# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 03:51:32 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
#
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
 KB2  KB2  (3S)-3-(4-{(2S)-3-methyl-2-[(quinolin-6-ylmethyl)amino]butan-2-yl}-1H-1,2,3-triazol-1-yl)heptan-2-one  ligand  63  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KB2
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
 KB2  C1    C  CR16  0  -0.085   5.8602  -3.6278  -0.0946
 KB2  N2    N  N     0  -0.430   4.7937  -3.3750   0.6179
 KB2  C3    C  CR66  0   0.190   4.2203  -2.1542   0.5005
 KB2  C4    C  CR66  0   0.093   4.7339  -1.1535  -0.3601
 KB2  C5    C  CR16  0  -0.187   5.8844  -1.4683  -1.1139
 KB2  C6    C  CR16  0  -0.329   6.4509  -2.7052  -0.9820
 KB2  C7    C  CR16  0  -0.397   4.0874   0.1025  -0.4338
 KB2  C8    C  CR6   0   0.112   2.9747   0.3693   0.3172
 KB2  C9    C  CR16  0  -0.275   2.4615  -0.6417   1.1682
 KB2  C10   C  CR16  0  -0.282   3.0645  -1.8631   1.2635
 KB2  C11   C  CH2   0  -0.339   2.2937   1.7108   0.2730
 KB2  N12   N  NH1   0  -0.611   0.8788   1.5309   0.0246
 KB2  C13   C  CT    0   0.077  -0.0108   2.6835   0.1907
 KB2  C14   C  CR5   0   0.173  -1.3991   2.1099   0.0644
 KB2  N15   N  N     0  -0.321  -2.5224   2.8379  -0.1161
 KB2  N16   N  N     0  -0.099  -3.5450   2.0554  -0.1398
 KB2  N17   N  NR5   0  -0.270  -3.1107   0.8159   0.0187
 KB2  C18   C  CR15  0  -0.068  -1.7748   0.7927   0.1659
 KB2  C19   C  CH1   0  -0.192  -4.0726  -0.2600   0.1345
 KB2  C20   C  C     0   0.402  -4.4691  -0.4101   1.6084
 KB2  O21   O  O     0  -0.374  -3.6161  -0.4263   2.4612
 KB2  C22   C  CH3   0  -0.779  -5.9345  -0.5141   1.8882
 KB2  C23   C  CH2   0  -0.448  -3.5211  -1.5733  -0.4217
 KB2  C24   C  CH2   0  -0.432  -4.5405  -2.7068  -0.4137
 KB2  C25   C  CH2   0  -0.418  -3.9973  -3.9649  -1.0811
 KB2  C26   C  CH3   0  -0.664  -5.0057  -5.1048  -1.0809
 KB2  C27   C  CH1   0  -0.229   0.2807   3.8000  -0.8568
 KB2  C28   C  CH3   0  -0.669  -0.0081   3.3515  -2.2874
 KB2  C29   C  CH3   0  -0.666  -0.4012   5.1395  -0.5833
 KB2  C30   C  CH3   0  -0.684   0.1395   3.2287   1.6166
 KB2  H1    H  HCR6  0   0.263   6.3001  -4.6132   0.0195
 KB2  H5    H  HCR6  0   0.271   6.3063  -0.7297  -1.7846
 KB2  H6    H  HCR6  0   0.271   7.3345  -2.9851  -1.5386
 KB2  H7    H  HCR6  0   0.255   4.4911   0.8580  -1.0991
 KB2  H9    H  HCR6  0   0.254   1.5705  -0.4319   1.7461
 KB2  H10   H  HCR6  0   0.257   2.6711  -2.6285   1.9203
 KB2  H11   H  HCH2  0   0.253   2.4247   2.1885   1.2466
 KB2  H11A  H  HCH2  0   0.226   2.8088   2.3524  -0.4553
 KB2  HN12  H  HNH1  0   0.347   0.7540   1.1344  -0.8991
 KB2  H18   H  HCR5  0   0.304  -1.2047  -0.1054   0.3191
 KB2  H19   H  HCH1  0   0.299  -4.9414   0.0434  -0.4532
 KB2  H22   H  HCH3  0   0.270  -6.4068  -1.2490   1.2345
 KB2  H22A  H  HCH3  0   0.271  -6.1315  -0.7662   2.9273
 KB2  H22B  H  HCH3  0   0.281  -6.4017   0.4459   1.6540
