# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 14:31:43 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1C[C@H](COc2cccc3cnccc23)N(C1)c4ccnc5ncnn45
#
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
 7BF  7BF  5-[[(2~{R})-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methoxy]isoquinoline  ligand  44  26  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7BF
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
 7BF  C1   C  CR6   0   0.381  -2.0556  -0.1869   1.0109
 7BF  C2   C  CR16  0  -0.383  -2.7161   0.1385   2.1691
 7BF  C3   C  CR16  0  -0.247  -3.8349   0.9988   2.1341
 7BF  O4   O  O2    0  -0.460  -1.0051  -1.0173   0.9325
 7BF  C7   C  CR66  0   0.010  -3.6059   1.2217  -0.2423
 7BF  C8   C  CR16  0  -0.095  -4.0034   1.7556  -1.4912
 7BF  C10  C  CR16  0  -0.082  -2.3006   0.7210  -2.5907
 7BF  C11  C  CR16  0  -0.356  -1.8184   0.1342  -1.4538
 7BF  C12  C  CH1   0  -0.105   0.9794  -2.0795   1.6363
 7BF  C13  C  CH2   0  -0.477   0.6406  -3.5109   1.2107
 7BF  C14  C  CH2   0  -0.472   1.6192  -3.8015   0.0847
 7BF  C15  C  CH2   0  -0.276   1.6761  -2.4777  -0.6592
 7BF  C20  C  CR16  0  -0.050   2.8593   1.7812   1.4403
 7BF  C21  C  CR16  0  -0.464   2.3812   0.4818   1.5681
 7BF  C22  C  CR56  0   0.580   2.7025   1.7308  -0.7843
 7BF  N23  N  N     0  -0.433   2.2303   0.4324  -0.7394
 7BF  N26  N  N     0  -0.503   2.7201   2.1249  -2.0473
 7BF  C5   C  CR16  0  -0.332  -4.2846   1.5288   0.9585
 7BF  C6   C  CR66  0   0.080  -2.4794   0.3701  -0.2292
 7BF  N9   N  N     0  -0.403  -3.3888   1.5213  -2.6186
 7BF  N16  N  NT    0  -0.511   1.5924  -1.5029   0.4339
 7BF  C17  C  CH2   0  -0.215  -0.2414  -1.2887   2.0888
 7BF  C18  C  CR6   0   0.723   2.0533  -0.2531   0.4288
 7BF  N19  N  N     0  -0.467   3.0335   2.4229   0.3007
 7BF  N24  N  N     0  -0.279   1.9249   0.0163  -1.9833
 7BF  C25  C  CR15  0   0.048   2.2436   1.0617  -2.7102
 7BF  H1   H  HCR6  0   0.286  -2.4015  -0.2657   3.1222
 7BF  H2   H  HCR6  0   0.267  -4.3387   1.2281   3.0636
 7BF  H3   H  HCR6  0   0.267  -4.8734   2.4057  -1.5261
 7BF  H4   H  HCR6  0   0.263  -1.8061   0.5579  -3.5408
 7BF  H5   H  HCR6  0   0.270  -0.9351  -0.4864  -1.5050
 7BF  H6   H  HCH1  0   0.283   1.6976  -2.1017   2.4627
 7BF  H7   H  HCH2  0   0.266   0.7247  -4.1984   2.0505
 7BF  H8   H  HCH2  0   0.249  -0.3845  -3.5647   0.8379
 7BF  H9   H  HCH2  0   0.244   2.6046  -4.0523   0.4823
 7BF  H10  H  HCH2  0   0.259   1.2972  -4.6165  -0.5619
 7BF  H11  H  HCH2  0   0.265   2.5944  -2.3523  -1.2267
 7BF  H12  H  HCH2  0   0.249   0.8337  -2.3728  -1.3443
 7BF  H14  H  HCR6  0   0.298   2.3081   0.0391   2.5486
 7BF  H15  H  HCR6  0   0.258  -5.1458   2.1843   0.9353
 7BF  H16  H  HCH2  0   0.252   0.0361  -0.3511   2.5812
 7BF  H17  H  HCH2  0   0.259  -0.7963  -1.8925   2.8149
 7BF  H18  H  HCR5  0   0.277   2.1169   1.0464  -3.7827
 7BF  H13  H  HCR6  0   0.277   3.1245   2.3209   2.3424

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
