.330
 OA5  C6   N3    aromatic  1.344  0.020  1.344
 OA5  N8   C5    aromatic  1.334  0.020  1.334
 OA5  C5   N9    single    1.335  0.020  1.335
 OA5  C5   N2    aromatic  1.339  0.020  1.339
 OA5  N2   C1    aromatic  1.320  0.020  1.320
 OA5  N3   C1    aromatic  1.316  0.020  1.316
 OA5  C1   O4    single    1.324  0.020  1.324
 OA5  O4   C7    single    1.424  0.020  1.424
 OA5  C7   C11   single    1.504  0.020  1.504
 OA5  C11  O12   single    1.414  0.020  1.414
 OA5  O12  C13   single    1.349  0.020  1.349
 OA5  C13  C15   aromatic  1.397  0.020  1.397
 OA5  C13  C14   aromatic  1.393  0.020  1.393
 OA5  C15  C17   aromatic  1.384  0.020  1.384
 OA5  C17  C18   aromatic  1.392  0.020  1.392
 OA5  C18  C16   aromatic  1.385  0.020  1.385
 OA5  C16  C14   aromatic  1.392  0.020  1.392
 OA5  N10  H101  single    0.860  0.020  1.020
 OA5  N10  H102  single    0.860  0.020  1.020
 OA5  N9   H91N  single    0.860  0.020  1.020
 OA5  N9   H92N  single    0.860  0.020  1.020
 OA5  C7   H71C  single    0.970  0.020  1.090
 OA5  C7   H72C  single    0.970  0.020  1.090
 OA5  C11  H111  single    0.970  0.020  1.090
 OA5  C11  H112  single    0.970  0.020  1.090
 OA5  C15  H15   single    0.930  0.020  1.080
 OA5  C14  H14   single    0.930  0.020  1.080
 OA5  C17  H17   single    0.930  0.020  1.080
 OA5  C18  H18   single    0.930  0.020  1.080
 OA5  C16  H16   single    0.930  0.020  1.080

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
 OA5  H102  N10  H101  118.88  3.000
 OA5  H102  N10  C6    120.51  3.000
 OA5  H101  N10  C6    120.50  3.000
 OA5  N3    C6   N8    125.07  3.000
 OA5  N3    C6   N10   116.95  3.000
 OA5  N8    C6   N10   117.98  3.000
 OA5  C5    N8   C6    114.74  3.000
 OA5  N2    C5   N9    117.20  3.000
 OA5  N2    C5   N8    125.27  3.000
 OA5  N9    C5   N8    117.54  3.000
 OA5  H92N  N9   H91N  118.79  3.000
 OA5  H92N  N9   C5    120.32  3.000
 OA5  H91N  N9   C5    120.43  3.000
 OA5  C1    N2   C5    113.75  3.000
 OA5  C1    N3   C6    113.93  3.000
 OA5  O4    C1   N3    118.99  3.000
 OA5  O4    C1   N2    113.76  3.000
 OA5  N3    C1   N2    127.25  3.000
 OA5  C7    O4   C1    118.78  3.000
 OA5  H72C  C7   H71C  107.82  3.000
 OA5  H72C  C7   C11   108.71  3.000
 OA5  H71C  C7   C11   110.82  3.000
 OA5  H72C  C7   O4    110.96  3.000
 OA5  H71C  C7   O4    110.74  3.000
 OA5  C11   C7   O4    107.78  3.000
 OA5  H112  C11  H111  107.64  3.000
 OA5  H112  C11  O12   111.09  3.000
 OA5  H111  C11  O12   111.17  3.000
 OA5  H112  C11  C7    110.43  3.000
 OA5  H111  C11  C7    108.02  3.000
 OA5  O12   C11  C7    108.45  3.000
 OA5  C13   O12  C11   118.80  3.000
 OA5  C14   C13  C15   119.58  3.000
 OA5  C14   C13  O12   124.27  3.000
 OA5  C15   C13  O12   116.14  3.000
 OA5  H15   C15  C17   120.45  3.000
 OA5  H15   C15  C13   119.44  3.000
 OA5  C17   C15  C13   120.11  3.000
 OA5  H17   C17  C18   120.11  3.000
 OA5  H17   C17  C15   119.23  3.000