 KB2  H23   H  HCH2  0   0.262  -3.1920  -1.3879  -1.4472
 KB2  H23A  H  HCH2  0   0.245  -2.6397  -1.8781   0.1483
 KB2  H24   H  HCH2  0   0.227  -4.8297  -2.9530   0.6126
 KB2  H24A  H  HCH2  0   0.228  -5.4535  -2.3872  -0.9267
 KB2  H25   H  HCH2  0   0.219  -3.7069  -3.7314  -2.1094
 KB2  H25A  H  HCH2  0   0.219  -3.0830  -4.2780  -0.5686
 KB2  H26   H  HCH3  0   0.230  -4.6069  -5.9907  -1.5757
 KB2  H26A  H  HCH3  0   0.219  -5.2811  -5.3906  -0.0643
 KB2  H26B  H  HCH3  0   0.219  -5.9209  -4.8191  -1.6028
 KB2  H27   H  HCH1  0   0.230   1.3593   3.9800  -0.7809
 KB2  H28   H  HCH3  0   0.225  -1.0768   3.2113  -2.4564
 KB2  H28A  H  HCH3  0   0.232   0.3391   4.1060  -2.9948
 KB2  H28B  H  HCH3  0   0.218   0.4957   2.4197  -2.5502
 KB2  H29   H  HCH3  0   0.227  -0.1325   5.5490   0.3906
 KB2  H29A  H  HCH3  0   0.222  -0.0912   5.8692  -1.3339
 KB2  H29B  H  HCH3  0   0.232  -1.4855   5.0561  -0.6266
 KB2  H30   H  HCH3  0   0.233   1.0644   3.7941   1.7436
 KB2  H30A  H  HCH3  0   0.248  -0.6857   3.8943   1.8640
 KB2  H30B  H  HCH3  0   0.242   0.1354   2.4051   2.3316

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
 KB2  C1   C6    aromatic  1.410  0.020  1.410
 KB2  C1   N2    aromatic  1.307  0.020  1.307
 KB2  C1   H1    single    0.930  0.020  1.080
 KB2  N2   C3    aromatic  1.354  0.020  1.354
 KB2  C3   C4    aromatic  1.416  0.020  1.416
 KB2  C3   C10   aromatic  1.415  0.020  1.415
 KB2  C5   C4    aromatic  1.411  0.020  1.411
 KB2  C4   C7    aromatic  1.415  0.020  1.415
 KB2  C6   C5    aromatic  1.367  0.020  1.367
 KB2  C5   H5    single    0.930  0.020  1.080
 KB2  C6   H6    single    0.930  0.020  1.080
 KB2  C7   C8    aromatic  1.369  0.020  1.369
 KB2  C7   H7    single    0.930  0.020  1.080
 KB2  C9   C8    aromatic  1.418  0.020  1.418
 KB2  C8   C11   single    1.505  0.020  1.505
 KB2  C10  C9    aromatic  1.365  0.020  1.365
 KB2  C9   H9    single    0.930  0.020  1.080
 KB2  C10  H10   single    0.930  0.020  1.080
 KB2  C11  N12   single    1.448  0.020  1.448
 KB2  C11  H11   single    0.970  0.020  1.090
 KB2  C11  H11A  single    0.970  0.020  1.090
 KB2  N12  C13   single    1.465  0.020  1.465
 KB2  N12  HN12  single    0.890  0.020  1.040
 KB2  C27  C13   single    1.558  0.020  1.558
 KB2  C13  C14   single    1.507  0.020  1.507
 KB2  C13  C30   single    1.534  0.020  1.534
 KB2  N15  C14   aromatic  1.351  0.020  1.351
 KB2  C14  C18   aromatic  1.373  0.020  1.373
 KB2  N15  N16   aromatic  1.288  0.020  1.288
 KB2  N16  N17   aromatic  1.323  0.020  1.323
 KB2  N17  C18   aromatic  1.344  0.020  1.344
 KB2  N17  C19   single    1.448  0.020  1.448
 KB2  C18  H18   single    0.930  0.020  1.080
 KB2  C19  C23   single    1.529  0.020  1.529
 KB2  C19  C20   single    1.534  0.020  1.534
 KB2  C19  H19   single    0.970  0.020  1.090
 KB2  C20  O21   double    1.206  0.020  1.206
 KB2  C20  C22   single    1.496  0.020  1.496
 KB2  C22  H22   single    0.970  0.020  1.090
