# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:11:11 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: 7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(Cc2ccccc2)c3[nH]nnc3n1
#
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
 7GD  7GD  7-benzyl-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  28  17  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7GD
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
 7GD  C05  C  CR16  0  -0.276  -18.8722  -52.0369  41.1944
 7GD  C06  C  CR16  0  -0.480  -19.0954  -48.3235  42.4274
 7GD  C01  C  CR16  0  -0.266  -19.8033  -54.2025  40.7069
 7GD  N14  N  N     0  -0.484  -20.4518  -47.0179  40.9006
 7GD  C11  C  CR6   0   0.461  -19.3947  -47.1370  41.6787
 7GD  C02  C  CR16  0  -0.239  -20.6291  -54.0901  41.8156
 7GD  C03  C  CR16  0  -0.239  -18.9237  -53.1708  40.3984
 7GD  C04  C  CR16  0  -0.329  -20.5756  -52.9514  42.6120
 7GD  C07  C  CR6   0   0.094  -19.6973  -51.9154  42.3114
 7GD  C08  C  CR6   0   0.239  -19.9045  -49.4252  42.3829
 7GD  C09  C  CR56  0   0.238  -21.0210  -49.2846  41.5384
 7GD  C10  C  CR56  0   0.265  -21.2368  -48.0986  40.8476
 7GD  N13  N  NR15  0  -0.526  -22.0641  -50.0590  41.1657
 7GD  N15  N  N     0  -0.063  -22.8491  -49.4116  40.3263
 7GD  N16  N  N     0  -0.341  -22.3769  -48.2332  40.1191
 7GD  H1   H  HCR6  0   0.251  -18.1846  -51.2371  40.9439
 7GD  H2   H  HCR6  0   0.277  -18.2043  -48.3360  43.0430
 7GD  H3   H  HCR6  0   0.258  -19.8440  -55.0869  40.0844
 7GD  H4   H  HCR6  0   0.258  -21.3184  -54.8870  42.0636
 7GD  H5   H  HCR6  0   0.258  -18.2775  -53.2494  39.5336
 7GD  H6   H  HCR6  0   0.260  -21.2256  -52.8689  43.4757
 7GD  H7   H  HCH2  0   0.285  -20.3822  -50.7496  43.9682
 7GD  H8   H  HCH2  0   0.284  -18.6659  -50.5927  43.6536
 7GD  H9   H  HNR5  0   0.432  -22.2890  -51.0074  41.4284
 7GD  H10  H  HNH2  0   0.387  -18.8442  -45.2082  41.3932
 7GD  H11  H  HNH2  0   0.396  -17.8985  -46.0400  42.5266
 7GD  C12  C  CH2   0  -0.565  -19.6408  -50.6745  43.1679
 7GD  N17  N  NH2   0  -0.837  -18.5214  -46.0968  41.7390

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
 7GD  C01  C03  aromatic  1.390  0.020  1.390
 7GD  C01  C02  aromatic  1.387  0.020  1.387
 7GD  N14  C10  aromatic  1.337  0.020  1.337
 7GD  N14  C11  aromatic  1.318  0.020  1.318
 7GD  N16  C10  aromatic  1.360  0.020  1.360
 7GD  N16  N15  aromatic  1.286  0.020  1.286
 7GD  C03  C05  aromatic  1.386  0.020  1.386
 7GD  N17  C11  single    1.360  0.020  1.360
 7GD  C02  C04  aromatic  1.391  0.020  1.391
 7GD  C10  C09  aromatic  1.389  0.020  1.389
 7GD  C11  C06  aromatic  1.435  0.020  1.435
 7GD  N15  N13  aromatic  1.319  0.020  1.319
 7GD  C05  C07  aromatic  1.394  0.020  1.394
