# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 22:10:35 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1ccc(cc1)c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2
#
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
 4K0  4K0  4-[3-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzonitrile  ligand  39  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4K0
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
 4K0  N23   N  NS    0  -0.242  -6.6727   3.1936   0.6769
 4K0  C22   C  CSP   0   0.062  -5.8096   2.4361   0.5875
 4K0  C19   C  CR6   0   0.004  -4.7400   1.4969   0.4782
 4K0  C20   C  CR16  0  -0.222  -3.4581   1.9423   0.1554
 4K0  C18   C  CR16  0  -0.218  -4.9837   0.1433   0.6964
 4K0  C17   C  CR16  0  -0.291  -3.9430  -0.7621   0.5944
 4K0  C16   C  CR6   0   0.081  -2.6582  -0.3276   0.2728
 4K0  C21   C  CR16  0  -0.255  -2.4261   1.0312   0.0528
 4K0  C12   C  CR6   0   0.195  -1.5479  -1.2846   0.1521
 4K0  N15   N  N     0  -0.201  -0.5637  -0.9565  -0.6251
 4K0  N7    N  N     0  -0.380   0.4209  -1.8390  -0.6704
 4K0  C8    C  CR56  0   0.583   0.4495  -3.0332   0.0102
 4K0  N14   N  N     0  -0.379  -0.5664  -3.3797   0.8190
 4K0  C13   C  CR16  0  -0.080  -1.5355  -2.5295   0.8906
 4K0  C11   C  CR5   0   0.475   1.5781  -1.7889  -1.3756
 4K0  N10   N  N     0  -0.300   2.2465  -2.8846  -1.1258
 4K0  N9    N  N     0  -0.335   1.5555  -3.6660  -0.2682
 4K0  C24   C  CH2   0  -0.635   1.9926  -0.6429  -2.2241
 4K0  C25   C  CR5   0  -0.042   2.2516   0.5831  -1.4073
 4K0  C26   C  CR15  0  -0.038   1.5515   1.7548  -1.4293
 4K0  C1    C  CR56  0   0.002   3.2736   0.7482  -0.4212
 4K0  C6    C  CR16  0  -0.240   4.3039  -0.0335   0.0954
 4K0  C5    C  CR16  0  -0.344   5.1018   0.5300   1.0763
 4K0  C2    C  CR56  0   0.468   3.1310   2.0531   0.1055
 4K0  N27   N  NR15  0  -0.670   2.0776   2.6374  -0.5266
 4K0  N3    N  N     0  -0.426   3.8835   2.6080   1.0417
 4K0  C4    C  CR16  0  -0.089   4.8551   1.8374   1.5107
 4K0  H20   H  HCR6  0   0.291  -3.2709   2.9944  -0.0079
 4K0  H18   H  HCR6  0   0.293  -5.9788  -0.2009   0.9407
 4K0  H21   H  HCR6  0   0.280  -1.4310   1.3798  -0.1869
 4K0  H17   H  HCR6  0   0.282  -4.1551  -1.8110   0.7494
 4K0  H13   H  HCR6  0   0.303  -2.3596  -2.7677   1.5508
 4K0  H241  H  HCH2  0   0.291   2.8897  -0.9500  -2.7649
 4K0  H242  H  HCH2  0   0.294   1.2219  -0.4418  -2.9714
 4K0  H26   H  HCR5  0   0.293   0.7008   2.0288  -2.0331
 4K0  H27   H  HNR5  0   0.412   1.7449   3.5738  -0.3648
 4K0  H6    H  HCR6  0   0.256   4.4775  -1.0448  -0.2509
 4K0  H5    H  HCR6  0   0.264   5.9161  -0.0289   1.5160
 4K0  H4    H  HCR6  0   0.256   5.4822   2.2726   2.2806

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
 4K0  N23  C22   triple    1.152  0.020  1.152
 4K0  C22  C19   single    1.428  0.020  1.428
 4K0  C19  C20   aromatic  1.395  0.020  1.395
 4K0  C19  C18   aromatic  1.393  0.020  1.393
