# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:01:04 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: ~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)n2nc(CCNc3ccc4ccccc4n3)nc2n1
#
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
 D6X  D6X  ~{N}-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]quinolin-2-amine  ligand  42  24  .  2021-08-08  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D6X
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
 D6X  C22  C  CR16  0  -0.271   7.5807   0.9498  -0.1079
 D6X  C23  C  CR16  0  -0.258   7.4852  -0.4555  -0.1285
 D6X  C21  C  CR16  0  -0.316   6.4391   1.7063  -0.0420
 D6X  C17  C  CR16  0  -0.181   3.9594   1.8146   0.0754
 D6X  C24  C  CR16  0  -0.309   6.2653  -1.0801  -0.0834
 D6X  C16  C  CR16  0  -0.395   2.7701   1.1598   0.1194
 D6X  C20  C  CR66  0   0.057   5.1737   1.0885   0.0065
 D6X  C19  C  CR66  0   0.210   5.0720  -0.3243  -0.0147
 D6X  C15  C  CR6   0   0.482   2.7746  -0.2705   0.0932
 D6X  C8   C  CR5   0   0.368  -2.1330  -0.8856   0.0874
 D6X  C6   C  CR56  0   0.578  -3.8090   0.2800   0.5519
 D6X  C2   C  CR16  0  -0.437  -6.2126   0.3172  -0.6276
 D6X  C1   C  CR6   0   0.451  -5.2867  -0.5458  -1.1391
 D6X  C3   C  CR6   0   0.270  -5.8891   1.1467   0.4750
 D6X  C13  C  CH3   0  -0.720  -5.4892  -1.4657  -2.2839
 D6X  C14  C  CH3   0  -0.735  -6.9147   2.0971   0.9994
 D6X  C10  C  CH2   0  -0.573  -0.7613  -1.4566   0.1503
 D6X  C11  C  CH2   0  -0.249   0.3010  -0.3681   0.0569
 D6X  N18  N  N     0  -0.511   3.8874  -0.9714   0.0261
 D6X  N7   N  N     0  -0.508  -2.5666   0.0588   0.9423
 D6X  N9   N  N     0  -0.295  -3.0100  -1.2789  -0.8171
 D6X  N4   N  N     0  -0.463  -4.7090   1.1246   1.0532
 D6X  N5   N  N     0  -0.400  -4.0831  -0.5350  -0.5178
 D6X  N12  N  NH1   0  -0.671   1.6130  -0.9617   0.1504
 D6X  H1   H  HCR6  0   0.254   8.5518   1.4253  -0.1452
 D6X  H2   H  HCR6  0   0.257   8.3883  -1.0505  -0.1808
 D6X  H3   H  HCR6  0   0.256   6.4965   2.7884  -0.0257
 D6X  H4   H  HCR6  0   0.268   3.9851   2.8975   0.0921
 D6X  H5   H  HCR6  0   0.251   6.1937  -2.1604  -0.0996
 D6X  H6   H  HCR6  0   0.279   1.8440   1.7147   0.1726
 D6X  H7   H  HCR6  0   0.288  -7.1977   0.3623  -1.0690
 D6X  H8   H  HCH3  0   0.270  -6.5031  -1.3751  -2.6636
 D6X  H9   H  HCH3  0   0.276  -4.7895  -1.2387  -3.0892
 D6X  H10  H  HCH3  0   0.275  -5.3157  -2.4997  -1.9838
 D6X  H11  H  HCH3  0   0.260  -7.8766   1.6015   1.1297
 D6X  H12  H  HCH3  0   0.260  -6.6020   2.5240   1.9491
 D6X  H13  H  HCH3  0   0.267  -7.0685   2.9117   0.2890
 D6X  H14  H  HCH2  0   0.274  -0.6425  -1.9990   1.0926
 D6X  H15  H  HCH2  0   0.270  -0.6380  -2.1768  -0.6601
 D6X  H16  H  HCH2  0   0.240   0.1775   0.1824  -0.8831
 D6X  H17  H  HCH2  0   0.244   0.1519   0.3467   0.8694
 D6X  H18  H  HNH1  0   0.386   1.6954  -1.9556   0.0050

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
