# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:25:31 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: 2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2c(Cc3ccc4OCOc4c3)nc5cc(NCCO)ccc5c2n1
#
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
 G3R  G3R  2-{[2-amino-5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-8-yl]amino}ethanol  ligand  46  28  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G3R
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
 G3R  O1    O  OH1   0  -0.673   4.3860   5.1335   0.5921
 G3R  C2    C  CH2   0  -0.180   5.1317   4.3982  -0.3538
 G3R  C3    C  CH2   0  -0.303   4.9378   2.9216  -0.0886
 G3R  N4    N  NH1   0  -0.692   3.5465   2.5616  -0.2273
 G3R  C6    C  CR6   0   0.418   3.0880   1.2831  -0.1652
 G3R  C7    C  CR16  0  -0.350   3.9689   0.1737  -0.2414
 G3R  C19   C  CR16  0  -0.289   3.4836  -1.1082  -0.2209
 G3R  C8    C  CR16  0  -0.440   1.7186   1.0381  -0.0490
 G3R  C9    C  CR66  0   0.238   1.2166  -0.2609  -0.0243
 G3R  C18   C  CR66  0  -0.065   2.1094  -1.3519  -0.1155
 G3R  N10   N  N     0  -0.462  -0.1430  -0.4357   0.0922
 G3R  C11   C  CR6   0   0.497  -0.6390  -1.6206   0.1134
 G3R  N12   N  N     0  -0.433   0.1715  -2.7167   0.0206
 G3R  N13   N  N     0  -0.335  -0.2248  -4.0121   0.0214
 G3R  C17   C  CR56  0   0.574   1.5253  -2.6424  -0.0909
 G3R  N16   N  N     0  -0.514   2.0277  -3.8551  -0.1573
 G3R  C14   C  CR5   0   0.506   0.9270  -4.6473  -0.0846
 G3R  N15   N  NH2   0  -0.850   1.0268  -5.9998  -0.0693
 G3R  C20   C  CH2   0  -0.633  -2.1088  -1.8834   0.2394
 G3R  C21   C  CR6   0   0.136  -2.9216  -0.6286   0.3637
 G3R  C22   C  CR16  0  -0.373  -3.2602   0.0900  -0.7933
 G3R  C23   C  CR56  0   0.307  -3.9923   1.2375  -0.6308
 G3R  O24   O  O     0  -0.488  -4.4590   2.0843  -1.5814
 G3R  C25   C  CH2   0   0.069  -5.0037   3.1985  -0.8869
 G3R  O26   O  O     0  -0.487  -5.1214   2.8203   0.4778
 G3R  C27   C  CR56  0   0.285  -4.3926   1.6850   0.6191
 G3R  C28   C  CR16  0  -0.332  -4.0758   0.9992   1.7637
 G3R  C29   C  CR16  0  -0.323  -3.3269  -0.1751   1.6094
 G3R  H1    H  HOH1  0   0.460   4.3588   6.0518   0.3092
 G3R  H21C  H  HCH2  0   0.211   4.8127   4.6215  -1.3785
 G3R  H22C  H  HCH2  0   0.215   6.2038   4.6182  -0.2899
 G3R  H31C  H  HCH2  0   0.243   5.5412   2.3812  -0.8208
 G3R  H32C  H  HCH2  0   0.231   5.3321   2.6624   0.9030
 G3R  H4    H  HNH1  0   0.385   2.8907   3.2740   0.0546
 G3R  H7    H  HCR6  0   0.275   5.0364   0.3254  -0.3181
 G3R  H8    H  HCR6  0   0.261   1.0205   1.8640   0.0183
 G3R  H19   H  HCR6  0   0.263   4.1714  -1.9416  -0.2818
 G3R  H201  H  HCH2  0   0.294  -2.4287  -2.4682  -0.6285
 G3R  H202  H  HCH2  0   0.296  -2.2674  -2.5351   1.1028
 G3R  H151  H  HNH2  0   0.392   0.1931  -6.5112  -0.3085
 G3R  H152  H  HNH2  0   0.393   1.8628  -6.3781  -0.4833
 G3R  H22   H  HCR6  0   0.267  -2.9566  -0.2519  -1.7747
 G3R  H29   H  HCR6  0   0.254  -3.0596  -0.7402   2.4936
 G3R  H251  H  HCH2  0   0.232  -4.3306   4.0578  -0.9778
 G3R  H252  H  HCH2  0   0.245  -5.9873   3.4397  -1.2897
 G3R  H28   H  HCR6  0   0.272  -4.3894   1.3411   2.7407

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
 G3R  O1   C2    single    1.411  0.020  1.411
