# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 16:52:39 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(O)=O
#
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
 A45  A45  '3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)benzoic acid'  ligand  27  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A45
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
 A45  N1    N  NH2    0  -0.813  -2.1750   0.0422   5.0807
 A45  C2    C  CR6    0   0.562  -1.2918  -0.0070   4.0764
 A45  N3    N  N      0  -0.484   0.0125  -0.1128   4.4791
 A45  C4    C  CR6    0   0.521   0.9526  -0.1615   3.5893
 A45  O5    O  OH1    0  -0.570   2.1944  -0.2638   4.0180
 A45  C6    C  CR56   0  -0.048   0.5986  -0.1016   2.2181
 A45  N7    N  N      0  -0.252   1.2896  -0.1239   1.0836
 A45  N8    N  NR5    0  -0.232   0.3647  -0.0301   0.1739
 A45  N9    N  N      0  -0.312  -0.8866   0.0515   0.5976
 A45  C10   C  CR56   0   0.373  -0.7688   0.0069   1.9219
 A45  N11   N  N      0  -0.500  -1.7445   0.0556   2.8362
 A45  C12   C  CR6    0   0.423   0.6799  -0.0141  -1.2078
 A45  C13   C  CR16   0  -0.314   2.0119   0.0096  -1.6038
 A45  C14   C  CR16   0  -0.233   2.3011   0.0244  -2.9584
 A45  C15   C  CR16   0  -0.293   1.2816   0.0180  -3.9004
 A45  C16   C  CR6    0  -0.088  -0.0504  -0.0046  -3.4993
 A45  C17   C  CR16   0  -0.356  -0.3467  -0.0214  -2.1411
 A45  C18   C  C      0   0.410  -1.1801  -0.0127  -4.5265
 A45  O19   O  OC    -1  -0.589  -0.8379  -0.0011  -5.7228
 A45  O20   O  O      0  -0.587  -2.3403  -0.0307  -4.0753
 A45  HN11  H  HNH2   0   0.404  -1.8690  -0.0358   6.0337
 A45  HN12  H  HNH2   0   0.403  -3.1602   0.0768   4.8894
 A45  HO5   H  HOH1   0   0.498   2.8228  -0.2891   3.2842
 A45  H13   H  HCR6   0   0.285   2.8090   0.0183  -0.8746
 A45  H14   H  HCR6   0   0.262   3.3353   0.0444  -3.2763
 A45  H15   H  HCR6   0   0.253   1.5197   0.0327  -4.9552
 A45  H17   H  HCR6   0   0.275  -1.3782  -0.0411  -1.8212

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
 A45  N1   C2    single    1.338  0.020  1.338
 A45  N1   HN11  single    0.860  0.020  1.020
 A45  N1   HN12  single    0.860  0.020  1.020
 A45  C2   N3    aromatic  1.369  0.020  1.369
 A45  C2   N11   aromatic  1.322  0.020  1.322
 A45  N3   C4    aromatic  1.295  0.020  1.295
 A45  C4   O5    single    1.318  0.020  1.318
 A45  C4   C6    aromatic  1.418  0.020  1.418
 A45  O5   HO5   single    0.850  0.020  0.980
 A45  C6   N7    aromatic  1.329  0.020  1.329
 A45  C6   C10   aromatic  1.403  0.020  1.403
 A45  N7   N8    aromatic  1.301  0.020  1.301
 A45  N8   N9    aromatic  1.324  0.020  1.324
 A45  N8   C12   single    1.417  0.020  1.417
 A45  N9   C10   aromatic  1.330  0.020  1.330
 A45  C10  N11   aromatic  1.338  0.020  1.338
