# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 23:37:16 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2[nH]nc3CCc4c(OC)c(OC)c(OC)cc4c23
#
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
 97O  97O  6,7,8-trimethoxy-1-(4-methoxyphenyl)-4,5-dihydro-2~{H}-benzo[e]indazole  ligand  49  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_97O
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
 97O  C2   C  CR6   0   0.187  -2.7098  -1.6309   0.1658
 97O  O24  O  O2    0  -0.481  -3.5425  -2.7006   0.2530
 97O  C25  C  CH3   0  -0.408  -3.7344  -3.3949  -0.9719
 97O  C3   C  CR6   0   0.337  -1.3406  -1.7901   0.4119
 97O  O26  O  O2    0  -0.465  -0.9338  -3.0405   0.6965
 97O  C27  C  CH3   0  -0.441   0.4424  -3.2540   0.9365
 97O  C4   C  CR16  0  -0.537  -0.5061  -0.6831   0.3621
 97O  C5   C  CR66  0   0.136  -1.0151   0.5754   0.0418
 97O  C10  C  CR56  0  -0.190  -0.1820   1.7697  -0.0042
 97O  C11  C  CR5   0   0.412   1.1850   1.9979  -0.0520
 97O  C14  C  CR6   0  -0.019   2.3382   1.1042  -0.1626
 97O  C19  C  CR16  0  -0.282   2.3735   0.1073  -1.1418
 97O  C18  C  CR16  0  -0.321   3.4474  -0.7520  -1.2434
 97O  C17  C  CR6   0   0.380   4.5307  -0.6331  -0.3672
 97O  O20  O  O2    0  -0.467   5.5300  -1.5149  -0.5350
 97O  C21  C  CH3   0  -0.439   6.6370  -1.4607   0.3436
 97O  C16  C  CR16  0  -0.372   4.5159   0.3653   0.6036
 97O  C15  C  CR16  0  -0.281   3.4245   1.2193   0.6979
 97O  N12  N  NR15  0  -0.500   1.3237   3.3373   0.0224
 97O  N13  N  N     0  -0.286   0.1670   3.9967   0.0960
 97O  C9   C  CR56  0   0.220  -0.7521   3.0556   0.0818
 97O  C8   C  C     0  -0.518  -2.2245   3.2467   0.1789
 97O  C7   C  C     0  -0.516  -2.9161   2.1138  -0.5819
 97O  C6   C  CR66  0  -0.099  -2.3832   0.7516  -0.2032
 97O  C1   C  CR6   0   0.261  -3.2111  -0.3697  -0.1465
 97O  O22  O  O2    0  -0.486  -4.5387  -0.2522  -0.4257
 97O  C23  C  CH3   0  -0.412  -5.3621  -0.0807   0.7203
 97O  H1   H  HCH3  0   0.221  -4.2014  -2.7581  -1.7270
 97O  H2   H  HCH3  0   0.221  -2.7936  -3.7826  -1.3700
 97O  H3   H  HCH3  0   0.237  -4.3967  -4.2337  -0.7650
 97O  H4   H  HCH3  0   0.224   1.0566  -2.9714   0.0768
 97O  H5   H  HCH3  0   0.228   0.7936  -2.7054   1.8144
 97O  H6   H  HCH3  0   0.263   0.5635  -4.3189   1.1184
 97O  H7   H  HCR6  0   0.274   0.5483  -0.7835   0.5752
 97O  H8   H  HCR6  0   0.262   1.5493   0.0063  -1.8363
 97O  H9   H  HCR6  0   0.267   3.4599  -1.5207  -2.0057
 97O  H10  H  HCH3  0   0.231   7.1691  -0.5087   0.2724
 97O  H11  H  HCH3  0   0.231   6.3397  -1.6225   1.3827
 97O  H12  H  HCH3  0   0.262   7.3094  -2.2600   0.0425
 97O  H13  H  HCR6  0   0.283   5.3320   0.4906   1.3019
 97O  H14  H  HCR6  0   0.263   3.4231   1.9725   1.4761
 97O  H15  H  HNR5  0   0.417   2.1865   3.8535  -0.0501
 97O  H17  H  H     0   0.252  -2.5321   3.2265   1.2298
 97O  H18  H  H     0   0.259  -2.5281   4.2143  -0.2224
 97O  H20  H  H     0   0.258  -3.9912   2.1718  -0.4186
 97O  H21  H  H     0   0.252  -2.7642   2.2655  -1.6567
 97O  H22  H  HCH3  0   0.239  -6.3897  -0.0083   0.3694
 97O  H23  H  HCH3  0   0.228  -5.2826  -0.9258   1.4069
 97O  H24  H  HCH3  0   0.218  -5.1112   0.8364   1.2605

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
