# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:27:47 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn34
#
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
 6KO  6KO  '[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate'  ligand  45  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_6KO
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
 6KO  C4   C  CR16  0  -0.253  -1.6892   0.3262  -1.2804
 6KO  C5   C  CR6   0  -0.184  -2.4628   0.3808  -0.1207
 6KO  C6   C  CR6   0   0.402  -3.8099   0.7809  -0.2109
 6KO  C8   C  CH3   0  -0.442  -5.9006   1.1354   0.8544
 6KO  C13  C  CR15  0  -0.117   1.1061  -1.9796   1.6499
 6KO  C15  C  CH2   0  -0.472   1.5726  -3.7355   0.0791
 6KO  C20  C  CR16  0  -0.049   3.4002   1.6578   1.4088
 6KO  C22  C  CR56  0   0.582   3.1247   1.6638  -0.8052
 6KO  C24  C  CR15  0   0.049   2.4693   1.0953  -2.7063
 6KO  C9   C  C     0   0.593  -1.8448   0.0587   1.1884
 6KO  O10  O  O     0  -0.439  -2.1555   0.5340   2.2517
 6KO  O11  O  O2    0  -0.453  -0.8596  -0.8215   1.0467
 6KO  C12  C  CH2   0  -0.199  -0.0209  -1.0983   2.1628
 6KO  C14  C  CH2   0  -0.475   0.6476  -3.3790   1.2322
 6KO  C16  C  CH2   0  -0.274   1.7033  -2.4179  -0.6677
 6KO  N17  N  NR5   0  -0.515   1.7046  -1.4376   0.4247
 6KO  C18  C  CR6   0   0.719   2.3092  -0.2493   0.4205
 6KO  C19  C  CR16  0  -0.461   2.7745   0.4230   1.5492
 6KO  N21  N  N     0  -0.466   3.5957   2.2906   0.2678
 6KO  N23  N  N     0  -0.502   3.1149   2.0774  -2.0623
 6KO  N25  N  N     0  -0.279   2.0682   0.0823  -1.9728
 6KO  N26  N  N     0  -0.432   2.5015   0.4328  -0.7470
 6KO  C1   C  CR16  0  -0.386  -4.3382   1.1161  -1.4582
 6KO  C2   C  CR16  0  -0.231  -3.5422   1.0660  -2.5920
 6KO  C3   C  CR16  0  -0.274  -2.2144   0.6736  -2.5127
 6KO  O7   O  O2    0  -0.451  -4.5291   0.7891   0.9158
 6KO  H1   H  HCR6  0   0.266  -0.6516   0.0260  -1.2191
 6KO  H2   H  HCH3  0   0.264  -6.2787   1.0588   1.8704
 6KO  H3   H  HCH3  0   0.234  -6.0474   2.1582   0.4998
 6KO  H4   H  HCH3  0   0.233  -6.4642   0.4528   0.2144
 6KO  H5   H  HCR5  0   0.284   1.8588  -2.0654   2.4411
 6KO  H6   H  HCH2  0   0.244   2.5477  -4.0559   0.4512
 6KO  H7   H  HCH2  0   0.259   1.1755  -4.5247  -0.5579
 6KO  H9   H  HCR5  0   0.278   2.2748   1.1174  -3.7685
 6KO  H10  H  HCH2  0   0.265  -0.5678  -1.6295   2.9460
 6KO  H11  H  HCH2  0   0.258   0.3520  -0.1660   2.5925
 6KO  H12  H  HCH2  0   0.266   0.7053  -4.0741   2.0680
 6KO  H13  H  HCH2  0   0.249  -0.3879  -3.3565   0.8866
 6KO  H14  H  HCH2  0   0.265   2.6184  -2.3533  -1.2512
 6KO  H15  H  HCH2  0   0.248   0.8588  -2.2583  -1.3396
 6KO  H16  H  HCR6  0   0.298   2.6948  -0.0224   2.5279
 6KO  H17  H  HCR6  0   0.289  -5.3714   1.4171  -1.5600
 6KO  H18  H  HCR6  0   0.270  -3.9736   1.3367  -3.5469
 6KO  H19  H  HCR6  0   0.259  -1.5951   0.6351  -3.3982