 KB2  C22  H22A  single    0.970  0.020  1.090
 KB2  C22  H22B  single    0.970  0.020  1.090
 KB2  C24  C23   single    1.524  0.020  1.524
 KB2  C23  H23   single    0.970  0.020  1.090
 KB2  C23  H23A  single    0.970  0.020  1.090
 KB2  C25  C24   single    1.524  0.020  1.524
 KB2  C24  H24   single    0.970  0.020  1.090
 KB2  C24  H24A  single    0.970  0.020  1.090
 KB2  C25  C26   single    1.522  0.020  1.522
 KB2  C25  H25   single    0.970  0.020  1.090
 KB2  C25  H25A  single    0.970  0.020  1.090
 KB2  C26  H26   single    0.970  0.020  1.090
 KB2  C26  H26A  single    0.970  0.020  1.090
 KB2  C26  H26B  single    0.970  0.020  1.090
 KB2  C28  C27   single    1.527  0.020  1.527
 KB2  C27  C29   single    1.528  0.020  1.528
 KB2  C27  H27   single    0.970  0.020  1.090
 KB2  C28  H28   single    0.970  0.020  1.090
 KB2  C28  H28A  single    0.970  0.020  1.090
 KB2  C28  H28B  single    0.970  0.020  1.090
 KB2  C29  H29   single    0.970  0.020  1.090
 KB2  C29  H29A  single    0.970  0.020  1.090
 KB2  C29  H29B  single    0.970  0.020  1.090
 KB2  C30  H30   single    0.970  0.020  1.090
 KB2  C30  H30A  single    0.970  0.020  1.090
 KB2  C30  H30B  single    0.970  0.020  1.090

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
 KB2  H1    C1   C6    119.38  3.000
 KB2  H1    C1   N2    116.68  3.000
 KB2  C6    C1   N2    123.94  3.000
 KB2  C3    N2   C1    118.20  3.000
 KB2  C10   C3   C4    118.58  3.000
 KB2  C10   C3   N2    118.99  3.000
 KB2  C4    C3   N2    122.43  3.000
 KB2  C7    C4   C5    122.88  3.000
 KB2  C7    C4   C3    119.56  3.000
 KB2  C5    C4   C3    117.56  3.000
 KB2  H5    C5   C6    121.02  3.000
 KB2  H5    C5   C4    119.75  3.000
 KB2  C6    C5   C4    119.23  3.000
 KB2  H6    C6   C5    121.56  3.000
 KB2  H6    C6   C1    119.80  3.000
 KB2  C5    C6   C1    118.64  3.000
 KB2  H7    C7   C8    120.23  3.000
 KB2  H7    C7   C4    118.70  3.000
 KB2  C8    C7   C4    121.07  3.000
 KB2  C11   C8   C9    119.31  3.000
 KB2  C11   C8   C7    121.70  3.000
 KB2  C9    C8   C7    118.99  3.000
 KB2  H9    C9   C10   119.97  3.000
 KB2  H9    C9   C8    118.70  3.000
 KB2  C10   C9   C8    121.33  3.000
 KB2  H10   C10  C9    120.94  3.000
 KB2  H10   C10  C3    118.59  3.000
 KB2  C9    C10  C3    120.47  3.000
 KB2  H11A  C11  H11   106.21  3.000
 KB2  H11A  C11  N12   114.65  3.000
 KB2  H11   C11  N12   108.94  3.000
 KB2  H11A  C11  C8    109.13  3.000
 KB2  H11   C11  C8    108.02  3.000
 KB2  N12   C11  C8    109.66  3.000
 KB2  HN12  N12  C13   109.66  3.000
 KB2  HN12  N12  C11   109.00  3.000
 KB2  C13   N12  C11   118.43  3.000
 KB2  C30   C13  C27   110.60  3.000
 KB2  C30   C13  C14   107.66  3.000
 KB2  C27   C13  C14   112.87  3.000
 KB2  C30   C13  N12   108.99  3.000
 KB2  C14   C13  N12   104.49  3.000
 KB2  C27   C13  N12   111.95  3.000
 KB2  C18   C14  N15   107.41  3.000
 KB2  C18   C14  C13   127.64  3.000
 KB2  N15   C14  C13   124.89  3.000
