# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 08:05:03 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1n[nH]nc1c2ccc3c([nH]nc3c4[nH]c5ccc(CN6CCCCC6)cc5c4)c2
#
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
 710  710  (5-{3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazol-6-yl}-2H-1,2,3-triazol-4-yl)methanol  ligand  57  32  .  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_710
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
 710  C     C  CR16  0  -0.306  -4.0649   0.9064  -0.2631
 710  C1    C  CR6   0   0.044  -5.0700  -0.0901  -0.2128
 710  C2    C  CR16  0  -0.348  -4.7344  -1.4264  -0.3213
 710  C3    C  CR16  0  -0.335  -2.7355   0.5882  -0.3940
 710  C4    C  CR56  0  -0.088  -2.3721  -0.7632  -0.4721
 710  C5    C  CR56  0   0.450  -3.3811  -1.7404  -0.4550
 710  N     N  NR15  0  -0.547  -2.7487  -2.9289  -0.5870
 710  N6    N  N     0  -0.246  -1.4294  -2.7971  -0.6713
 710  C7    C  CR5   0   0.151  -1.1625  -1.5102  -0.6081
 710  C8    C  CR5   0   0.332   0.2052  -1.0384  -0.6901
 710  N9    N  NR15  0  -0.753   0.5833   0.1719  -0.1653
 710  C10   C  CR15  0  -0.434   1.2990  -1.6464  -1.2516
 710  C11   C  CR56  0   0.090   2.4091  -0.7762  -1.0500
 710  C12   C  CR56  0   0.323   1.9230   0.3512  -0.3564
 710  C13   C  CR16  0  -0.303   2.7595   1.3999   0.0248
 710  C14   C  CR16  0  -0.304   4.0949   1.3017  -0.3045
 710  C15   C  CR6   0   0.083   4.6120   0.1913  -1.0039
 710  C16   C  CR16  0  -0.418   3.7725  -0.8411  -1.3714
 710  C17   C  CH2   0  -0.326   6.0766   0.1583  -1.3555
 710  N18   N  NT    0  -0.411   6.9311   0.4060  -0.2113
 710  C19   C  CH2   0  -0.275   8.3034   0.6530  -0.6170
 710  C20   C  CH2   0  -0.437   9.1733   1.0250   0.5740
 710  C21   C  CH2   0  -0.440   9.1166  -0.0560   1.6452
 710  C22   C  CH2   0  -0.436   7.6668  -0.3490   2.0088
 710  C23   C  CH2   0  -0.270   6.8494  -0.6653   0.7657
 710  C24   C  CR5   0   0.194  -6.4768   0.2894  -0.0654
 710  C25   C  CR5   0   0.136  -7.0796   1.3872   0.5844
 710  N26   N  N     0  -0.252  -8.3907   1.2578   0.4609
 710  N27   N  NR15  0  -0.220  -8.5441   0.1585  -0.2245
 710  N28   N  N     0  -0.267  -7.4509  -0.4638  -0.5621
 710  C29   C  CH2   0  -0.277  -6.4779   2.5209   1.3417
 710  O     O  OH1   0  -0.661  -5.6235   1.9967   2.3313
 710  H     H  HCR6  0   0.248  -4.3460   1.9490  -0.2259
 710  H2    H  HCR6  0   0.272  -5.4889  -2.2010  -0.2911
 710  H3    H  HCR6  0   0.255  -2.0001   1.3797  -0.4479
 710  HN    H  HNR5  0   0.422  -3.1570  -3.8498  -0.5973
 710  HN9   H  HNR5  0   0.413   0.0060   0.7635   0.4091
 710  H10   H  HCR5  0   0.248   1.2958  -2.5936  -1.7676
 710  H13   H  HCR6  0   0.256   2.3771   2.2597   0.5604
 710  H14   H  HCR6  0   0.239   4.7730   2.0933  -0.0119
 710  H16   H  HCR6  0   0.240   4.1696  -1.7046  -1.8937
 710  H171  H  HCH2  0   0.205   6.3116  -0.8025  -1.8450
 710  H172  H  HCH2  0   0.241   6.2828   0.9371  -2.0970
 710  H191  H  HCH2  0   0.179   8.7406  -0.2281  -1.1219
 710  H192  H  HCH2  0   0.231   8.3090   1.4661  -1.3476
 710  H201  H  HCH2  0   0.229  10.1991   1.1841   0.2342