 4K0  C20  C21   aromatic  1.380  0.020  1.380
 4K0  C18  C17   aromatic  1.383  0.020  1.383
 4K0  C17  C16   aromatic  1.394  0.020  1.394
 4K0  C16  C21   aromatic  1.396  0.020  1.396
 4K0  C16  C12   single    1.471  0.020  1.471
 4K0  C12  N15   aromatic  1.296  0.020  1.296
 4K0  C12  C13   aromatic  1.448  0.020  1.448
 4K0  N15  N7    aromatic  1.323  0.020  1.323
 4K0  N7   C8    aromatic  1.375  0.020  1.375
 4K0  N7   C11   aromatic  1.356  0.020  1.356
 4K0  C8   N14   aromatic  1.344  0.020  1.344
 4K0  C8   N9    aromatic  1.304  0.020  1.304
 4K0  N14  C13   aromatic  1.291  0.020  1.291
 4K0  C11  N10   aromatic  1.308  0.020  1.308
 4K0  C11  C24   single    1.485  0.020  1.485
 4K0  N10  N9    aromatic  1.350  0.020  1.350
 4K0  C24  C25   single    1.496  0.020  1.496
 4K0  C25  C26   aromatic  1.365  0.020  1.365
 4K0  C25  C1    aromatic  1.430  0.020  1.430
 4K0  C26  N27   aromatic  1.368  0.020  1.368
 4K0  C1   C6    aromatic  1.393  0.020  1.393
 4K0  C1   C2    aromatic  1.414  0.020  1.414
 4K0  C6   C5    aromatic  1.384  0.020  1.384
 4K0  C5   C4    aromatic  1.400  0.020  1.400
 4K0  C2   N27   aromatic  1.360  0.020  1.360
 4K0  C2   N3    aromatic  1.323  0.020  1.323
 4K0  N3   C4    aromatic  1.326  0.020  1.326
 4K0  C20  H20   single    0.930  0.020  1.080
 4K0  C18  H18   single    0.930  0.020  1.080
 4K0  C21  H21   single    0.930  0.020  1.080
 4K0  C17  H17   single    0.930  0.020  1.080
 4K0  C13  H13   single    0.930  0.020  1.080
 4K0  C24  H241  single    0.970  0.020  1.090
 4K0  C24  H242  single    0.970  0.020  1.090
 4K0  C26  H26   single    0.930  0.020  1.080
 4K0  N27  H27   single    0.860  0.020  1.020
 4K0  C6   H6    single    0.930  0.020  1.080
 4K0  C5   H5    single    0.930  0.020  1.080
 4K0  C4   H4    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
 4K0  C19   C22  N23   180.00  3.000
 4K0  C18   C19  C20   120.49  3.000
 4K0  C18   C19  C22   119.76  3.000
 4K0  C20   C19  C22   119.75  3.000
 4K0  H20   C20  C21   120.11  3.000
 4K0  H20   C20  C19   120.32  3.000
 4K0  C21   C20  C19   119.57  3.000
 4K0  H18   C18  C17   120.06  3.000
 4K0  H18   C18  C19   120.40  3.000
 4K0  C17   C18  C19   119.54  3.000
 4K0  H17   C17  C16   121.08  3.000
 4K0  H17   C17  C18   118.47  3.000
 4K0  C16   C17  C18   120.43  3.000
 4K0  C12   C16  C21   119.67  3.000
 4K0  C12   C16  C17   120.79  3.000
 4K0  C21   C16  C17   119.54  3.000
 4K0  H21   C21  C16   120.11  3.000
 4K0  H21   C21  C20   119.45  3.000
 4K0  C16   C21  C20   120.43  3.000
 4K0  C13   C12  N15   121.13  3.000
 4K0  C13   C12  C16   121.61  3.000
 4K0  N15   C12  C16   117.24  3.000
 4K0  N7    N15  C12   114.63  3.000
 4K0  C11   N7   C8    105.77  3.000
 4K0  C11   N7   N15   128.92  3.000
 4K0  C8    N7   N15   125.31  3.000
 4K0  N9    C8   N14   130.11  3.000
 4K0  N9    C8   N7    109.48  3.000
 4K0  N14   C8   N7    120.41  3.000
 4K0  C13   N14  C8    115.52  3.000