 6KO  H8   H  HCR6  0   0.278   3.7737   2.1476   2.3009

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
 6KO  C14  C13  single    1.531  0.020  1.531
 6KO  C14  C15  single    1.521  0.020  1.521
 6KO  N21  C20  aromatic  1.319  0.020  1.319
 6KO  N21  C22  aromatic  1.329  0.020  1.329
 6KO  C20  C19  aromatic  1.391  0.020  1.391
 6KO  C3   C4   aromatic  1.384  0.020  1.384
 6KO  C3   C2   aromatic  1.387  0.020  1.387
 6KO  C22  N23  aromatic  1.323  0.020  1.323
 6KO  C22  N26  aromatic  1.381  0.020  1.381
 6KO  C13  N17  single    1.467  0.020  1.467
 6KO  C13  C12  single    1.520  0.020  1.520
 6KO  N23  C24  aromatic  1.340  0.020  1.340
 6KO  C19  C18  aromatic  1.394  0.020  1.394
 6KO  C16  C15  single    1.520  0.020  1.520
 6KO  C16  N17  single    1.468  0.020  1.468
 6KO  N26  C18  aromatic  1.366  0.020  1.366
 6KO  N26  N25  aromatic  1.347  0.020  1.347
 6KO  C24  N25  aromatic  1.313  0.020  1.313
 6KO  C18  N17  single    1.333  0.020  1.333
 6KO  C4   C5   aromatic  1.395  0.020  1.395
 6KO  C2   C1   aromatic  1.386  0.020  1.386
 6KO  O11  C12  single    1.423  0.020  1.423
 6KO  O11  C9   single    1.329  0.020  1.329
 6KO  C5   C9   single    1.483  0.020  1.483
 6KO  C5   C6   aromatic  1.408  0.020  1.408
 6KO  C1   C6   aromatic  1.395  0.020  1.395
 6KO  C9   O10  double    1.205  0.020  1.205
 6KO  C6   O7   single    1.337  0.020  1.337
 6KO  O7   C8   single    1.416  0.020  1.416
 6KO  C4   H1   single    0.930  0.020  1.080
 6KO  C8   H2   single    0.970  0.020  1.090
 6KO  C8   H3   single    0.970  0.020  1.090
 6KO  C8   H4   single    0.970  0.020  1.090
 6KO  C13  H5   single    0.970  0.020  1.090
 6KO  C15  H6   single    0.970  0.020  1.090
 6KO  C15  H7   single    0.970  0.020  1.090
 6KO  C20  H8   single    0.930  0.020  1.080
 6KO  C24  H9   single    0.930  0.020  1.080
 6KO  C12  H10  single    0.970  0.020  1.090
 6KO  C12  H11  single    0.970  0.020  1.090
 6KO  C14  H12  single    0.970  0.020  1.090
 6KO  C14  H13  single    0.970  0.020  1.090
 6KO  C16  H14  single    0.970  0.020  1.090
 6KO  C16  H15  single    0.970  0.020  1.090
 6KO  C19  H16  single    0.930  0.020  1.080
 6KO  C1   H17  single    0.930  0.020  1.080
 6KO  C2   H18  single    0.930  0.020  1.080
 6KO  C3   H19  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
 6KO  H1   C4   C3   118.95  3.000
 6KO  H1   C4   C5   119.70  3.000
 6KO  C3   C4   C5   121.33  3.000
 6KO  C9   C5   C6   121.13  3.000
 6KO  C6   C5   C4   119.22  3.000
 6KO  C9   C5   C4   119.62  3.000
 6KO  O7   C6   C1   123.24  3.000
 6KO  O7   C6   C5   117.54  3.000
 6KO  C1   C6   C5   119.19  3.000
 6KO  H4   C8   H3   108.99  3.000
 6KO  H4   C8   H2   108.92  3.000
 6KO  H3   C8   H2   108.83  3.000
 6KO  H4   C8   O7   111.86  3.000
 6KO  H3   C8   O7   111.92  3.000