 97O  C2   O24  single    1.358  0.020  1.358
 97O  C2   C3   aromatic  1.400  0.020  1.400
 97O  C2   C1   aromatic  1.393  0.020  1.393
 97O  O24  C25  single    1.421  0.020  1.421
 97O  C3   O26  single    1.345  0.020  1.345
 97O  C3   C4   aromatic  1.387  0.020  1.387
 97O  O26  C27  single    1.413  0.020  1.413
 97O  C4   C5   aromatic  1.395  0.020  1.395
 97O  C5   C10  aromatic  1.457  0.020  1.457
 97O  C5   C6   aromatic  1.401  0.020  1.401
 97O  C10  C11  aromatic  1.387  0.020  1.387
 97O  C10  C9   aromatic  1.409  0.020  1.409
 97O  C11  C14  single    1.463  0.020  1.463
 97O  C11  N12  aromatic  1.349  0.020  1.349
 97O  C14  C19  aromatic  1.398  0.020  1.398
 97O  C14  C15  aromatic  1.391  0.020  1.391
 97O  C19  C18  aromatic  1.379  0.020  1.379
 97O  C18  C17  aromatic  1.398  0.020  1.398
 97O  C17  O20  single    1.343  0.020  1.343
 97O  C17  C16  aromatic  1.393  0.020  1.393
 97O  O20  C21  single    1.414  0.020  1.414
 97O  C16  C15  aromatic  1.389  0.020  1.389
 97O  N12  N13  aromatic  1.333  0.020  1.333
 97O  N13  C9   aromatic  1.316  0.020  1.316
 97O  C8   C7   single    1.530  0.020  1.530
 97O  C7   C6   single    1.511  0.020  1.511
 97O  C6   C1   aromatic  1.395  0.020  1.395
 97O  C1   O22  single    1.362  0.020  1.362
 97O  O22  C23  single    1.421  0.020  1.421
 97O  C25  H1   single    0.970  0.020  1.090
 97O  C25  H2   single    0.970  0.020  1.090
 97O  C25  H3   single    0.970  0.020  1.090
 97O  C27  H4   single    0.970  0.020  1.090
 97O  C27  H5   single    0.970  0.020  1.090
 97O  C27  H6   single    0.970  0.020  1.090
 97O  C4   H7   single    0.930  0.020  1.080
 97O  C19  H8   single    0.930  0.020  1.080
 97O  C18  H9   single    0.930  0.020  1.080
 97O  C21  H10  single    0.970  0.020  1.090
 97O  C21  H11  single    0.970  0.020  1.090
 97O  C21  H12  single    0.970  0.020  1.090
 97O  C16  H13  single    0.930  0.020  1.080
 97O  C15  H14  single    0.930  0.020  1.080
 97O  N12  H15  single    0.860  0.020  1.020
 97O  C8   H17  single    0.970  0.020  1.090
 97O  C8   H18  single    0.970  0.020  1.090
 97O  C7   H20  single    0.970  0.020  1.090
 97O  C7   H21  single    0.970  0.020  1.090
 97O  C23  H22  single    0.970  0.020  1.090
 97O  C23  H23  single    0.970  0.020  1.090
 97O  C23  H24  single    0.970  0.020  1.090
 97O  C8   C9   single    1.488  0.020  1.488

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
 97O  C1   C2   C3   119.63  3.000
 97O  C1   C2   O24  120.45  3.000
 97O  C3   C2   O24  119.91  3.000
 97O  C25  O24  C2   114.34  3.000
 97O  H3   C25  H2   108.64  3.000
 97O  H3   C25  H1   108.68  3.000
 97O  H2   C25  H1   108.85  3.000
 97O  H3   C25  O24  107.15  3.000
 97O  H2   C25  O24  111.79  3.000
 97O  H1   C25  O24  111.64  3.000
 97O  C4   C3   O26  124.56  3.000
 97O  C4   C3   C2   119.42  3.000
 97O  O26  C3   C2   116.01  3.000
 97O  C27  O26  C3   118.09  3.000
 97O  H6   C27  H5   108.76  3.000
 97O  H6   C27  H4   108.78  3.000
 97O  H5   C27  H4   108.74  3.000
 97O  H6   C27  O26  106.55  3.000
 97O  H5   C27  O26  111.92  3.000
 97O  H4   C27  O26  111.98  3.000
 97O  H7   C4   C5   119.03  3.000
 97O  H7   C4   C3   120.39  3.000
 97O  C5   C4   C3   120.58  3.000