 D6X  C21  C22  aromatic  1.371  0.020  1.371
 D6X  C21  C20  aromatic  1.409  0.020  1.409
 D6X  C17  C20  aromatic  1.416  0.020  1.416
 D6X  C17  C16  aromatic  1.358  0.020  1.358
 D6X  C22  C23  aromatic  1.409  0.020  1.409
 D6X  C20  C19  aromatic  1.417  0.020  1.417
 D6X  C16  C15  aromatic  1.431  0.020  1.431
 D6X  C23  C24  aromatic  1.371  0.020  1.371
 D6X  C19  C24  aromatic  1.414  0.020  1.414
 D6X  C19  N18  aromatic  1.350  0.020  1.350
 D6X  C15  N18  aromatic  1.317  0.020  1.317
 D6X  C15  N12  single    1.353  0.020  1.353
 D6X  N12  C11  single    1.443  0.020  1.443
 D6X  C10  C11  single    1.524  0.020  1.524
 D6X  C10  C8   single    1.487  0.020  1.487
 D6X  C8   N9   aromatic  1.320  0.020  1.320
 D6X  C8   N7   aromatic  1.346  0.020  1.346
 D6X  N9   N5   aromatic  1.340  0.020  1.340
 D6X  C13  C1   single    1.482  0.020  1.482
 D6X  N7   C6   aromatic  1.321  0.020  1.321
 D6X  N5   C1   aromatic  1.355  0.020  1.355
 D6X  N5   C6   aromatic  1.372  0.020  1.372
 D6X  C1   C2   aromatic  1.365  0.020  1.365
 D6X  C6   N4   aromatic  1.332  0.020  1.332
 D6X  C2   C3   aromatic  1.417  0.020  1.417
 D6X  N4   C3   aromatic  1.314  0.020  1.314
 D6X  C3   C14  single    1.493  0.020  1.493
 D6X  C22  H1   single    0.930  0.020  1.080
 D6X  C23  H2   single    0.930  0.020  1.080
 D6X  C21  H3   single    0.930  0.020  1.080
 D6X  C17  H4   single    0.930  0.020  1.080
 D6X  C24  H5   single    0.930  0.020  1.080
 D6X  C16  H6   single    0.930  0.020  1.080
 D6X  C2   H7   single    0.930  0.020  1.080
 D6X  C13  H8   single    0.970  0.020  1.090
 D6X  C13  H9   single    0.970  0.020  1.090
 D6X  C13  H10  single    0.970  0.020  1.090
 D6X  C14  H11  single    0.970  0.020  1.090
 D6X  C14  H12  single    0.970  0.020  1.090
 D6X  C14  H13  single    0.970  0.020  1.090
 D6X  C10  H14  single    0.970  0.020  1.090
 D6X  C10  H15  single    0.970  0.020  1.090
 D6X  C11  H16  single    0.970  0.020  1.090
 D6X  C11  H17  single    0.970  0.020  1.090
 D6X  N12  H18  single    0.860  0.020  1.020

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
 D6X  H1   C22  C21  120.43  3.000
 D6X  H1   C22  C23  119.92  3.000
 D6X  C21  C22  C23  119.65  3.000
 D6X  H2   C23  C24  119.56  3.000
 D6X  H2   C23  C22  119.50  3.000
 D6X  C24  C23  C22  120.95  3.000
 D6X  H3   C21  C20  119.00  3.000
 D6X  H3   C21  C22  120.50  3.000
 D6X  C20  C21  C22  120.50  3.000
 D6X  H4   C17  C20  119.53  3.000
 D6X  H4   C17  C16  120.13  3.000
 D6X  C20  C17  C16  120.34  3.000
 D6X  H5   C24  C19  118.57  3.000
 D6X  H5   C24  C23  120.85  3.000
 D6X  C19  C24  C23  120.58  3.000
 D6X  H6   C16  C15  121.12  3.000
 D6X  H6   C16  C17  120.29  3.000
 D6X  C15  C16  C17  118.59  3.000
 D6X  C19  C20  C17  116.77  3.000
 D6X  C19  C20  C21  120.08  3.000
 D6X  C17  C20  C21  123.15  3.000
 D6X  N18  C19  C20  122.71  3.000
 D6X  N18  C19  C24  119.05  3.000