 7GD  C09  N13  aromatic  1.352  0.020  1.352
 7GD  C09  C08  aromatic  1.407  0.020  1.407
 7GD  C04  C07  aromatic  1.391  0.020  1.391
 7GD  C06  C08  aromatic  1.368  0.020  1.368
 7GD  C07  C12  single    1.509  0.020  1.509
 7GD  C08  C12  single    1.499  0.020  1.499
 7GD  C05  H1   single    0.930  0.020  1.080
 7GD  C06  H2   single    0.930  0.020  1.080
 7GD  C01  H3   single    0.930  0.020  1.080
 7GD  C02  H4   single    0.930  0.020  1.080
 7GD  C03  H5   single    0.930  0.020  1.080
 7GD  C04  H6   single    0.930  0.020  1.080
 7GD  C12  H7   single    0.970  0.020  1.090
 7GD  C12  H8   single    0.970  0.020  1.090
 7GD  N13  H9   single    0.860  0.020  1.020
 7GD  N17  H10  single    0.890  0.020  1.040
 7GD  N17  H11  single    0.890  0.020  1.040

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
 7GD  H1   C05  C07  119.75  3.000
 7GD  H1   C05  C03  119.63  3.000
 7GD  C07  C05  C03  120.62  3.000
 7GD  H2   C06  C08  119.72  3.000
 7GD  H2   C06  C11  118.55  3.000
 7GD  C08  C06  C11  121.73  3.000
 7GD  H3   C01  C03  120.17  3.000
 7GD  H3   C01  C02  120.24  3.000
 7GD  C03  C01  C02  119.60  3.000
 7GD  C10  N14  C11  114.92  3.000
 7GD  N17  C11  N14  118.18  3.000
 7GD  N17  C11  C06  118.40  3.000
 7GD  N14  C11  C06  123.38  3.000
 7GD  H4   C02  C04  119.75  3.000
 7GD  H4   C02  C01  120.17  3.000
 7GD  C04  C02  C01  120.08  3.000
 7GD  H5   C03  C01  120.07  3.000
 7GD  H5   C03  C05  119.73  3.000
 7GD  C01  C03  C05  120.20  3.000
 7GD  H6   C04  C07  119.60  3.000
 7GD  H6   C04  C02  119.70  3.000
 7GD  C07  C04  C02  120.69  3.000
 7GD  C12  C07  C04  120.90  3.000
 7GD  C12  C07  C05  120.29  3.000
 7GD  C04  C07  C05  118.81  3.000
 7GD  C09  C08  C12  122.50  3.000
 7GD  C12  C08  C06  123.39  3.000
 7GD  C09  C08  C06  114.11  3.000
 7GD  N13  C09  C10  103.43  3.000
 7GD  N13  C09  C08  136.11  3.000
 7GD  C10  C09  C08  120.47  3.000
 7GD  N16  C10  C09  108.19  3.000
 7GD  C09  C10  N14  125.39  3.000
 7GD  N16  C10  N14  126.42  3.000
 7GD  H9   N13  N15  119.61  3.000
 7GD  H9   N13  C09  129.69  3.000
 7GD  N15  N13  C09  110.70  3.000
 7GD  N16  N15  N13  109.49  3.000
 7GD  N15  N16  C10  108.19  3.000
 7GD  H8   C12  H7   106.55  3.000
 7GD  H8   C12  C08  109.12  3.000
 7GD  H7   C12  C08  108.74  3.000
 7GD  H8   C12  C07  110.33  3.000
 7GD  H7   C12  C07  109.48  3.000
 7GD  C08  C12  C07  112.43  3.000
 7GD  H11  N17  H10  114.70  3.000
 7GD  H11  N17  C11  118.41  3.000
 7GD  H10  N17  C11  117.01  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
 7GD  CONST_01  C02  C01  C03  C05     0.00   0.0  0
 7GD  CONST_02  C02  C04  C07  C05     0.00   0.0  0
 7GD  CONST_03  C10  N14  C11  C06     0.00   0.0  0