 710  H202  H  HCH2  0   0.213   8.8237   1.9754   0.9890
 710  H211  H  HCH2  0   0.209   9.5879  -0.9696   1.2655
 710  H212  H  HCH2  0   0.229   9.6844   0.2449   2.5288
 710  H221  H  HCH2  0   0.228   7.6015  -1.1887   2.7044
 710  H222  H  HCH2  0   0.213   7.2303   0.5184   2.5132
 710  H231  H  HCH2  0   0.237   5.8030  -0.8121   1.0406
 710  H232  H  HCH2  0   0.179   7.1995  -1.6220   0.3346
 710  H27   H  HNR5  0   0.442  -9.4562  -0.1906  -0.4788
 710  H291  H  HCH2  0   0.234  -7.2902   3.1195   1.7704
 710  H292  H  HCH2  0   0.229  -5.9391   3.1801   0.6515
 710  HO    H  HOH1  0   0.461  -5.0191   2.6936   2.6018

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
 710  C    C1    aromatic  1.416  0.020  1.416
 710  C    C3    aromatic  1.373  0.020  1.373
 710  C    H     single    0.930  0.020  1.080
 710  C1   C2    aromatic  1.382  0.020  1.382
 710  C1   C24   single    1.465  0.020  1.465
 710  C2   C5    aromatic  1.396  0.020  1.396
 710  C2   H2    single    0.930  0.020  1.080
 710  C3   C4    aromatic  1.402  0.020  1.402
 710  C3   H3    single    0.930  0.020  1.080
 710  C4   C5    aromatic  1.405  0.020  1.405
 710  C4   C7    aromatic  1.428  0.020  1.428
 710  C5   N     aromatic  1.353  0.020  1.353
 710  N    N6    aromatic  1.329  0.020  1.329
 710  N    HN    single    0.860  0.020  1.020
 710  N6   C7    aromatic  1.316  0.020  1.316
 710  C7   C8    single    1.449  0.020  1.449
 710  C8   N9    aromatic  1.372  0.020  1.372
 710  C8   C10   aromatic  1.372  0.020  1.372
 710  N9   C12   aromatic  1.365  0.020  1.365
 710  N9   HN9   single    0.860  0.020  1.020
 710  C10  C11   aromatic  1.425  0.020  1.425
 710  C10  H10   single    0.930  0.020  1.080
 710  C11  C12   aromatic  1.410  0.020  1.410
 710  C11  C16   aromatic  1.402  0.020  1.402
 710  C12  C13   aromatic  1.395  0.020  1.395
 710  C13  C14   aromatic  1.379  0.020  1.379
 710  C13  H13   single    0.930  0.020  1.080
 710  C14  C15   aromatic  1.410  0.020  1.410
 710  C14  H14   single    0.930  0.020  1.080
 710  C15  C16   aromatic  1.381  0.020  1.381
 710  C15  C17   single    1.507  0.020  1.507
 710  C16  H16   single    0.930  0.020  1.080
 710  C17  N18   single    1.449  0.020  1.449
 710  C17  H171  single    0.970  0.020  1.090
 710  C17  H172  single    0.970  0.020  1.090
 710  N18  C19   single    1.452  0.020  1.452
 710  N18  C23   single    1.452  0.020  1.452
 710  C19  C20   single    1.521  0.020  1.521
 710  C19  H191  single    0.970  0.020  1.090
 710  C19  H192  single    0.970  0.020  1.090
 710  C20  C21   single    1.523  0.020  1.523
 710  C20  H201  single    0.970  0.020  1.090
 710  C20  H202  single    0.970  0.020  1.090
 710  C21  C22   single    1.523  0.020  1.523
 710  C21  H211  single    0.970  0.020  1.090
 710  C21  H212  single    0.970  0.020  1.090
 710  C22  C23   single    1.521  0.020  1.521
 710  C22  H221  single    0.970  0.020  1.090
 710  C22  H222  single    0.970  0.020  1.090
 710  C23  H231  single    0.970  0.020  1.090
 710  C23  H232  single    0.970  0.020  1.090
 710  C24  C25   aromatic  1.411  0.020  1.411