 G3R  C2   C3    single    1.513  0.020  1.513
 G3R  C3   N4    single    1.444  0.020  1.444
 G3R  N4   C6    single    1.360  0.020  1.360
 G3R  C6   C7    aromatic  1.419  0.020  1.419
 G3R  C6   C8    aromatic  1.396  0.020  1.396
 G3R  C7   C19   aromatic  1.371  0.020  1.371
 G3R  C19  C18   aromatic  1.400  0.020  1.400
 G3R  C8   C9    aromatic  1.393  0.020  1.393
 G3R  C9   C18   aromatic  1.413  0.020  1.413
 G3R  C9   N10   aromatic  1.376  0.020  1.376
 G3R  C18  C17   aromatic  1.417  0.020  1.417
 G3R  N10  C11   aromatic  1.285  0.020  1.285
 G3R  C11  N12   aromatic  1.366  0.020  1.366
 G3R  C11  C20   single    1.498  0.020  1.498
 G3R  N12  N13   aromatic  1.355  0.020  1.355
 G3R  N12  C17   aromatic  1.360  0.020  1.360
 G3R  N13  C14   aromatic  1.320  0.020  1.320
 G3R  C17  N16   aromatic  1.314  0.020  1.314
 G3R  N16  C14   aromatic  1.358  0.020  1.358
 G3R  C14  N15   single    1.356  0.020  1.356
 G3R  C20  C21   single    1.500  0.020  1.500
 G3R  C21  C22   aromatic  1.403  0.020  1.403
 G3R  C21  C29   aromatic  1.386  0.020  1.386
 G3R  C22  C23   aromatic  1.371  0.020  1.371
 G3R  C23  O24   single    1.356  0.020  1.356
 G3R  C23  C27   aromatic  1.387  0.020  1.387
 G3R  O24  C25   single    1.421  0.020  1.421
 G3R  C25  O26   single    1.421  0.020  1.421
 G3R  O26  C27   single    1.356  0.020  1.356
 G3R  C27  C28   aromatic  1.371  0.020  1.371
 G3R  C28  C29   aromatic  1.401  0.020  1.401
 G3R  O1   H1    single    0.850  0.020  0.980
 G3R  C2   H21C  single    0.970  0.020  1.090
 G3R  C2   H22C  single    0.970  0.020  1.090
 G3R  C3   H31C  single    0.970  0.020  1.090
 G3R  C3   H32C  single    0.970  0.020  1.090
 G3R  N4   H4    single    0.890  0.020  1.040
 G3R  C7   H7    single    0.930  0.020  1.080
 G3R  C8   H8    single    0.930  0.020  1.080
 G3R  C19  H19   single    0.930  0.020  1.080
 G3R  C20  H201  single    0.970  0.020  1.090
 G3R  C20  H202  single    0.970  0.020  1.090
 G3R  N15  H151  single    0.890  0.020  1.040
 G3R  N15  H152  single    0.890  0.020  1.040
 G3R  C22  H22   single    0.930  0.020  1.080
 G3R  C29  H29   single    0.930  0.020  1.080
 G3R  C25  H251  single    0.970  0.020  1.090
 G3R  C25  H252  single    0.970  0.020  1.090
 G3R  C28  H28   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
 G3R  H1    O1   C2    108.39  3.000
 G3R  H22C  C2   H21C  107.34  3.000
 G3R  H22C  C2   C3    108.12  3.000
 G3R  H21C  C2   C3    108.99  3.000
 G3R  H22C  C2   O1    111.91  3.000
 G3R  H21C  C2   O1    111.51  3.000
 G3R  C3    C2   O1    108.87  3.000
 G3R  H32C  C3   H31C  106.88  3.000
 G3R  H32C  C3   N4    111.95  3.000
 G3R  H31C  C3   N4    110.16  3.000
 G3R  H32C  C3   C2    110.04  3.000
 G3R  H31C  C3   C2    107.14  3.000
 G3R  N4    C3   C2    110.49  3.000
 G3R  H4    N4   C6    115.60  3.000
 G3R  H4    N4   C3    115.07  3.000
 G3R  C6    N4   C3    123.71  3.000
 G3R  C8    C6   C7    118.45  3.000
 G3R  C8    C6   N4    119.98  3.000
 G3R  C7    C6   N4    121.56  3.000
 G3R  H7    C7   C19   118.81  3.000
 G3R  H7    C7   C6    120.48  3.000
 G3R  C19   C7   C6    120.71  3.000
 G3R  H19   C19  C18   119.61  3.000
 G3R  H19   C19  C7    119.62  3.000