 KB2  N16   N15  C14   109.59  3.000
 KB2  N17   N16  N15   107.84  3.000
 KB2  C19   N17  C18   129.70  3.000
 KB2  C19   N17  N16   119.19  3.000
 KB2  C18   N17  N16   110.83  3.000
 KB2  H18   C18  N17   123.86  3.000
 KB2  H18   C18  C14   131.83  3.000
 KB2  N17   C18  C14   104.31  3.000
 KB2  H19   C19  C23   109.26  3.000
 KB2  H19   C19  C20   109.80  3.000
 KB2  C23   C19  C20   111.02  3.000
 KB2  H19   C19  N17   106.21  3.000
 KB2  C20   C19  N17   108.74  3.000
 KB2  C23   C19  N17   111.68  3.000
 KB2  C22   C20  O21   124.03  3.000
 KB2  C22   C20  C19   116.10  3.000
 KB2  O21   C20  C19   119.87  3.000
 KB2  H22B  C22  H22A  109.33  3.000
 KB2  H22B  C22  H22   106.15  3.000
 KB2  H22A  C22  H22   109.76  3.000
 KB2  H22B  C22  C20   108.52  3.000
 KB2  H22A  C22  C20   111.87  3.000
 KB2  H22   C22  C20   111.03  3.000
 KB2  H23A  C23  H23   107.09  3.000
 KB2  H23A  C23  C24   109.22  3.000
 KB2  H23   C23  C24   109.42  3.000
 KB2  H23A  C23  C19   109.92  3.000
 KB2  H23   C23  C19   107.71  3.000
 KB2  C24   C23  C19   113.30  3.000
 KB2  H24A  C24  H24   106.54  3.000
 KB2  H24A  C24  C25   109.45  3.000
 KB2  H24   C24  C25   108.61  3.000
 KB2  H24A  C24  C23   109.76  3.000
 KB2  H24   C24  C23   110.42  3.000
 KB2  C25   C24  C23   111.91  3.000
 KB2  H25A  C25  H25   106.24  3.000
 KB2  H25A  C25  C26   109.84  3.000
 KB2  H25   C25  C26   109.62  3.000
 KB2  H25A  C25  C24   109.21  3.000
 KB2  H25   C25  C24   109.27  3.000
 KB2  C26   C25  C24   112.46  3.000
 KB2  H26B  C26  H26A  107.60  3.000
 KB2  H26B  C26  H26   107.60  3.000
 KB2  H26A  C26  H26   107.59  3.000
 KB2  H26B  C26  C25   111.07  3.000
 KB2  H26A  C26  C25   111.31  3.000
 KB2  H26   C26  C25   111.48  3.000
 KB2  H27   C27  C29   106.43  3.000
 KB2  H27   C27  C28   107.41  3.000
 KB2  C29   C27  C28   109.93  3.000
 KB2  H27   C27  C13   104.78  3.000
 KB2  C29   C27  C13   115.11  3.000
 KB2  C28   C27  C13   112.58  3.000
 KB2  H28B  C28  H28A  106.70  3.000
 KB2  H28B  C28  H28   107.77  3.000
 KB2  H28A  C28  H28   107.46  3.000
 KB2  H28B  C28  C27   112.90  3.000
 KB2  H28A  C28  C27   110.13  3.000
 KB2  H28   C28  C27   111.61  3.000
 KB2  H29B  C29  H29A  107.86  3.000
 KB2  H29B  C29  H29   108.05  3.000
 KB2  H29A  C29  H29   107.05  3.000
 KB2  H29B  C29  C27   111.73  3.000
 KB2  H29A  C29  C27   109.65  3.000
 KB2  H29   C29  C27   112.29  3.000
 KB2  H30B  C30  H30A  108.05  3.000
 KB2  H30B  C30  H30   108.55  3.000
 KB2  H30A  C30  H30   107.41  3.000
 KB2  H30B  C30  C13   109.91  3.000
 KB2  H30A  C30  C13   110.75  3.000
 KB2  H30   C30  C13   112.04  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
 KB2  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 KB2  CONST_02  C4   C3   N2   C1      0.00   0.0  0
 KB2  CONST_03  C10  C3   N2   C1    180.00   0.0  0
 KB2  CONST_04  C5   C6   C1   N2      0.00   0.0  0
 KB2  CONST_05  C5   C4   C3   N2      0.00   0.0  0
