# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 16:56:00 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1nc2ccccc2c3nc(N)nn13
#
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
 H05  H05  5-propyl[1,2,4]triazolo[1,5-c]quinazolin-2-amine  ligand  30  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H05
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
 H05  C1    C  CR56  0   0.571  -0.7680   1.0279   0.0348
 H05  N2    N  N     0  -0.429   0.5643   0.7636   0.0384
 H05  N3    N  N     0  -0.506  -0.9623   2.3257   0.0460
 H05  N4    N  N     0  -0.326   1.2637   1.9183   0.0476
 H05  C5    C  CR6   0   0.504   1.0902  -0.5016   0.0248
 H05  N6    N  N     0  -0.470   0.3081  -1.5230   0.0093
 H05  C7    C  CR5   0   0.508   0.3010   2.8228   0.0539
 H05  C8    C  CR66  0  -0.031  -1.6603  -0.0798   0.0207
 H05  C9    C  CR66  0   0.217  -1.0530  -1.3509   0.0075
 H05  N10   N  NH2   0  -0.850   0.5409   4.1549   0.1181
 H05  C11   C  CR16  0  -0.296  -3.0549   0.0499   0.0196
 H05  C12   C  CH2   0  -0.520   2.5773  -0.6202   0.0304
 H05  C13   C  CR16  0  -0.308  -1.8773  -2.4876  -0.0081
 H05  C14   C  CH2   0  -0.421   3.0850  -2.0528  -0.0156
 H05  C15   C  CR16  0  -0.259  -3.8401  -1.0786   0.0049
 H05  C16   C  CR16  0  -0.242  -3.2460  -2.3496  -0.0094
 H05  C17   C  CH3   0  -0.666   4.6064  -2.1012   0.0002
 H05  HN10  H  HNH2  0   0.394   1.4594   4.4589  -0.1606
 H05  HN1A  H  HNH2  0   0.395  -0.2003   4.7483  -0.2164
 H05  H11   H  HCR6  0   0.266  -3.5005   1.0360   0.0309
 H05  H12   H  HCH2  0   0.268   2.9709  -0.0499  -0.8178
 H05  H12A  H  HCH2  0   0.269   2.9580  -0.1098   0.9217
 H05  H13   H  HCR6  0   0.266  -1.4152  -3.4663  -0.0191
 H05  H14   H  HCH2  0   0.228   2.6873  -2.6116   0.8336
 H05  H14A  H  HCH2  0   0.227   2.7076  -2.5471  -0.9130
 H05  H15   H  HCR6  0   0.268  -4.9179  -0.9886   0.0045
 H05  H16   H  HCR6  0   0.269  -3.8741  -3.2305  -0.0216
 H05  H17   H  HCH3  0   0.221   5.0093  -1.6511   0.9091
 H05  H17A  H  HCH3  0   0.233   4.9655  -3.1295  -0.0469
 H05  H17B  H  HCH3  0   0.220   5.0303  -1.5638  -0.8499

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
 H05  N2   C1    aromatic  1.358  0.020  1.358
 H05  N3   C1    aromatic  1.312  0.020  1.312
 H05  C1   C8    aromatic  1.422  0.020  1.422
 H05  N4   N2    aromatic  1.350  0.020  1.350
 H05  N2   C5    aromatic  1.370  0.020  1.370
 H05  C7   N3    aromatic  1.358  0.020  1.358
 H05  N4   C7    aromatic  1.321  0.020  1.321
 H05  C12  C5    single    1.492  0.020  1.492
 H05  C5   N6    aromatic  1.287  0.020  1.287
 H05  N6   C9    aromatic  1.372  0.020  1.372
 H05  N10  C7    single    1.355  0.020  1.355
 H05  C8   C9    aromatic  1.409  0.020  1.409
 H05  C8   C11   aromatic  1.401  0.020  1.401
 H05  C9   C13   aromatic  1.404  0.020  1.404
 H05  N10  HN10  single    0.890  0.020  1.040