 G3R  C18   C19  C7    120.77  3.000
 G3R  H8    C8   C9    118.53  3.000
 G3R  H8    C8   C6    120.22  3.000
 G3R  C9    C8   C6    121.24  3.000
 G3R  N10   C9   C18   122.13  3.000
 G3R  N10   C9   C8    118.44  3.000
 G3R  C18   C9   C8    119.43  3.000
 G3R  C17   C18  C9    116.22  3.000
 G3R  C17   C18  C19   124.38  3.000
 G3R  C9    C18  C19   119.39  3.000
 G3R  C11   N10  C9    120.01  3.000
 G3R  C20   C11  N12   116.54  3.000
 G3R  C20   C11  N10   122.81  3.000
 G3R  N12   C11  N10   120.65  3.000
 G3R  C17   N12  N13   110.09  3.000
 G3R  C17   N12  C11   123.50  3.000
 G3R  N13   N12  C11   126.41  3.000
 G3R  C14   N13  N12   101.83  3.000
 G3R  N16   C17  N12   109.51  3.000
 G3R  N16   C17  C18   133.00  3.000
 G3R  N12   C17  C18   117.48  3.000
 G3R  C14   N16  C17   103.04  3.000
 G3R  N15   C14  N16   121.51  3.000
 G3R  N15   C14  N13   122.91  3.000
 G3R  N16   C14  N13   115.53  3.000
 G3R  H152  N15  H151  113.53  3.000
 G3R  H152  N15  C14   115.54  3.000
 G3R  H151  N15  C14   116.29  3.000
 G3R  H202  C20  H201  105.39  3.000
 G3R  H202  C20  C21   110.77  3.000
 G3R  H201  C20  C21   110.75  3.000
 G3R  H202  C20  C11   108.25  3.000
 G3R  H201  C20  C11   108.28  3.000
 G3R  C21   C20  C11   113.06  3.000
 G3R  C29   C21  C22   120.18  3.000
 G3R  C29   C21  C20   120.43  3.000
 G3R  C22   C21  C20   119.39  3.000
 G3R  H22   C22  C23   121.44  3.000
 G3R  H22   C22  C21   121.19  3.000
 G3R  C23   C22  C21   117.37  3.000
 G3R  C27   C23  O24   109.33  3.000
 G3R  C27   C23  C22   122.09  3.000
 G3R  O24   C23  C22   128.57  3.000
 G3R  C25   O24  C23   106.19  3.000
 G3R  H252  C25  H251  110.50  3.000
 G3R  H252  C25  O26   109.83  3.000
 G3R  H251  C25  O26   109.84  3.000
 G3R  H252  C25  O24   109.80  3.000
 G3R  H251  C25  O24   109.81  3.000
 G3R  O26   C25  O24   107.00  3.000
 G3R  C27   O26  C25   106.16  3.000
 G3R  C28   C27  O26   129.02  3.000
 G3R  C28   C27  C23   121.62  3.000
 G3R  O26   C27  C23   109.35  3.000
 G3R  H28   C28  C29   121.29  3.000
 G3R  H28   C28  C27   121.93  3.000
 G3R  C29   C28  C27   116.78  3.000
 G3R  H29   C29  C28   118.64  3.000
 G3R  H29   C29  C21   119.39  3.000
 G3R  C28   C29  C21   121.96  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
 G3R  CONST_01  C18  C19  C7   C6     0.00   0.0  0
 G3R  CONST_02  C18  C9   C8   C6     0.00   0.0  0
 G3R  CONST_03  N10  C9   C8   C6   180.00   0.0  0
 G3R  CONST_04  C9   C8   C6   C7     0.00   0.0  0
 G3R  CONST_05  C9   C18  C19  C7     0.00   0.0  0
 G3R  CONST_06  C17  C18  C19  C7   180.00   0.0  0
 G3R  CONST_07  C8   C6   C7   C19    0.00   0.0  0
 G3R  CONST_08  C8   C9   C18  C19    0.00   0.0  0
 G3R  CONST_09  N10  C9   C18  C19  180.00   0.0  0
 G3R  CONST_10  N12  C17  C18  C19  180.00   0.0  0
 G3R  CONST_11  N16  C17  C18  C19    0.00   0.0  0
 G3R  CONST_12  C17  C18  C9   C8   180.00   0.0  0
 G3R  CONST_13  C11  N10  C9   C8   180.00   0.0  0
 G3R  CONST_14  N12  C17  C18  C9     0.00   0.0  0
 G3R  CONST_15  N16  C17  C18  C9   180.00   0.0  0
 G3R  CONST_16  N12  C11  N10  C9     0.00   0.0  0
 G3R  CONST_17  C11  N10  C9   C18    0.00   0.0  0
 G3R  CONST_18  C11  N12  C17  C18    0.00   0.0  0
 G3R  CONST_19  N13  N12  C17  C18  180.00   0.0  0