 OA5  C18   C17  C15   120.66  3.000
 OA5  H18   C18  C16   120.49  3.000
 OA5  H18   C18  C17   120.50  3.000
 OA5  C16   C18  C17   119.01  3.000
 OA5  H16   C16  C14   118.83  3.000
 OA5  H16   C16  C18   120.10  3.000
 OA5  C14   C16  C18   121.08  3.000
 OA5  H14   C14  C16   118.92  3.000
 OA5  H14   C14  C13   121.52  3.000
 OA5  C16   C14  C13   119.56  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
 OA5  CONST_01  N2    C5   N8   C6     0.00   0.0  0
 OA5  CONST_02  N2    C1   N3   C6     0.00   0.0  0
 OA5  CONST_03  C1    N3   C6   N8     0.00   0.0  0
 OA5  CONST_04  C1    N2   C5   N8     0.00   0.0  0
 OA5  CONST_05  N3    C6   N8   C5     0.00   0.0  0
 OA5  CONST_06  N3    C1   N2   C5     0.00   0.0  0
 OA5  CONST_07  C18   C17  C15  C13    0.00   0.0  0
 OA5  CONST_08  C18   C16  C14  C13    0.00   0.0  0
 OA5  CONST_09  C16   C14  C13  C15    0.00   0.0  0
 OA5  CONST_10  C16   C18  C17  C15    0.00   0.0  0
 OA5  CONST_11  C14   C13  C15  C17    0.00   0.0  0
 OA5  CONST_12  C14   C16  C18  C17    0.00   0.0  0
 OA5  CONST_13  C5    N8   C6   N10  180.00   0.0  0
 OA5  CONST_14  C1    N3   C6   N10  180.00   0.0  0
 OA5  CONST_15  N9    C5   N8   C6   180.00   0.0  0
 OA5  CONST_16  O4    C1   N3   C6   180.00   0.0  0
 OA5  CONST_17  O4    C1   N2   C5   180.00   0.0  0
 OA5  CONST_18  C1    N2   C5   N9   180.00   0.0  0
 OA5  CONST_19  C17   C15  C13  O12  180.00   0.0  0
 OA5  CONST_20  C16   C14  C13  O12  180.00   0.0  0
 OA5  CONST_21  H17   C17  C15  C13  180.00   0.0  0
 OA5  CONST_22  H16   C16  C14  C13  180.00   0.0  0
 OA5  CONST_23  H14   C14  C13  C15  180.00   0.0  0
 OA5  CONST_24  H18   C18  C17  C15  180.00   0.0  0
 OA5  CONST_25  H15   C15  C17  C18  180.00   0.0  0
 OA5  CONST_26  H101  N10  C6   N8     0.00   0.0  0
 OA5  CONST_27  H102  N10  C6   N8   180.00   0.0  0
 OA5  CONST_28  H91N  N9   C5   N8     0.00   0.0  0
 OA5  CONST_29  H92N  N9   C5   N8   180.00   0.0  0
 OA5  Var_01    C15   C13  O12  C11  179.65  30.0  2
 OA5  Var_02    C11   C7   O4   C1   178.59  30.0  3
 OA5  Var_03    H111  C11  O12  C13   61.36  30.0  1
 OA5  Var_04    O12   C11  C7   O4    65.31  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
 OA5  plan-1  N10   0.020
 OA5  plan-1  C6    0.020
 OA5  plan-1  N8    0.020
 OA5  plan-1  C5    0.020
 OA5  plan-1  N9    0.020
 OA5  plan-1  N2    0.020
 OA5  plan-1  N3    0.020
 OA5  plan-1  C1    0.020
 OA5  plan-1  O4    0.020
 OA5  plan-2  O12   0.020
 OA5  plan-2  C13   0.020
 OA5  plan-2  C15   0.020
 OA5  plan-2  C17   0.020
 OA5  plan-2  C18   0.020
 OA5  plan-2  C16   0.020
 OA5  plan-2  C14   0.020
 OA5  plan-2  H15   0.020
 OA5  plan-2  H14   0.020
 OA5  plan-2  H17   0.020
 OA5  plan-2  H18   0.020
 OA5  plan-2  H16   0.020
 OA5  plan-3  N10   0.020
 OA5  plan-3  C6    0.020
 OA5  plan-3  H101  0.020
 OA5  plan-3  H102  0.020
 OA5  plan-4  C5    0.020
 OA5  plan-4  N9    0.020
 OA5  plan-4  H91N  0.020
 OA5  plan-4  H92N  0.020