 710  C24  N28   aromatic  1.328  0.020  1.328
 710  C25  N26   aromatic  1.323  0.020  1.323
 710  C25  C29   single    1.490  0.020  1.490
 710  N26  N27   aromatic  1.305  0.020  1.305
 710  N27  N28   aromatic  1.302  0.020  1.302
 710  N27  H27   single    0.860  0.020  1.020
 710  C29  O     single    1.409  0.020  1.409
 710  C29  H291  single    0.970  0.020  1.090
 710  C29  H292  single    0.970  0.020  1.090
 710  O    HO    single    0.850  0.020  0.980

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
 710  H     C    C3    118.60  3.000
 710  H     C    C1    119.54  3.000
 710  C3    C    C1    121.83  3.000
 710  C24   C1   C2    119.45  3.000
 710  C24   C1   C     120.20  3.000
 710  C2    C1   C     120.34  3.000
 710  H2    C2   C5    121.19  3.000
 710  H2    C2   C1    121.38  3.000
 710  C5    C2   C1    117.42  3.000
 710  H3    C3   C4    121.76  3.000
 710  H3    C3   C     119.56  3.000
 710  C4    C3   C     118.66  3.000
 710  C7    C4   C5    104.22  3.000
 710  C7    C4   C3    136.82  3.000
 710  C5    C4   C3    118.94  3.000
 710  N     C5   C4    105.92  3.000
 710  N     C5   C2    131.33  3.000
 710  C4    C5   C2    122.75  3.000
 710  HN    N    N6    119.50  3.000
 710  HN    N    C5    127.93  3.000
 710  N6    N    C5    112.53  3.000
 710  C7    N6   N     107.18  3.000
 710  C8    C7   N6    120.48  3.000
 710  C8    C7   C4    129.38  3.000
 710  N6    C7   C4    110.14  3.000
 710  C10   C8   N9    109.14  3.000
 710  C10   C8   C7    129.16  3.000
 710  N9    C8   C7    121.71  3.000
 710  HN9   N9   C12   124.44  3.000
 710  HN9   N9   C8    125.35  3.000
 710  C12   N9   C8    109.43  3.000
 710  H10   C10  C11   127.32  3.000
 710  H10   C10  C8    125.65  3.000
 710  C11   C10  C8    107.01  3.000
 710  C16   C11  C12   119.01  3.000
 710  C16   C11  C10   134.17  3.000
 710  C12   C11  C10   106.82  3.000
 710  C13   C12  C11   121.93  3.000
 710  C13   C12  N9    130.48  3.000
 710  C11   C12  N9    107.59  3.000
 710  H13   C13  C14   121.11  3.000
 710  H13   C13  C12   121.37  3.000
 710  C14   C13  C12   117.52  3.000
 710  H14   C14  C15   118.68  3.000
 710  H14   C14  C13   119.34  3.000
 710  C15   C14  C13   121.97  3.000
 710  C17   C15  C16   120.84  3.000
 710  C17   C15  C14   119.30  3.000
 710  C16   C15  C14   119.85  3.000
 710  H16   C16  C15   120.07  3.000
 710  H16   C16  C11   120.22  3.000
 710  C15   C16  C11   119.71  3.000
 710  H172  C17  H171  106.19  3.000
 710  H172  C17  N18   107.58  3.000
 710  H171  C17  N18   111.93  3.000
 710  H172  C17  C15   108.99  3.000
 710  H171  C17  C15   109.24  3.000
 710  N18   C17  C15   112.65  3.000
 710  C23   N18  C19   111.51  3.000
 710  C23   N18  C17   111.83  3.000
 710  C19   N18  C17   111.45  3.000
 710  H192  C19  H191  106.59  3.000
 710  H192  C19  C20   109.79  3.000
 710  H191  C19  C20   109.05  3.000
 710  H192  C19  N18   108.55  3.000
 710  H191  C19  N18   111.45  3.000
 710  C20   C19  N18   111.30  3.000
 710  H202  C20  H201  106.94  3.000
 710  H202  C20  C21   109.74  3.000
 710  H201  C20  C21   110.93  3.000
 710  H202  C20  C19   109.06  3.000