 6KO  H2   C8   O7   106.22  3.000
 6KO  H5   C13  N17  110.60  3.000
 6KO  H5   C13  C14  109.35  3.000
 6KO  N17  C13  C14  103.42  3.000
 6KO  H5   C13  C12  108.13  3.000
 6KO  N17  C13  C12  111.72  3.000
 6KO  C14  C13  C12  113.58  3.000
 6KO  H7   C15  H6   108.20  3.000
 6KO  H7   C15  C16  111.84  3.000
 6KO  H6   C15  C16  110.18  3.000
 6KO  H7   C15  C14  113.05  3.000
 6KO  H6   C15  C14  110.71  3.000
 6KO  C16  C15  C14  102.80  3.000
 6KO  H8   C20  N21  116.35  3.000
 6KO  H8   C20  C19  118.22  3.000
 6KO  N21  C20  C19  125.42  3.000
 6KO  N26  C22  N23  108.38  3.000
 6KO  N26  C22  N21  123.11  3.000
 6KO  N23  C22  N21  128.48  3.000
 6KO  H9   C24  N25  120.67  3.000
 6KO  H9   C24  N23  122.98  3.000
 6KO  N25  C24  N23  116.35  3.000
 6KO  O11  C9   O10  123.13  3.000
 6KO  O10  C9   C5   125.84  3.000
 6KO  O11  C9   C5   111.02  3.000
 6KO  C12  O11  C9   118.82  3.000
 6KO  H11  C12  H10  107.68  3.000
 6KO  H11  C12  O11  110.10  3.000
 6KO  H10  C12  O11  111.20  3.000
 6KO  H11  C12  C13  111.99  3.000
 6KO  H10  C12  C13  109.33  3.000
 6KO  O11  C12  C13  106.57  3.000
 6KO  H13  C14  H12  107.85  3.000
 6KO  H13  C14  C15  109.99  3.000
 6KO  H12  C14  C15  113.59  3.000
 6KO  H13  C14  C13  110.59  3.000
 6KO  H12  C14  C13  111.00  3.000
 6KO  C15  C14  C13  103.83  3.000
 6KO  H15  C16  H14  108.20  3.000
 6KO  H15  C16  N17  111.19  3.000
 6KO  H14  C16  N17  111.04  3.000
 6KO  H15  C16  C15  111.28  3.000
 6KO  H14  C16  C15  112.80  3.000
 6KO  N17  C16  C15  102.32  3.000
 6KO  C18  N17  C16  126.39  3.000
 6KO  C18  N17  C13  121.12  3.000
 6KO  C16  N17  C13  111.98  3.000
 6KO  N26  C18  C19  113.85  3.000
 6KO  N26  C18  N17  120.78  3.000
 6KO  C19  C18  N17  125.36  3.000
 6KO  H16  C19  C18  120.74  3.000
 6KO  H16  C19  C20  119.43  3.000
 6KO  C18  C19  C20  119.77  3.000
 6KO  C22  N21  C20  114.81  3.000
 6KO  C24  N23  C22  103.36  3.000
 6KO  N26  N25  C24  102.08  3.000
 6KO  N25  N26  C18  127.07  3.000
 6KO  N25  N26  C22  109.81  3.000
 6KO  C18  N26  C22  123.01  3.000
 6KO  H17  C1   C2   118.81  3.000
 6KO  H17  C1   C6   120.86  3.000
 6KO  C2   C1   C6   120.33  3.000
 6KO  H18  C2   C3   120.19  3.000
 6KO  H18  C2   C1   118.93  3.000
 6KO  C3   C2   C1   120.88  3.000
 6KO  H19  C3   C2   120.78  3.000
 6KO  H19  C3   C4   120.19  3.000
 6KO  C2   C3   C4   119.03  3.000
 6KO  C8   O7   C6   119.09  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
 6KO  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 6KO  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 6KO  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 6KO  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 6KO  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 6KO  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 6KO  CONST_07  N23  C22  N21  C20  180.00   0.0  0