 7BF  C13  C12  single    1.531  0.020  1.531
 7BF  C13  C14  single    1.520  0.020  1.520
 7BF  C10  C11  aromatic  1.367  0.020  1.367
 7BF  C10  N9   aromatic  1.351  0.020  1.351
 7BF  C20  N19  aromatic  1.319  0.020  1.319
 7BF  C20  C21  aromatic  1.390  0.020  1.390
 7BF  C12  N16  single    1.468  0.020  1.468
 7BF  C12  C17  single    1.523  0.020  1.523
 7BF  N19  C22  aromatic  1.329  0.020  1.329
 7BF  C21  C18  aromatic  1.395  0.020  1.395
 7BF  C14  C15  single    1.520  0.020  1.520
 7BF  C22  N26  aromatic  1.323  0.020  1.323
 7BF  C22  N23  aromatic  1.382  0.020  1.382
 7BF  C18  N16  single    1.332  0.020  1.332
 7BF  C18  N23  aromatic  1.366  0.020  1.366
 7BF  N16  C15  single    1.467  0.020  1.467
 7BF  N26  C25  aromatic  1.340  0.020  1.340
 7BF  N23  N24  aromatic  1.347  0.020  1.347
 7BF  C11  C6   aromatic  1.411  0.020  1.411
 7BF  C25  N24  aromatic  1.313  0.020  1.313
 7BF  N9   C8   aromatic  1.305  0.020  1.305
 7BF  O4   C17  single    1.412  0.020  1.412
 7BF  O4   C1   single    1.341  0.020  1.341
 7BF  C6   C1   aromatic  1.424  0.020  1.424
 7BF  C6   C7   aromatic  1.412  0.020  1.412
 7BF  C1   C2   aromatic  1.372  0.020  1.372
 7BF  C8   C7   aromatic  1.415  0.020  1.415
 7BF  C7   C5   aromatic  1.413  0.020  1.413
 7BF  C2   C3   aromatic  1.412  0.020  1.412
 7BF  C5   C3   aromatic  1.366  0.020  1.366
 7BF  C2   H1   single    0.930  0.020  1.080
 7BF  C3   H2   single    0.930  0.020  1.080
 7BF  C8   H3   single    0.930  0.020  1.080
 7BF  C10  H4   single    0.930  0.020  1.080
 7BF  C11  H5   single    0.930  0.020  1.080
 7BF  C12  H6   single    0.970  0.020  1.090
 7BF  C13  H7   single    0.970  0.020  1.090
 7BF  C13  H8   single    0.970  0.020  1.090
 7BF  C14  H9   single    0.970  0.020  1.090
 7BF  C14  H10  single    0.970  0.020  1.090
 7BF  C15  H11  single    0.970  0.020  1.090
 7BF  C15  H12  single    0.970  0.020  1.090
 7BF  C20  H13  single    0.930  0.020  1.080
 7BF  C21  H14  single    0.930  0.020  1.080
 7BF  C5   H15  single    0.930  0.020  1.080
 7BF  C17  H16  single    0.970  0.020  1.090
 7BF  C17  H17  single    0.970  0.020  1.090
 7BF  C25  H18  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
 7BF  C6   C1   O4   115.11  3.000
 7BF  C6   C1   C2   119.93  3.000
 7BF  O4   C1   C2   124.96  3.000
 7BF  H1   C2   C3   118.67  3.000
 7BF  H1   C2   C1   120.99  3.000
 7BF  C3   C2   C1   120.33  3.000
 7BF  H2   C3   C5   120.27  3.000
 7BF  H2   C3   C2   118.48  3.000
 7BF  C5   C3   C2   121.25  3.000
 7BF  C17  O4   C1   119.65  3.000
 7BF  C6   C7   C5   120.42  3.000
 7BF  C5   C7   C8   122.21  3.000
 7BF  C6   C7   C8   117.36  3.000
 7BF  H3   C8   N9   117.17  3.000
 7BF  H3   C8   C7   118.61  3.000
 7BF  N9   C8   C7   124.22  3.000
 7BF  H4   C10  N9   116.02  3.000
 7BF  H4   C10  C11  120.24  3.000
 7BF  N9   C10  C11  123.74  3.000
 7BF  H5   C11  C6   121.32  3.000
 7BF  H5   C11  C10  119.68  3.000
 7BF  C6   C11  C10  118.99  3.000