 H05  N10  HN1A  single    0.890  0.020  1.040
 H05  C11  C15   aromatic  1.375  0.020  1.375
 H05  C11  H11   single    0.930  0.020  1.080
 H05  C12  C14   single    1.521  0.020  1.521
 H05  C12  H12   single    0.970  0.020  1.090
 H05  C12  H12A  single    0.970  0.020  1.090
 H05  C13  C16   aromatic  1.376  0.020  1.376
 H05  C13  H13   single    0.930  0.020  1.080
 H05  C14  C17   single    1.522  0.020  1.522
 H05  C14  H14   single    0.970  0.020  1.090
 H05  C14  H14A  single    0.970  0.020  1.090
 H05  C15  C16   aromatic  1.403  0.020  1.403
 H05  C15  H15   single    0.930  0.020  1.080
 H05  C16  H16   single    0.930  0.020  1.080
 H05  C17  H17   single    0.970  0.020  1.090
 H05  C17  H17A  single    0.970  0.020  1.090
 H05  C17  H17B  single    0.970  0.020  1.090

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
 H05  C8    C1   N3    132.63  3.000
 H05  C8    C1   N2    117.64  3.000
 H05  N3    C1   N2    109.73  3.000
 H05  C5    N2   N4    126.23  3.000
 H05  C5    N2   C1    123.78  3.000
 H05  N4    N2   C1    109.99  3.000
 H05  C7    N3   C1    102.97  3.000
 H05  C7    N4   N2    102.01  3.000
 H05  C12   C5   N6    122.89  3.000
 H05  N6    C5   N2    119.99  3.000
 H05  C12   C5   N2    117.12  3.000
 H05  C9    N6   C5    120.24  3.000
 H05  N10   C7   N4    122.98  3.000
 H05  N10   C7   N3    121.67  3.000
 H05  N4    C7   N3    115.30  3.000
 H05  C11   C8   C9    120.84  3.000
 H05  C11   C8   C1    123.54  3.000
 H05  C9    C8   C1    115.61  3.000
 H05  C13   C9   C8    118.52  3.000
 H05  C13   C9   N6    118.74  3.000
 H05  C8    C9   N6    122.74  3.000
 H05  HN1A  N10  HN10  113.68  3.000
 H05  HN1A  N10  C7    115.68  3.000
 H05  HN10  N10  C7    116.44  3.000
 H05  H11   C11  C15   120.86  3.000
 H05  H11   C11  C8    119.62  3.000
 H05  C15   C11  C8    119.51  3.000
 H05  H12A  C12  H12   105.23  3.000
 H05  H12A  C12  C14   110.33  3.000
 H05  H12   C12  C14   110.31  3.000
 H05  H12A  C12  C5    108.21  3.000
 H05  H12   C12  C5    108.30  3.000
 H05  C14   C12  C5    114.05  3.000
 H05  H13   C13  C16   121.03  3.000
 H05  H13   C13  C9    118.78  3.000
 H05  C16   C13  C9    120.19  3.000
 H05  H14A  C14  H14   106.37  3.000
 H05  H14A  C14  C17   109.85  3.000
 H05  H14   C14  C17   109.86  3.000
 H05  H14A  C14  C12   109.63  3.000
 H05  H14   C14  C12   109.70  3.000
 H05  C17   C14  C12   111.30  3.000
 H05  H15   C15  C16   119.82  3.000
 H05  H15   C15  C11   120.05  3.000
 H05  C16   C15  C11   120.13  3.000
 H05  H16   C16  C15   119.47  3.000
 H05  H16   C16  C13   119.73  3.000
 H05  C15   C16  C13   120.80  3.000
 H05  H17B  C17  H17A  107.63  3.000
 H05  H17B  C17  H17   107.59  3.000
 H05  H17A  C17  H17   107.66  3.000
 H05  H17B  C17  C14   111.37  3.000
 H05  H17A  C17  C14   111.02  3.000
 H05  H17   C17  C14   111.37  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