 G3R  CONST_20  C14  N16  C17  C18  180.00   0.0  0
 G3R  CONST_21  C17  C18  C9   N10    0.00   0.0  0
 G3R  CONST_22  N13  N12  C11  N10  180.00   0.0  0
 G3R  CONST_23  C17  N12  C11  N10    0.00   0.0  0
 G3R  CONST_24  C14  N13  N12  C11  180.00   0.0  0
 G3R  CONST_25  N16  C17  N12  C11  180.00   0.0  0
 G3R  CONST_26  N16  C14  N13  N12    0.00   0.0  0
 G3R  CONST_27  C14  N16  C17  N12    0.00   0.0  0
 G3R  CONST_28  N16  C17  N12  N13    0.00   0.0  0
 G3R  CONST_29  C17  N16  C14  N13    0.00   0.0  0
 G3R  CONST_30  C14  N13  N12  C17    0.00   0.0  0
 G3R  CONST_31  C27  C23  C22  C21    0.00   0.0  0
 G3R  CONST_32  C27  C28  C29  C21    0.00   0.0  0
 G3R  CONST_33  C28  C29  C21  C22    0.00   0.0  0
 G3R  CONST_34  C28  C27  C23  C22    0.00   0.0  0
 G3R  CONST_35  C29  C21  C22  C23    0.00   0.0  0
 G3R  CONST_36  C29  C28  C27  C23    0.00   0.0  0
 G3R  CONST_37  C19  C7   C6   N4   180.00   0.0  0
 G3R  CONST_38  C9   C8   C6   N4   180.00   0.0  0
 G3R  CONST_39  C20  C11  N10  C9   180.00   0.0  0
 G3R  CONST_40  N15  C14  N13  N12  180.00   0.0  0
 G3R  CONST_41  C20  C11  N12  N13    0.00   0.0  0
 G3R  CONST_42  C20  C11  N12  C17  180.00   0.0  0
 G3R  CONST_43  N15  C14  N16  C17  180.00   0.0  0
 G3R  CONST_44  C23  C22  C21  C20  180.00   0.0  0
 G3R  CONST_45  C28  C29  C21  C20  180.00   0.0  0
 G3R  CONST_46  H19  C19  C7   C6   180.00   0.0  0
 G3R  CONST_47  H8   C8   C6   C7   180.00   0.0  0
 G3R  CONST_48  H7   C7   C6   C8   180.00   0.0  0
 G3R  CONST_49  H28  C28  C29  C21  180.00   0.0  0
 G3R  CONST_50  H29  C29  C21  C22  180.00   0.0  0
 G3R  CONST_51  H22  C22  C23  O24    0.00   0.0  0
 G3R  CONST_52  C7   C6   N4   C3     0.00   0.0  0
 G3R  CONST_53  C8   C6   N4   C3   180.00   0.0  0
 G3R  CONST_54  H4   N4   C6   C7   180.00   0.0  0
 G3R  Var_01    O26  C25  O24  C23  -13.62  30.0  1
 G3R  Var_02    C27  C23  O24  C25    8.45  30.0  1
 G3R  Var_03    C28  C27  O26  C25  172.75  30.0  1
 G3R  Var_04    C21  C20  C11  N10   -1.13  30.0  2
 G3R  Var_05    C22  C21  C20  C11   81.78  30.0  2
 G3R  Var_06    C6   N4   C3   C2   173.92  30.0  3
 G3R  Var_07    N4   C3   C2   O1    61.12  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
 G3R  plan-1  N4    0.020
 G3R  plan-1  C6    0.020
 G3R  plan-1  C7    0.020
 G3R  plan-1  C19   0.020
 G3R  plan-1  C8    0.020
 G3R  plan-1  C9    0.020
 G3R  plan-1  C18   0.020
 G3R  plan-1  N10   0.020
 G3R  plan-1  C11   0.020
 G3R  plan-1  N12   0.020
 G3R  plan-1  N13   0.020
 G3R  plan-1  C17   0.020
 G3R  plan-1  N16   0.020
 G3R  plan-1  C14   0.020
 G3R  plan-1  N15   0.020
 G3R  plan-1  C20   0.020
 G3R  plan-1  H7    0.020
 G3R  plan-1  H8    0.020
 G3R  plan-1  H19   0.020
 G3R  plan-2  C20   0.020
 G3R  plan-2  C21   0.020
 G3R  plan-2  C22   0.020
 G3R  plan-2  C23   0.020
 G3R  plan-2  O24   0.020
 G3R  plan-2  O26   0.020
 G3R  plan-2  C27   0.020
 G3R  plan-2  C28   0.020
 G3R  plan-2  C29   0.020
 G3R  plan-2  H22   0.020
 G3R  plan-2  H29   0.020
 G3R  plan-2  H28   0.020
 G3R  plan-3  C3    0.020
 G3R  plan-3  N4    0.020
 G3R  plan-3  C6    0.020
 G3R  plan-3  H4    0.020
 G3R  plan-4  C14   0.020
 G3R  plan-4  N15   0.020
 G3R  plan-4  H151  0.020
 G3R  plan-4  H152  0.020