 7BF  H6   C12  C17  108.18  3.000
 7BF  H6   C12  N16  110.63  3.000
 7BF  C17  C12  N16  111.97  3.000
 7BF  H6   C12  C13  109.63  3.000
 7BF  C17  C12  C13  112.99  3.000
 7BF  N16  C12  C13  103.41  3.000
 7BF  H8   C13  H7   107.74  3.000
 7BF  H8   C13  C14  110.01  3.000
 7BF  H7   C13  C14  113.64  3.000
 7BF  H8   C13  C12  110.40  3.000
 7BF  H7   C13  C12  111.03  3.000
 7BF  C14  C13  C12  104.02  3.000
 7BF  H10  C14  H9   108.13  3.000
 7BF  H10  C14  C15  111.87  3.000
 7BF  H9   C14  C15  110.16  3.000
 7BF  H10  C14  C13  113.11  3.000
 7BF  H9   C14  C13  110.81  3.000
 7BF  C15  C14  C13  102.72  3.000
 7BF  H12  C15  H11  108.26  3.000
 7BF  H12  C15  N16  111.10  3.000
 7BF  H11  C15  N16  111.14  3.000
 7BF  H12  C15  C14  111.24  3.000
 7BF  H11  C15  C14  112.82  3.000
 7BF  N16  C15  C14  102.24  3.000
 7BF  H13  C20  N19  116.38  3.000
 7BF  H13  C20  C21  118.22  3.000
 7BF  N19  C20  C21  125.41  3.000
 7BF  H14  C21  C18  120.70  3.000
 7BF  H14  C21  C20  119.38  3.000
 7BF  C18  C21  C20  119.87  3.000
 7BF  N19  C22  N26  128.38  3.000
 7BF  N26  C22  N23  108.38  3.000
 7BF  N19  C22  N23  123.21  3.000
 7BF  N24  N23  C18  127.26  3.000
 7BF  N24  N23  C22  109.74  3.000
 7BF  C18  N23  C22  122.92  3.000
 7BF  C25  N26  C22  103.36  3.000
 7BF  H15  C5   C7   119.70  3.000
 7BF  H15  C5   C3   121.02  3.000
 7BF  C7   C5   C3   119.27  3.000
 7BF  C11  C6   C7   117.80  3.000
 7BF  C7   C6   C1   118.77  3.000
 7BF  C11  C6   C1   123.42  3.000
 7BF  C10  N9   C8   117.89  3.000
 7BF  C18  N16  C15  126.93  3.000
 7BF  C15  N16  C12  111.91  3.000
 7BF  C18  N16  C12  121.09  3.000
 7BF  H17  C17  H16  107.60  3.000
 7BF  H17  C17  C12  108.46  3.000
 7BF  H16  C17  C12  112.03  3.000
 7BF  H17  C17  O4   112.01  3.000
 7BF  H16  C17  O4   109.92  3.000
 7BF  C12  C17  O4   106.86  3.000
 7BF  N16  C18  N23  121.26  3.000
 7BF  N23  C18  C21  113.80  3.000
 7BF  N16  C18  C21  124.93  3.000
 7BF  C22  N19  C20  114.77  3.000
 7BF  C25  N24  N23  102.14  3.000
 7BF  H18  C25  N24  120.67  3.000
 7BF  H18  C25  N26  122.96  3.000
 7BF  N24  C25  N26  116.37  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
 7BF  CONST_01  C10  C11  C6   C1    180.00   0.0  0
 7BF  CONST_02  C8   C7   C6   C1    180.00   0.0  0
 7BF  CONST_03  C5   C7   C6   C1      0.00   0.0  0
 7BF  CONST_04  C5   C3   C2   C1      0.00   0.0  0
 7BF  CONST_05  C11  C6   C1   C2    180.00   0.0  0
 7BF  CONST_06  C7   C6   C1   C2      0.00   0.0  0
 7BF  CONST_07  C7   C5   C3   C2      0.00   0.0  0
 7BF  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 7BF  CONST_09  C6   C7   C5   C3      0.00   0.0  0
 7BF  CONST_10  C8   C7   C5   C3    180.00   0.0  0
 7BF  CONST_11  C10  C11  C6   C7      0.00   0.0  0
 7BF  CONST_12  C10  N9   C8   C7      0.00   0.0  0
 7BF  CONST_13  C11  C10  N9   C8      0.00   0.0  0
 7BF  CONST_14  C11  C6   C7   C8      0.00   0.0  0
 7BF  CONST_15  C5   C7   C6   C11   180.00   0.0  0