 A45  C12  C13   aromatic  1.390  0.020  1.390
 A45  C12  C17   aromatic  1.387  0.020  1.387
 A45  C13  C14   aromatic  1.385  0.020  1.385
 A45  C13  H13   single    0.930  0.020  1.080
 A45  C14  C15   aromatic  1.388  0.020  1.388
 A45  C14  H14   single    0.930  0.020  1.080
 A45  C15  C16   aromatic  1.391  0.020  1.391
 A45  C15  H15   single    0.930  0.020  1.080
 A45  C16  C17   aromatic  1.390  0.020  1.390
 A45  C16  C18   single    1.527  0.020  1.527
 A45  C17  H17   single    0.930  0.020  1.080
 A45  C18  O19   deloc     1.244  0.020  1.244
 A45  C18  O20   deloc     1.245  0.020  1.245

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
 A45  HN12  N1   HN11  118.85  3.000
 A45  HN12  N1   C2    120.38  3.000
 A45  HN11  N1   C2    120.55  3.000
 A45  N11   C2   N3    127.29  3.000
 A45  N11   C2   N1    118.45  3.000
 A45  N3    C2   N1    114.26  3.000
 A45  C4    N3   C2    119.49  3.000
 A45  C6    C4   O5    123.60  3.000
 A45  C6    C4   N3    118.79  3.000
 A45  O5    C4   N3    117.61  3.000
 A45  HO5   O5   C4    111.59  3.000
 A45  C10   C6   N7    109.14  3.000
 A45  C10   C6   C4    116.80  3.000
 A45  N7    C6   C4    134.06  3.000
 A45  N8    N7   C6    103.07  3.000
 A45  C12   N8   N9    121.44  3.000
 A45  C12   N8   N7    121.64  3.000
 A45  N9    N8   N7    116.92  3.000
 A45  C10   N9   N8    103.47  3.000
 A45  N11   C10  N9    127.91  3.000
 A45  N11   C10  C6    124.69  3.000
 A45  N9    C10  C6    107.40  3.000
 A45  C10   N11  C2    112.94  3.000
 A45  C17   C12  C13   121.17  3.000
 A45  C17   C12  N8    119.42  3.000
 A45  C13   C12  N8    119.41  3.000
 A45  H13   C13  C14   120.39  3.000
 A45  H13   C13  C12   121.00  3.000
 A45  C14   C13  C12   118.61  3.000
 A45  H14   C14  C15   120.18  3.000
 A45  H14   C14  C13   119.14  3.000
 A45  C15   C14  C13   120.68  3.000
 A45  H15   C15  C16   119.49  3.000
 A45  H15   C15  C14   120.01  3.000
 A45  C16   C15  C14   120.50  3.000
 A45  C18   C16  C17   119.97  3.000
 A45  C18   C16  C15   120.96  3.000
 A45  C17   C16  C15   119.07  3.000
 A45  H17   C17  C16   119.54  3.000
 A45  H17   C17  C12   120.50  3.000
 A45  C16   C17  C12   119.96  3.000
 A45  O20   C18  O19   127.22  3.000
 A45  O20   C18  C16   116.47  3.000
 A45  O19   C18  C16   116.31  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
 A45  CONST_01  C6    C4   N3   C2     0.00   0.0  0
 A45  CONST_02  C6    C10  N11  C2     0.00   0.0  0
 A45  CONST_03  N9    C10  N11  C2   180.00   0.0  0
 A45  CONST_04  C10   N11  C2   N3     0.00   0.0  0
 A45  CONST_05  N7    C6   C4   N3   180.00   0.0  0
 A45  CONST_06  C10   C6   C4   N3     0.00   0.0  0
 A45  CONST_07  N11   C2   N3   C4     0.00   0.0  0
 A45  CONST_08  N8    N7   C6   C4   180.00   0.0  0
 A45  CONST_09  N9    C10  C6   C4   180.00   0.0  0