 4K0  H13   C13  N14   117.41  3.000
 4K0  H13   C13  C12   119.60  3.000
 4K0  N14   C13  C12   122.99  3.000
 4K0  C24   C11  N10   127.82  3.000
 4K0  C24   C11  N7    124.32  3.000
 4K0  N10   C11  N7    107.82  3.000
 4K0  N9    N10  C11   110.16  3.000
 4K0  N10   N9   C8    106.78  3.000
 4K0  H242  C24  H241  107.02  3.000
 4K0  H242  C24  C25   110.18  3.000
 4K0  H241  C24  C25   111.03  3.000
 4K0  H242  C24  C11   109.64  3.000
 4K0  H241  C24  C11   107.18  3.000
 4K0  C25   C24  C11   111.65  3.000
 4K0  C1    C25  C26   106.17  3.000
 4K0  C1    C25  C24   126.52  3.000
 4K0  C26   C25  C24   127.30  3.000
 4K0  H26   C26  N27   120.60  3.000
 4K0  H26   C26  C25   129.16  3.000
 4K0  N27   C26  C25   110.24  3.000
 4K0  C2    C1   C6    117.02  3.000
 4K0  C2    C1   C25   106.94  3.000
 4K0  C6    C1   C25   136.04  3.000
 4K0  H6    C6   C5    120.95  3.000
 4K0  H6    C6   C1    121.61  3.000
 4K0  C5    C6   C1    117.43  3.000
 4K0  H5    C5   C4    119.31  3.000
 4K0  H5    C5   C6    120.79  3.000
 4K0  C4    C5   C6    119.91  3.000
 4K0  N3    C2   N27   126.09  3.000
 4K0  N3    C2   C1    126.38  3.000
 4K0  N27   C2   C1    107.53  3.000
 4K0  H27   N27  C2    125.49  3.000
 4K0  H27   N27  C26   125.39  3.000
 4K0  C2    N27  C26   109.11  3.000
 4K0  C4    N3   C2    115.05  3.000
 4K0  H4    C4   N3    116.22  3.000
 4K0  H4    C4   C5    119.57  3.000
 4K0  N3    C4   C5    124.21  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
 4K0  CONST_01  C16  C21  C20  C19     0.00   0.0  0
 4K0  CONST_02  C16  C17  C18  C19     0.00   0.0  0
 4K0  CONST_03  C17  C18  C19  C20     0.00   0.0  0
 4K0  CONST_04  C17  C16  C21  C20     0.00   0.0  0
 4K0  CONST_05  C12  C16  C21  C20   180.00   0.0  0
 4K0  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 4K0  CONST_07  C21  C16  C17  C18     0.00   0.0  0
 4K0  CONST_08  C12  C16  C17  C18   180.00   0.0  0
 4K0  CONST_11  N7   N15  C12  C16   180.00   0.0  0
 4K0  CONST_12  N14  C13  C12  C16   180.00   0.0  0
 4K0  CONST_15  C8   N7   N15  C12     0.00   0.0  0
 4K0  CONST_16  C11  N7   N15  C12   180.00   0.0  0
 4K0  CONST_17  C8   N14  C13  C12     0.00   0.0  0
 4K0  CONST_18  N14  C13  C12  N15     0.00   0.0  0
 4K0  CONST_19  N14  C8   N7   N15     0.00   0.0  0
 4K0  CONST_20  N9   C8   N7   N15   180.00   0.0  0
 4K0  CONST_21  N10  C11  N7   N15   180.00   0.0  0
 4K0  CONST_22  C13  C12  N15  N7      0.00   0.0  0
 4K0  CONST_23  C13  N14  C8   N7      0.00   0.0  0
 4K0  CONST_24  N10  N9   C8   N7      0.00   0.0  0
 4K0  CONST_25  N9   N10  C11  N7      0.00   0.0  0
 4K0  CONST_26  N10  C11  N7   C8      0.00   0.0  0
 4K0  CONST_27  C11  N10  N9   C8      0.00   0.0  0
 4K0  CONST_28  C11  N7   C8   N14   180.00   0.0  0
 4K0  CONST_29  N10  N9   C8   N14   180.00   0.0  0
 4K0  CONST_30  N9   C8   N14  C13   180.00   0.0  0
 4K0  CONST_31  N9   C8   N7   C11     0.00   0.0  0
 4K0  CONST_32  C2   N27  C26  C25     0.00   0.0  0