 KB2  CONST_06  C7   C4   C3   N2    180.00   0.0  0
 KB2  CONST_07  C9   C10  C3   N2    180.00   0.0  0
 KB2  CONST_08  C6   C1   N2   C3      0.00   0.0  0
 KB2  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 KB2  CONST_10  C8   C7   C4   C3      0.00   0.0  0
 KB2  CONST_11  C8   C9   C10  C3      0.00   0.0  0
 KB2  CONST_12  C9   C10  C3   C4      0.00   0.0  0
 KB2  CONST_13  C9   C8   C7   C4      0.00   0.0  0
 KB2  CONST_14  C10  C3   C4   C5    180.00   0.0  0
 KB2  CONST_15  C8   C7   C4   C5    180.00   0.0  0
 KB2  CONST_16  C7   C4   C5   C6    180.00   0.0  0
 KB2  CONST_17  C10  C3   C4   C7      0.00   0.0  0
 KB2  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 KB2  CONST_19  N17  N16  N15  C14     0.00   0.0  0
 KB2  CONST_20  N16  N17  C18  C14     0.00   0.0  0
 KB2  CONST_21  N17  C18  C14  N15     0.00   0.0  0
 KB2  CONST_22  C18  N17  N16  N15     0.00   0.0  0
 KB2  CONST_23  C18  C14  N15  N16     0.00   0.0  0
 KB2  CONST_24  C11  C8   C7   C4    180.00   0.0  0
 KB2  CONST_25  C11  C8   C9   C10   180.00   0.0  0
 KB2  CONST_26  N16  N15  C14  C13   180.00   0.0  0
 KB2  CONST_27  N17  C18  C14  C13   180.00   0.0  0
 KB2  CONST_28  C19  N17  C18  C14   180.00   0.0  0
 KB2  CONST_29  C19  N17  N16  N15   180.00   0.0  0
 KB2  CONST_30  H5   C5   C6   C1    180.00   0.0  0
 KB2  CONST_31  H6   C6   C1   N2    180.00   0.0  0
 KB2  CONST_32  H10  C10  C3   N2      0.00   0.0  0
 KB2  CONST_33  H1   C1   N2   C3    180.00   0.0  0
 KB2  CONST_34  H7   C7   C4   C3    180.00   0.0  0
 KB2  CONST_35  H9   C9   C10  C3    180.00   0.0  0
 KB2  CONST_36  H18  C18  C14  N15   180.00   0.0  0
 KB2  Var_01    N12  C11  C8   C7    128.55  30.0  2
 KB2  Var_02    C13  N12  C11  C8    168.74  30.0  3
 KB2  Var_03    C25  C24  C23  C19   175.18  30.0  1
 KB2  Var_04    C26  C25  C24  C23  -179.96  30.0  1
 KB2  Var_05    H28  C28  C27  C13    68.65  30.0  3
 KB2  Var_06    H29  C29  C27  C13    57.82  30.0  3
 KB2  Var_07    H22  C22  C20  C19    48.46  30.0  3
 KB2  Var_08    H26  C26  C25  C24   179.09  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
 KB2  chir_01  C13  C27  C14  C30  positiv
 KB2  chir_02  C19  N17  C23  C20  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
 KB2  plan-1  C13  0.020
 KB2  plan-1  C14  0.020
 KB2  plan-1  N15  0.020
 KB2  plan-1  N16  0.020
 KB2  plan-1  N17  0.020
 KB2  plan-1  C18  0.020
 KB2  plan-1  C19  0.020
 KB2  plan-1  H18  0.020
 KB2  plan-2  C1   0.020
 KB2  plan-2  N2   0.020
 KB2  plan-2  C3   0.020
 KB2  plan-2  C4   0.020
 KB2  plan-2  C5   0.020
 KB2  plan-2  C6   0.020
 KB2  plan-2  C7   0.020
 KB2  plan-2  C8   0.020
 KB2  plan-2  C9   0.020
 KB2  plan-2  C10  0.020
 KB2  plan-2  C11  0.020
 KB2  plan-2  H1   0.020
 KB2  plan-2  H5   0.020
 KB2  plan-2  H6   0.020
 KB2  plan-2  H7   0.020
 KB2  plan-2  H9   0.020
 KB2  plan-2  H10  0.020
 KB2  plan-3  C19  0.020
 KB2  plan-3  C20  0.020
 KB2  plan-3  O21  0.020
 KB2  plan-3  C22  0.020