 D6X  C20  C19  C24  118.24  3.000
 D6X  N12  C15  N18  117.12  3.000
 D6X  N12  C15  C16  120.48  3.000
 D6X  N18  C15  C16  122.39  3.000
 D6X  N9   C8   N7   115.50  3.000
 D6X  N7   C8   C10  122.67  3.000
 D6X  N9   C8   C10  121.83  3.000
 D6X  N5   C6   N4   122.33  3.000
 D6X  N4   C6   N7   129.08  3.000
 D6X  N5   C6   N7   108.59  3.000
 D6X  H7   C2   C3   120.10  3.000
 D6X  H7   C2   C1   119.46  3.000
 D6X  C3   C2   C1   120.44  3.000
 D6X  N5   C1   C13  118.72  3.000
 D6X  N5   C1   C2   115.20  3.000
 D6X  C13  C1   C2   126.08  3.000
 D6X  N4   C3   C14  118.22  3.000
 D6X  C14  C3   C2   119.27  3.000
 D6X  N4   C3   C2   122.50  3.000
 D6X  H10  C13  H9   107.36  3.000
 D6X  H10  C13  H8   108.89  3.000
 D6X  H9   C13  H8   108.86  3.000
 D6X  H10  C13  C1   110.74  3.000
 D6X  H9   C13  C1   110.70  3.000
 D6X  H8   C13  C1   110.22  3.000
 D6X  H13  C14  H12  108.42  3.000
 D6X  H13  C14  H11  107.02  3.000
 D6X  H12  C14  H11  109.14  3.000
 D6X  H13  C14  C3   110.06  3.000
 D6X  H12  C14  C3   111.05  3.000
 D6X  H11  C14  C3   111.02  3.000
 D6X  H15  C10  H14  107.48  3.000
 D6X  H15  C10  C11  110.31  3.000
 D6X  H14  C10  C11  109.34  3.000
 D6X  H15  C10  C8   109.04  3.000
 D6X  H14  C10  C8   109.09  3.000
 D6X  C11  C10  C8   111.48  3.000
 D6X  H17  C11  H16  107.08  3.000
 D6X  H17  C11  N12  110.19  3.000
 D6X  H16  C11  N12  111.38  3.000
 D6X  H17  C11  C10  109.07  3.000
 D6X  H16  C11  C10  109.43  3.000
 D6X  N12  C11  C10  109.63  3.000
 D6X  C15  N18  C19  119.20  3.000
 D6X  C6   N7   C8   103.46  3.000
 D6X  N5   N9   C8   102.34  3.000
 D6X  C3   N4   C6   116.86  3.000
 D6X  N9   N5   C1   127.22  3.000
 D6X  C1   N5   C6   122.66  3.000
 D6X  N9   N5   C6   110.11  3.000
 D6X  H18  N12  C11  118.08  3.000
 D6X  H18  N12  C15  115.31  3.000
 D6X  C11  N12  C15  124.59  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
 D6X  CONST_01  C17  C20  C21  C22  180.00   0.0  0
 D6X  CONST_02  C19  C20  C21  C22    0.00   0.0  0
 D6X  CONST_03  C19  C24  C23  C22    0.00   0.0  0
 D6X  CONST_04  C20  C21  C22  C23    0.00   0.0  0
 D6X  CONST_05  C20  C19  C24  C23    0.00   0.0  0
 D6X  CONST_06  N18  C19  C24  C23  180.00   0.0  0
 D6X  CONST_07  C24  C23  C22  C21    0.00   0.0  0
 D6X  CONST_08  C16  C17  C20  C21  180.00   0.0  0
 D6X  CONST_09  C24  C19  C20  C21    0.00   0.0  0
 D6X  CONST_10  N18  C19  C20  C21  180.00   0.0  0
 D6X  CONST_11  C24  C19  C20  C17  180.00   0.0  0
 D6X  CONST_12  N18  C19  C20  C17    0.00   0.0  0
 D6X  CONST_13  N18  C15  C16  C17    0.00   0.0  0
 D6X  CONST_14  C15  N18  C19  C24  180.00   0.0  0
 D6X  CONST_15  C19  C20  C17  C16    0.00   0.0  0
 D6X  CONST_16  C19  N18  C15  C16    0.00   0.0  0
 D6X  CONST_17  C15  C16  C17  C20    0.00   0.0  0
 D6X  CONST_18  C15  N18  C19  C20    0.00   0.0  0
 D6X  CONST_19  C1   N5   N9   C8   180.00   0.0  0
 D6X  CONST_20  C6   N5   N9   C8     0.00   0.0  0