 A45  CONST_10  N11   C10  C6   C4     0.00   0.0  0
 A45  CONST_11  N9    N8   N7   C6     0.00   0.0  0
 A45  CONST_12  C12   N8   N7   C6   180.00   0.0  0
 A45  CONST_13  N8    N9   C10  C6     0.00   0.0  0
 A45  CONST_14  N9    C10  C6   N7     0.00   0.0  0
 A45  CONST_15  N11   C10  C6   N7   180.00   0.0  0
 A45  CONST_16  C10   N9   N8   N7     0.00   0.0  0
 A45  CONST_17  C13   C12  N8   N7     0.00   0.0  0
 A45  CONST_18  C17   C12  N8   N7   180.00   0.0  0
 A45  CONST_19  C10   C6   N7   N8     0.00   0.0  0
 A45  CONST_20  N11   C10  N9   N8   180.00   0.0  0
 A45  CONST_21  C14   C13  C12  N8   180.00   0.0  0
 A45  CONST_22  C16   C17  C12  N8   180.00   0.0  0
 A45  CONST_23  C13   C12  N8   N9   180.00   0.0  0
 A45  CONST_24  C17   C12  N8   N9     0.00   0.0  0
 A45  CONST_25  C12   N8   N9   C10  180.00   0.0  0
 A45  CONST_26  C15   C14  C13  C12    0.00   0.0  0
 A45  CONST_27  C15   C16  C17  C12    0.00   0.0  0
 A45  CONST_28  C16   C17  C12  C13    0.00   0.0  0
 A45  CONST_29  C16   C15  C14  C13    0.00   0.0  0
 A45  CONST_30  C17   C12  C13  C14    0.00   0.0  0
 A45  CONST_31  C17   C16  C15  C14    0.00   0.0  0
 A45  CONST_32  C4    N3   C2   N1   180.00   0.0  0
 A45  CONST_33  C10   N11  C2   N1   180.00   0.0  0
 A45  CONST_34  O5    C4   N3   C2   180.00   0.0  0
 A45  CONST_35  N7    C6   C4   O5     0.00   0.0  0
 A45  CONST_36  C10   C6   C4   O5   180.00   0.0  0
 A45  CONST_37  C18   C16  C17  C12  180.00   0.0  0
 A45  CONST_38  C18   C16  C15  C14  180.00   0.0  0
 A45  CONST_39  H13   C13  C12  N8     0.00   0.0  0
 A45  CONST_40  H17   C17  C12  N8     0.00   0.0  0
 A45  CONST_41  H14   C14  C13  C12  180.00   0.0  0
 A45  CONST_42  H15   C15  C14  C13  180.00   0.0  0
 A45  CONST_43  HN11  N1   C2   N3     0.00   0.0  0
 A45  CONST_44  HN12  N1   C2   N3   180.00   0.0  0
 A45  Var_01    O19   C18  C16  C15    0.16  30.0  2

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
 A45  plan-1  N8    0.020
 A45  plan-1  C12   0.020
 A45  plan-1  C13   0.020
 A45  plan-1  C14   0.020
 A45  plan-1  C15   0.020
 A45  plan-1  C16   0.020
 A45  plan-1  C17   0.020
 A45  plan-1  C18   0.020
 A45  plan-1  H13   0.020
 A45  plan-1  H14   0.020
 A45  plan-1  H15   0.020
 A45  plan-1  H17   0.020
 A45  plan-2  N1    0.020
 A45  plan-2  C2    0.020
 A45  plan-2  N3    0.020
 A45  plan-2  C4    0.020
 A45  plan-2  O5    0.020
 A45  plan-2  C6    0.020
 A45  plan-2  N7    0.020
 A45  plan-2  N8    0.020
 A45  plan-2  N9    0.020
 A45  plan-2  C10   0.020
 A45  plan-2  N11   0.020
 A45  plan-2  C12   0.020
 A45  plan-3  N1    0.020
 A45  plan-3  C2    0.020
 A45  plan-3  HN11  0.020
 A45  plan-3  HN12  0.020
 A45  plan-4  C16   0.020
 A45  plan-4  C18   0.020
 A45  plan-4  O19   0.020
 A45  plan-4  O20   0.020