 710  H201  C20  C19   109.21  3.000
 710  C21   C20  C19   110.85  3.000
 710  H212  C21  H211  106.64  3.000
 710  H212  C21  C22   110.77  3.000
 710  H211  C21  C22   109.37  3.000
 710  H212  C21  C20   110.74  3.000
 710  H211  C21  C20   109.39  3.000
 710  C22   C21  C20   109.87  3.000
 710  H222  C22  H221  106.98  3.000
 710  H222  C22  C23   109.09  3.000
 710  H221  C22  C23   109.18  3.000
 710  H222  C22  C21   109.71  3.000
 710  H221  C22  C21   110.90  3.000
 710  C23   C22  C21   110.88  3.000
 710  H232  C23  H231  106.57  3.000
 710  H232  C23  C22   109.16  3.000
 710  H231  C23  C22   109.71  3.000
 710  H232  C23  N18   110.97  3.000
 710  H231  C23  N18   108.82  3.000
 710  C22   C23  N18   111.48  3.000
 710  N28   C24  C25   107.47  3.000
 710  N28   C24  C1    121.34  3.000
 710  C25   C24  C1    131.18  3.000
 710  C29   C25  N26   121.46  3.000
 710  C29   C25  C24   130.80  3.000
 710  N26   C25  C24   107.72  3.000
 710  N27   N26  C25   104.35  3.000
 710  H27   N27  N28   121.87  3.000
 710  H27   N27  N26   122.01  3.000
 710  N28   N27  N26   116.11  3.000
 710  N27   N28  C24   104.35  3.000
 710  H292  C29  H291  106.38  3.000
 710  H292  C29  O     111.59  3.000
 710  H291  C29  O     112.20  3.000
 710  H292  C29  C25   109.64  3.000
 710  H291  C29  C25   108.36  3.000
 710  O     C29  C25   108.60  3.000
 710  HO    O    C29   108.02  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
 710  CONST_01  C5   C2   C1   C       0.00   0.0  0
 710  CONST_04  C5   C4   C3   C       0.00   0.0  0
 710  CONST_05  C7   C4   C3   C     180.00   0.0  0
 710  CONST_06  C4   C3   C    C1      0.00   0.0  0
 710  CONST_07  C4   C5   C2   C1      0.00   0.0  0
 710  CONST_08  N    C5   C2   C1    180.00   0.0  0
 710  CONST_09  N26  C25  C24  C1    180.00   0.0  0
 710  CONST_10  N27  N28  C24  C1    180.00   0.0  0
 710  CONST_11  C3   C    C1   C2      0.00   0.0  0
 710  CONST_14  C3   C4   C5   C2      0.00   0.0  0
 710  CONST_15  C7   C4   C5   C2    180.00   0.0  0
 710  CONST_16  N6   N    C5   C2    180.00   0.0  0
 710  CONST_17  C24  C1   C    C3    180.00   0.0  0
 710  CONST_18  N    C5   C4   C3    180.00   0.0  0
 710  CONST_19  N6   C7   C4   C3    180.00   0.0  0
 710  CONST_20  C8   C7   C4   C3      0.00   0.0  0
 710  CONST_21  N6   N    C5   C4      0.00   0.0  0
 710  CONST_22  N    N6   C7   C4      0.00   0.0  0
 710  CONST_25  C24  C1   C2   C5    180.00   0.0  0
 710  CONST_26  N6   C7   C4   C5      0.00   0.0  0
 710  CONST_27  C8   C7   C4   C5    180.00   0.0  0
 710  CONST_28  C7   N6   N    C5      0.00   0.0  0
 710  CONST_29  C7   C4   C5   N       0.00   0.0  0
 710  CONST_30  C8   C7   N6   N     180.00   0.0  0
 710  CONST_33  C12  N9   C8   C7    180.00   0.0  0
 710  CONST_34  C11  C10  C8   C7    180.00   0.0  0
 710  CONST_35  C11  C12  N9   C8      0.00   0.0  0
 710  CONST_36  C13  C12  N9   C8    180.00   0.0  0
 710  CONST_37  C12  C11  C10  C8      0.00   0.0  0
 710  CONST_38  C16  C11  C10  C8    180.00   0.0  0
 710  CONST_39  C11  C10  C8   N9      0.00   0.0  0
 710  CONST_40  C10  C11  C12  N9      0.00   0.0  0