 7BF  CONST_16  N26  C22  N19  C20   180.00   0.0  0
 7BF  CONST_17  N23  C22  N19  C20     0.00   0.0  0
 7BF  CONST_18  N23  C18  C21  C20     0.00   0.0  0
 7BF  CONST_19  C22  N19  C20  C21     0.00   0.0  0
 7BF  CONST_20  C22  N23  C18  C21     0.00   0.0  0
 7BF  CONST_21  N24  N23  C18  C21   180.00   0.0  0
 7BF  CONST_22  N24  C25  N26  C22     0.00   0.0  0
 7BF  CONST_23  C25  N24  N23  C22     0.00   0.0  0
 7BF  CONST_24  C25  N26  C22  N23     0.00   0.0  0
 7BF  CONST_25  N26  C25  N24  N23     0.00   0.0  0
 7BF  CONST_26  C18  N23  C22  N26   180.00   0.0  0
 7BF  CONST_27  N24  N23  C22  N26     0.00   0.0  0
 7BF  CONST_28  N9   C8   C7   C5    180.00   0.0  0
 7BF  CONST_29  N9   C10  C11  C6      0.00   0.0  0
 7BF  CONST_30  N9   C8   C7   C6      0.00   0.0  0
 7BF  CONST_31  N19  C20  C21  C18     0.00   0.0  0
 7BF  CONST_32  N19  C22  N23  C18     0.00   0.0  0
 7BF  CONST_33  C25  N24  N23  C18   180.00   0.0  0
 7BF  CONST_34  C25  N26  C22  N19   180.00   0.0  0
 7BF  CONST_35  N24  N23  C22  N19   180.00   0.0  0
 7BF  CONST_36  N16  C18  C21  C20   180.00   0.0  0
 7BF  CONST_37  N16  C18  N23  C22   180.00   0.0  0
 7BF  CONST_38  N24  N23  C18  N16     0.00   0.0  0
 7BF  CONST_39  O4   C1   C2   C3    180.00   0.0  0
 7BF  CONST_40  C11  C6   C1   O4      0.00   0.0  0
 7BF  CONST_41  C7   C6   C1   O4    180.00   0.0  0
 7BF  CONST_42  H5   C11  C6   C1      0.00   0.0  0
 7BF  CONST_43  H2   C3   C2   C1    180.00   0.0  0
 7BF  CONST_44  H15  C5   C3   C2    180.00   0.0  0
 7BF  CONST_45  H4   C10  N9   C8    180.00   0.0  0
 7BF  CONST_46  H3   C8   N9   C10   180.00   0.0  0
 7BF  CONST_47  H13  C20  N19  C22   180.00   0.0  0
 7BF  CONST_48  H18  C25  N26  C22   180.00   0.0  0
 7BF  CONST_49  H14  C21  C18  N23   180.00   0.0  0
 7BF  CONST_50  H1   C2   C3   C5    180.00   0.0  0
 7BF  Var_01    C15  C14  C13  C12   -38.58  30.0  1
 7BF  Var_02    C21  C18  N16  C12    20.06  30.0  3
 7BF  Var_03    C14  C15  N16  C12   -22.42  30.0  1
 7BF  Var_04    N16  C15  C14  C13    36.88  30.0  1
 7BF  Var_05    C12  C17  O4   C1   -171.66  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7BF  chir_01  C12  C13  N16  C17  negativ

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
 7BF  plan-1  C20  0.020
 7BF  plan-1  C21  0.020
 7BF  plan-1  C22  0.020
 7BF  plan-1  N23  0.020
 7BF  plan-1  N26  0.020
 7BF  plan-1  N16  0.020
 7BF  plan-1  C18  0.020
 7BF  plan-1  N19  0.020
 7BF  plan-1  N24  0.020
 7BF  plan-1  C25  0.020
 7BF  plan-1  H14  0.020
 7BF  plan-1  H18  0.020
 7BF  plan-1  H13  0.020
 7BF  plan-2  C1   0.020
 7BF  plan-2  C2   0.020
 7BF  plan-2  C3   0.020
 7BF  plan-2  O4   0.020
 7BF  plan-2  C7   0.020
 7BF  plan-2  C8   0.020
 7BF  plan-2  C10  0.020
 7BF  plan-2  C11  0.020
 7BF  plan-2  C5   0.020
 7BF  plan-2  C6   0.020
 7BF  plan-2  N9   0.020
 7BF  plan-2  H1   0.020
 7BF  plan-2  H2   0.020
 7BF  plan-2  H3   0.020
 7BF  plan-2  H4   0.020
 7BF  plan-2  H5   0.020
 7BF  plan-2  H15  0.020