 6KO  CONST_08  N26  C22  N21  C20    0.00   0.0  0
 6KO  CONST_09  N26  C18  C19  C20    0.00   0.0  0
 6KO  CONST_10  C19  C20  N21  C22    0.00   0.0  0
 6KO  CONST_11  N25  C24  N23  C22    0.00   0.0  0
 6KO  CONST_12  C19  C18  N26  C22    0.00   0.0  0
 6KO  CONST_13  C24  N25  N26  C22    0.00   0.0  0
 6KO  CONST_14  N21  C22  N23  C24  180.00   0.0  0
 6KO  CONST_15  N26  C22  N23  C24    0.00   0.0  0
 6KO  CONST_16  C18  N26  N25  C24  180.00   0.0  0
 6KO  CONST_17  N21  C20  C19  C18    0.00   0.0  0
 6KO  CONST_18  N21  C22  N26  C18    0.00   0.0  0
 6KO  CONST_19  N23  C22  N26  C18  180.00   0.0  0
 6KO  CONST_20  N25  N26  C18  C19  180.00   0.0  0
 6KO  CONST_21  N25  N26  C22  N21  180.00   0.0  0
 6KO  CONST_22  N25  N26  C22  N23    0.00   0.0  0
 6KO  CONST_23  N26  N25  C24  N23    0.00   0.0  0
 6KO  CONST_24  N17  C18  C19  C20  180.00   0.0  0
 6KO  CONST_25  N17  C18  N26  C22  180.00   0.0  0
 6KO  CONST_26  N25  N26  C18  N17    0.00   0.0  0
 6KO  CONST_27  O7   C6   C5   C4   180.00   0.0  0
 6KO  CONST_28  C3   C4   C5   C9   180.00   0.0  0
 6KO  CONST_29  C1   C6   C5   C9   180.00   0.0  0
 6KO  CONST_30  O7   C6   C1   C2   180.00   0.0  0
 6KO  CONST_31  H18  C2   C3   C4   180.00   0.0  0
 6KO  CONST_32  H19  C3   C4   C5   180.00   0.0  0
 6KO  CONST_33  H17  C1   C6   C5   180.00   0.0  0
 6KO  CONST_34  H1   C4   C5   C6   180.00   0.0  0
 6KO  CONST_35  H8   C20  N21  C22  180.00   0.0  0
 6KO  CONST_36  H9   C24  N23  C22  180.00   0.0  0
 6KO  CONST_37  H16  C19  C18  N17    0.00   0.0  0
 6KO  Var_01    C16  C15  C14  C13  -38.89  30.0  1
 6KO  Var_02    C15  C16  N17  C13  -21.08  30.0  1
 6KO  Var_03    C19  C18  N17  C13   18.79  30.0  2
 6KO  Var_04    N17  C16  C15  C14   36.32  30.0  1
 6KO  Var_05    O11  C9   C5   C4   -29.97  30.0  2
 6KO  Var_06    C1   C6   O7   C8     0.89  30.0  1
 6KO  Var_07    H2   C8   O7   C6   179.07  30.0  3
 6KO  Var_08    H10  C12  O11  C9    68.47  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
 6KO  chir_01  C13  C14  N17  C12  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
 6KO  plan-1  C4   0.020
 6KO  plan-1  C5   0.020
 6KO  plan-1  C6   0.020
 6KO  plan-1  C9   0.020
 6KO  plan-1  C1   0.020
 6KO  plan-1  C2   0.020
 6KO  plan-1  C3   0.020
 6KO  plan-1  O7   0.020
 6KO  plan-1  H1   0.020
 6KO  plan-1  H17  0.020
 6KO  plan-1  H18  0.020
 6KO  plan-1  H19  0.020
 6KO  plan-2  C5   0.020
 6KO  plan-2  C9   0.020
 6KO  plan-2  O10  0.020
 6KO  plan-2  O11  0.020
 6KO  plan-3  C20  0.020
 6KO  plan-3  C22  0.020
 6KO  plan-3  C24  0.020
 6KO  plan-3  N17  0.020
 6KO  plan-3  C18  0.020
 6KO  plan-3  C19  0.020
 6KO  plan-3  N21  0.020
 6KO  plan-3  N23  0.020
 6KO  plan-3  N25  0.020
 6KO  plan-3  N26  0.020
 6KO  plan-3  H9   0.020
 6KO  plan-3  H16  0.020
 6KO  plan-3  H8   0.020