 7GD  CONST_04  C10  C09  C08  C06     0.00   0.0  0
 7GD  CONST_05  N13  C09  C08  C06   180.00   0.0  0
 7GD  CONST_06  C07  C05  C03  C01     0.00   0.0  0
 7GD  CONST_07  C07  C04  C02  C01     0.00   0.0  0
 7GD  CONST_08  N15  N16  C10  N14   180.00   0.0  0
 7GD  CONST_09  N13  C09  C10  N14   180.00   0.0  0
 7GD  CONST_10  C08  C09  C10  N14     0.00   0.0  0
 7GD  CONST_11  C08  C06  C11  N14     0.00   0.0  0
 7GD  CONST_12  N16  C10  N14  C11   180.00   0.0  0
 7GD  CONST_13  C09  C10  N14  C11     0.00   0.0  0
 7GD  CONST_14  C09  C08  C06  C11     0.00   0.0  0
 7GD  CONST_15  C04  C02  C01  C03     0.00   0.0  0
 7GD  CONST_16  C04  C07  C05  C03     0.00   0.0  0
 7GD  CONST_17  N16  C10  C09  C08   180.00   0.0  0
 7GD  CONST_18  N15  N13  C09  C08   180.00   0.0  0
 7GD  CONST_19  N15  N16  C10  C09     0.00   0.0  0
 7GD  CONST_20  N16  N15  N13  C09     0.00   0.0  0
 7GD  CONST_21  N13  N15  N16  C10     0.00   0.0  0
 7GD  CONST_22  N15  N13  C09  C10     0.00   0.0  0
 7GD  CONST_23  N16  C10  C09  N13     0.00   0.0  0
 7GD  CONST_24  C12  C08  C06  C11   180.00   0.0  0
 7GD  CONST_25  C12  C07  C04  C02   180.00   0.0  0
 7GD  CONST_26  C12  C07  C05  C03   180.00   0.0  0
 7GD  CONST_27  C10  C09  C08  C12   180.00   0.0  0
 7GD  CONST_28  N13  C09  C08  C12     0.00   0.0  0
 7GD  CONST_29  N17  C11  C06  C08   180.00   0.0  0
 7GD  CONST_30  N17  C11  N14  C10   180.00   0.0  0
 7GD  CONST_31  H3   C01  C03  C05   180.00   0.0  0
 7GD  CONST_32  H6   C04  C07  C05   180.00   0.0  0
 7GD  CONST_33  H1   C05  C03  C01   180.00   0.0  0
 7GD  CONST_34  H2   C06  C11  N14   180.00   0.0  0
 7GD  CONST_35  H5   C03  C01  C02   180.00   0.0  0
 7GD  CONST_36  H4   C02  C01  C03   180.00   0.0  0
 7GD  CONST_37  H9   N13  C09  C08     0.00   0.0  0
 7GD  CONST_38  H10  N17  C11  C06   180.00   0.0  0
 7GD  Var_01    C08  C12  C07  C05    56.95  30.0  2
 7GD  Var_02    C07  C12  C08  C06  -129.72  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
 7GD  plan-1  C05  0.020
 7GD  plan-1  C01  0.020
 7GD  plan-1  C02  0.020
 7GD  plan-1  C03  0.020
 7GD  plan-1  C04  0.020
 7GD  plan-1  C07  0.020
 7GD  plan-1  H1   0.020
 7GD  plan-1  H3   0.020
 7GD  plan-1  H4   0.020
 7GD  plan-1  H5   0.020
 7GD  plan-1  H6   0.020
 7GD  plan-1  C12  0.020
 7GD  plan-2  C06  0.020
 7GD  plan-2  N14  0.020
 7GD  plan-2  C11  0.020
 7GD  plan-2  C08  0.020
 7GD  plan-2  C09  0.020
 7GD  plan-2  C10  0.020
 7GD  plan-2  N13  0.020
 7GD  plan-2  N15  0.020
 7GD  plan-2  N16  0.020
 7GD  plan-2  H2   0.020
 7GD  plan-2  H9   0.020
 7GD  plan-2  C12  0.020
 7GD  plan-2  N17  0.020
 7GD  plan-3  C11  0.020
 7GD  plan-3  H10  0.020
 7GD  plan-3  H11  0.020
 7GD  plan-3  N17  0.020