 D6X  CONST_21  N5   C6   N7   C8     0.00   0.0  0
 D6X  CONST_22  N4   C6   N7   C8   180.00   0.0  0
 D6X  CONST_23  N9   C8   N7   C6     0.00   0.0  0
 D6X  CONST_24  C2   C1   N5   C6     0.00   0.0  0
 D6X  CONST_25  C2   C3   N4   C6     0.00   0.0  0
 D6X  CONST_26  N9   N5   C1   C2   180.00   0.0  0
 D6X  CONST_27  N7   C6   N5   C1   180.00   0.0  0
 D6X  CONST_28  N4   C6   N5   C1     0.00   0.0  0
 D6X  CONST_29  N4   C3   C2   C1     0.00   0.0  0
 D6X  CONST_30  N5   C1   C2   C3     0.00   0.0  0
 D6X  CONST_31  N7   C6   N4   C3   180.00   0.0  0
 D6X  CONST_32  N5   C6   N4   C3     0.00   0.0  0
 D6X  CONST_33  N5   N9   C8   N7     0.00   0.0  0
 D6X  CONST_34  N9   N5   C6   N7     0.00   0.0  0
 D6X  CONST_35  N4   C6   N5   N9   180.00   0.0  0
 D6X  CONST_36  N12  C15  C16  C17  180.00   0.0  0
 D6X  CONST_37  N12  C15  N18  C19  180.00   0.0  0
 D6X  CONST_38  C10  C8   N7   C6   180.00   0.0  0
 D6X  CONST_39  C13  C1   N5   C6   180.00   0.0  0
 D6X  CONST_40  C14  C3   N4   C6   180.00   0.0  0
 D6X  CONST_41  C14  C3   C2   C1   180.00   0.0  0
 D6X  CONST_42  C13  C1   C2   C3   180.00   0.0  0
 D6X  CONST_43  N9   N5   C1   C13    0.00   0.0  0
 D6X  CONST_44  N5   N9   C8   C10  180.00   0.0  0
 D6X  CONST_45  H5   C24  C23  C22  180.00   0.0  0
 D6X  CONST_46  H3   C21  C22  C23  180.00   0.0  0
 D6X  CONST_47  H2   C23  C22  C21  180.00   0.0  0
 D6X  CONST_48  H4   C17  C20  C21    0.00   0.0  0
 D6X  CONST_49  H1   C22  C23  C24  180.00   0.0  0
 D6X  CONST_50  H6   C16  C17  C20  180.00   0.0  0
 D6X  CONST_51  H7   C2   C3   N4   180.00   0.0  0
 D6X  CONST_52  C11  N12  C15  C16    0.00   0.0  0
 D6X  CONST_53  N18  C15  N12  C11  180.00   0.0  0
 D6X  CONST_54  H18  N12  C15  C16  180.00   0.0  0
 D6X  Var_01    N9   C8   C10  C11  123.90  30.0  2
 D6X  Var_02    H8   C13  C1   C2    -1.01  30.0  2
 D6X  Var_03    H11  C14  C3   C2    47.52  30.0  2
 D6X  Var_04    C10  C11  N12  C15  179.54  30.0  3
 D6X  Var_05    N12  C11  C10  C8   178.79  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
 D6X  plan-1  C8   0.020
 D6X  plan-1  C6   0.020
 D6X  plan-1  C2   0.020
 D6X  plan-1  C1   0.020
 D6X  plan-1  C3   0.020
 D6X  plan-1  C13  0.020
 D6X  plan-1  C14  0.020
 D6X  plan-1  C10  0.020
 D6X  plan-1  N7   0.020
 D6X  plan-1  N9   0.020
 D6X  plan-1  N4   0.020
 D6X  plan-1  N5   0.020
 D6X  plan-1  H7   0.020
 D6X  plan-2  C22  0.020
 D6X  plan-2  C23  0.020
 D6X  plan-2  C21  0.020
 D6X  plan-2  C17  0.020
 D6X  plan-2  C24  0.020
 D6X  plan-2  C16  0.020
 D6X  plan-2  C20  0.020
 D6X  plan-2  C19  0.020
 D6X  plan-2  C15  0.020
 D6X  plan-2  N18  0.020
 D6X  plan-2  N12  0.020
 D6X  plan-2  H1   0.020
 D6X  plan-2  H2   0.020
 D6X  plan-2  H3   0.020
 D6X  plan-2  H4   0.020
 D6X  plan-2  H5   0.020
 D6X  plan-2  H6   0.020
 D6X  plan-3  C15  0.020
 D6X  plan-3  C11  0.020
 D6X  plan-3  N12  0.020
 D6X  plan-3  H18  0.020