 4K0  CONST_33  C5   C6   C1   C25   180.00   0.0  0
 4K0  CONST_34  N27  C2   C1   C25     0.00   0.0  0
 4K0  CONST_35  N3   C2   C1   C25   180.00   0.0  0
 4K0  CONST_36  C6   C1   C25  C26   180.00   0.0  0
 4K0  CONST_37  C2   C1   C25  C26     0.00   0.0  0
 4K0  CONST_38  C1   C2   N27  C26     0.00   0.0  0
 4K0  CONST_39  N3   C2   N27  C26   180.00   0.0  0
 4K0  CONST_40  N27  C26  C25  C1      0.00   0.0  0
 4K0  CONST_41  C4   C5   C6   C1      0.00   0.0  0
 4K0  CONST_42  C4   N3   C2   C1      0.00   0.0  0
 4K0  CONST_43  N27  C2   C1   C6    180.00   0.0  0
 4K0  CONST_44  N3   C2   C1   C6      0.00   0.0  0
 4K0  CONST_45  N3   C4   C5   C6      0.00   0.0  0
 4K0  CONST_46  C2   C1   C6   C5      0.00   0.0  0
 4K0  CONST_47  C2   N3   C4   C5      0.00   0.0  0
 4K0  CONST_48  C4   N3   C2   N27   180.00   0.0  0
 4K0  CONST_49  C21  C20  C19  C22   180.00   0.0  0
 4K0  CONST_50  C17  C18  C19  C22   180.00   0.0  0
 4K0  CONST_51  C24  C11  N7   N15     0.00   0.0  0
 4K0  CONST_52  C24  C11  N7   C8    180.00   0.0  0
 4K0  CONST_53  C24  C11  N10  N9    180.00   0.0  0
 4K0  CONST_54  N27  C26  C25  C24   180.00   0.0  0
 4K0  CONST_55  C6   C1   C25  C24     0.00   0.0  0
 4K0  CONST_56  C2   C1   C25  C24   180.00   0.0  0
 4K0  CONST_57  H21  C21  C20  C19   180.00   0.0  0
 4K0  CONST_58  H17  C17  C18  C19   180.00   0.0  0
 4K0  CONST_59  H18  C18  C19  C20   180.00   0.0  0
 4K0  CONST_60  H20  C20  C19  C18   180.00   0.0  0
 4K0  CONST_61  H13  C13  C12  C16     0.00   0.0  0
 4K0  CONST_62  H27  N27  C26  C25   180.00   0.0  0
 4K0  CONST_63  H6   C6   C1   C25     0.00   0.0  0
 4K0  CONST_64  H26  C26  C25  C1    180.00   0.0  0
 4K0  CONST_65  H5   C5   C6   C1    180.00   0.0  0
 4K0  CONST_66  H4   C4   C5   C6    180.00   0.0  0
 4K0  Var_01    C25  C24  C11  N7     65.85  30.0  2
 4K0  Var_02    C26  C25  C24  C11  -114.36  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
 4K0  plan-1  N23  0.020
 4K0  plan-1  C22  0.020
 4K0  plan-1  C19  0.020
 4K0  plan-1  C20  0.020
 4K0  plan-1  C18  0.020
 4K0  plan-1  C17  0.020
 4K0  plan-1  C16  0.020
 4K0  plan-1  C21  0.020
 4K0  plan-1  C12  0.020
 4K0  plan-1  H20  0.020
 4K0  plan-1  H18  0.020
 4K0  plan-1  H21  0.020
 4K0  plan-1  H17  0.020
 4K0  plan-2  C16  0.020
 4K0  plan-2  C12  0.020
 4K0  plan-2  N15  0.020
 4K0  plan-2  N7   0.020
 4K0  plan-2  C8   0.020
 4K0  plan-2  N14  0.020
 4K0  plan-2  C13  0.020
 4K0  plan-2  C11  0.020
 4K0  plan-2  N10  0.020
 4K0  plan-2  N9   0.020
 4K0  plan-2  C24  0.020
 4K0  plan-2  H13  0.020
 4K0  plan-3  C24  0.020
 4K0  plan-3  C25  0.020
 4K0  plan-3  C26  0.020
 4K0  plan-3  C1   0.020
 4K0  plan-3  C6   0.020
 4K0  plan-3  C5   0.020
 4K0  plan-3  C2   0.020
 4K0  plan-3  N27  0.020
 4K0  plan-3  N3   0.020
 4K0  plan-3  C4   0.020
 4K0  plan-3  H26  0.020
 4K0  plan-3  H27  0.020
 4K0  plan-3  H6   0.020
 4K0  plan-3  H5   0.020
 4K0  plan-3  H4   0.020