 710  CONST_41  C16  C11  C12  N9    180.00   0.0  0
 710  CONST_42  C14  C13  C12  N9    180.00   0.0  0
 710  CONST_43  C12  N9   C8   C10     0.00   0.0  0
 710  CONST_44  C13  C12  C11  C10   180.00   0.0  0
 710  CONST_45  C15  C16  C11  C10   180.00   0.0  0
 710  CONST_46  C14  C13  C12  C11     0.00   0.0  0
 710  CONST_47  C14  C15  C16  C11     0.00   0.0  0
 710  CONST_48  C15  C16  C11  C12     0.00   0.0  0
 710  CONST_49  C15  C14  C13  C12     0.00   0.0  0
 710  CONST_50  C16  C11  C12  C13     0.00   0.0  0
 710  CONST_51  C16  C15  C14  C13     0.00   0.0  0
 710  CONST_52  N27  N26  C25  C24     0.00   0.0  0
 710  CONST_53  N26  N27  N28  C24     0.00   0.0  0
 710  CONST_54  N27  N28  C24  C25     0.00   0.0  0
 710  CONST_55  N28  N27  N26  C25     0.00   0.0  0
 710  CONST_56  N28  C24  C25  N26     0.00   0.0  0
 710  CONST_57  C29  C25  C24  C1      0.00   0.0  0
 710  CONST_58  C17  C15  C16  C11   180.00   0.0  0
 710  CONST_59  C17  C15  C14  C13   180.00   0.0  0
 710  CONST_60  C29  C25  N26  N27   180.00   0.0  0
 710  CONST_61  C29  C25  C24  N28   180.00   0.0  0
 710  CONST_62  H2   C2   C1   C     180.00   0.0  0
 710  CONST_63  H3   C3   C    C1    180.00   0.0  0
 710  CONST_64  H    C    C1   C2    180.00   0.0  0
 710  CONST_65  HN   N    C5   C2      0.00   0.0  0
 710  CONST_66  HN9  N9   C8   C7      0.00   0.0  0
 710  CONST_67  H10  C10  C8   C7      0.00   0.0  0
 710  CONST_68  H13  C13  C12  N9      0.00   0.0  0
 710  CONST_69  H16  C16  C11  C10     0.00   0.0  0
 710  CONST_70  H14  C14  C13  C12   180.00   0.0  0
 710  CONST_71  H27  N27  N28  C24   180.00   0.0  0
 710  Var_01    C21  C20  C19  N18    56.41  30.0  1
 710  Var_02    C21  C22  C23  N18   -55.96  30.0  1
 710  Var_03    C22  C23  N18  C19    58.75  30.0  1
 710  Var_04    C22  C21  C20  C19   -53.28  30.0  1
 710  Var_05    C23  N18  C19  C20   -58.92  30.0  1
 710  Var_06    C23  C22  C21  C20    53.03  30.0  1
 710  Var_07    N18  C17  C15  C14    51.74  30.0  2
 710  Var_08    C19  N18  C17  C15  -167.72  30.0  3
 710  Var_09    O    C29  C25  C24   -52.83  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
 710  plan-1  C1   0.020
 710  plan-1  C24  0.020
 710  plan-1  C25  0.020
 710  plan-1  N26  0.020
 710  plan-1  N27  0.020
 710  plan-1  N28  0.020
 710  plan-1  C29  0.020
 710  plan-1  H27  0.020
 710  plan-2  C    0.020
 710  plan-2  C1   0.020
 710  plan-2  C2   0.020
 710  plan-2  C3   0.020
 710  plan-2  C4   0.020
 710  plan-2  C5   0.020
 710  plan-2  N    0.020
 710  plan-2  N6   0.020
 710  plan-2  C7   0.020
 710  plan-2  C8   0.020
 710  plan-2  C24  0.020
 710  plan-2  H    0.020
 710  plan-2  H2   0.020
 710  plan-2  H3   0.020
 710  plan-2  HN   0.020
 710  plan-3  C7   0.020
 710  plan-3  C8   0.020
 710  plan-3  N9   0.020
 710  plan-3  C10  0.020
 710  plan-3  C11  0.020
 710  plan-3  C12  0.020
 710  plan-3  C13  0.020
 710  plan-3  C14  0.020
 710  plan-3  C15  0.020
 710  plan-3  C16  0.020
 710  plan-3  C17  0.020
 710  plan-3  HN9  0.020
 710  plan-3  H10  0.020
 710  plan-3  H13  0.020
 710  plan-3  H14  0.020
 710  plan-3  H16  0.020