 H05  CONST_01  C7   N4   N2   C1      0.00   0.0  0
 H05  CONST_02  N6   C5   N2   C1      0.00   0.0  0
 H05  CONST_03  N4   C7   N3   C1      0.00   0.0  0
 H05  CONST_04  N6   C9   C8   C1      0.00   0.0  0
 H05  CONST_05  C13  C9   C8   C1    180.00   0.0  0
 H05  CONST_06  C15  C11  C8   C1    180.00   0.0  0
 H05  CONST_07  C7   N3   C1   N2      0.00   0.0  0
 H05  CONST_08  C9   C8   C1   N2      0.00   0.0  0
 H05  CONST_09  C11  C8   C1   N2    180.00   0.0  0
 H05  CONST_10  N3   C7   N4   N2      0.00   0.0  0
 H05  CONST_11  C9   N6   C5   N2      0.00   0.0  0
 H05  CONST_12  N4   N2   C1   N3      0.00   0.0  0
 H05  CONST_13  C5   N2   C1   N3    180.00   0.0  0
 H05  CONST_14  C9   C8   C1   N3    180.00   0.0  0
 H05  CONST_15  C11  C8   C1   N3      0.00   0.0  0
 H05  CONST_16  C8   C1   N2   N4    180.00   0.0  0
 H05  CONST_17  N6   C5   N2   N4    180.00   0.0  0
 H05  CONST_18  C8   C1   N2   C5      0.00   0.0  0
 H05  CONST_19  C7   N4   N2   C5    180.00   0.0  0
 H05  CONST_20  C8   C9   N6   C5      0.00   0.0  0
 H05  CONST_21  C13  C9   N6   C5    180.00   0.0  0
 H05  CONST_22  C11  C8   C9   N6    180.00   0.0  0
 H05  CONST_23  C16  C13  C9   N6    180.00   0.0  0
 H05  CONST_24  C8   C1   N3   C7    180.00   0.0  0
 H05  CONST_25  C16  C13  C9   C8      0.00   0.0  0
 H05  CONST_26  C16  C15  C11  C8      0.00   0.0  0
 H05  CONST_27  C15  C11  C8   C9      0.00   0.0  0
 H05  CONST_28  C15  C16  C13  C9      0.00   0.0  0
 H05  CONST_29  C13  C9   C8   C11     0.00   0.0  0
 H05  CONST_30  C13  C16  C15  C11     0.00   0.0  0
 H05  CONST_31  C12  C5   N2   C1    180.00   0.0  0
 H05  CONST_32  N10  C7   N3   C1    180.00   0.0  0
 H05  CONST_33  N10  C7   N4   N2    180.00   0.0  0
 H05  CONST_34  C12  C5   N2   N4      0.00   0.0  0
 H05  CONST_35  C12  C5   N6   C9    180.00   0.0  0
 H05  CONST_36  H11  C11  C8   C1      0.00   0.0  0
 H05  CONST_37  H13  C13  C9   N6      0.00   0.0  0
 H05  CONST_38  H15  C15  C11  C8    180.00   0.0  0
 H05  CONST_39  H16  C16  C13  C9    180.00   0.0  0
 H05  Var_01    C14  C12  C5   N2   -178.76  30.0  2
 H05  Var_02    C17  C14  C12  C5   -179.70  30.0  3
 H05  Var_03    H17  C17  C14  C12    60.83  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
 H05  plan-1  C1    0.020
 H05  plan-1  N2    0.020
 H05  plan-1  N3    0.020
 H05  plan-1  N4    0.020
 H05  plan-1  C5    0.020
 H05  plan-1  N6    0.020
 H05  plan-1  C7    0.020
 H05  plan-1  C8    0.020
 H05  plan-1  C9    0.020
 H05  plan-1  N10   0.020
 H05  plan-1  C11   0.020
 H05  plan-1  C12   0.020
 H05  plan-1  C13   0.020
 H05  plan-1  C15   0.020
 H05  plan-1  C16   0.020
 H05  plan-1  H11   0.020
 H05  plan-1  H13   0.020
 H05  plan-1  H15   0.020
 H05  plan-1  H16   0.020
 H05  plan-2  C7    0.020
 H05  plan-2  N10   0.020
 H05  plan-2  HN10  0.020
 H05  plan-2  HN1A  0.020