 97O  C6   C5   C10  116.73  3.000
 97O  C6   C5   C4   120.66  3.000
 97O  C10  C5   C4   122.56  3.000
 97O  C9   C10  C11  104.52  3.000
 97O  C9   C10  C5   120.98  3.000
 97O  C11  C10  C5   134.40  3.000
 97O  N12  C11  C14  121.99  3.000
 97O  N12  C11  C10  105.25  3.000
 97O  C14  C11  C10  132.77  3.000
 97O  C15  C14  C19  118.21  3.000
 97O  C15  C14  C11  121.22  3.000
 97O  C19  C14  C11  120.56  3.000
 97O  H8   C19  C18  119.18  3.000
 97O  H8   C19  C14  119.78  3.000
 97O  C18  C19  C14  121.04  3.000
 97O  H9   C18  C17  119.51  3.000
 97O  H9   C18  C19  120.21  3.000
 97O  C17  C18  C19  120.27  3.000
 97O  C16  C17  O20  124.45  3.000
 97O  C16  C17  C18  119.30  3.000
 97O  O20  C17  C18  116.24  3.000
 97O  C21  O20  C17  118.65  3.000
 97O  H12  C21  H11  108.83  3.000
 97O  H12  C21  H10  108.74  3.000
 97O  H11  C21  H10  108.87  3.000
 97O  H12  C21  O20  106.49  3.000
 97O  H11  C21  O20  111.84  3.000
 97O  H10  C21  O20  111.96  3.000
 97O  H13  C16  C15  118.55  3.000
 97O  H13  C16  C17  121.67  3.000
 97O  C15  C16  C17  119.77  3.000
 97O  H14  C15  C16  118.52  3.000
 97O  H14  C15  C14  120.08  3.000
 97O  C16  C15  C14  121.39  3.000
 97O  H15  N12  N13  119.55  3.000
 97O  H15  N12  C11  126.34  3.000
 97O  N13  N12  C11  113.89  3.000
 97O  C9   N13  N12  104.58  3.000
 97O  C8   C9   N13  126.78  3.000
 97O  C8   C9   C10  121.43  3.000
 97O  N13  C9   C10  111.77  3.000
 97O  H18  C8   H17  106.93  3.000
 97O  H18  C8   C7   110.38  3.000
 97O  H17  C8   C7   109.67  3.000
 97O  H18  C8   C9   111.43  3.000
 97O  H17  C8   C9   109.76  3.000
 97O  C7   C8   C9   108.65  3.000
 97O  H21  C7   H20  106.05  3.000
 97O  H21  C7   C6   108.77  3.000
 97O  H20  C7   C6   111.02  3.000
 97O  H21  C7   C8   108.81  3.000
 97O  H20  C7   C8   109.40  3.000
 97O  C6   C7   C8   112.55  3.000
 97O  C1   C6   C7   121.70  3.000
 97O  C1   C6   C5   118.13  3.000
 97O  C7   C6   C5   120.11  3.000
 97O  O22  C1   C6   120.07  3.000
 97O  O22  C1   C2   118.36  3.000
 97O  C6   C1   C2   121.56  3.000
 97O  C23  O22  C1   114.20  3.000
 97O  H24  C23  H23  108.77  3.000
 97O  H24  C23  H22  108.67  3.000
 97O  H23  C23  H22  108.85  3.000
 97O  H24  C23  O22  111.50  3.000
 97O  H23  C23  O22  111.81  3.000
 97O  H22  C23  O22  107.16  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
 97O  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 97O  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 97O  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 97O  CONST_04  C10  C5   C4   C3    180.00   0.0  0
 97O  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 97O  CONST_06  C1   C2   C3   C4      0.00   0.0  0
 97O  CONST_09  C1   C6   C5   C4      0.00   0.0  0
 97O  CONST_10  C14  C11  C10  C5      0.00   0.0  0
 97O  CONST_11  N12  C11  C10  C5    180.00   0.0  0
 97O  CONST_12  N13  C9   C10  C5    180.00   0.0  0
 97O  CONST_13  C1   C6   C5   C10   180.00   0.0  0
 97O  CONST_16  N13  N12  C11  C10     0.00   0.0  0
 97O  CONST_17  N12  N13  C9   C10     0.00   0.0  0
 97O  CONST_18  C6   C5   C10  C11   180.00   0.0  0
 97O  CONST_19  N13  C9   C10  C11     0.00   0.0  0
 97O  CONST_20  C18  C19  C14  C11   180.00   0.0  0
 97O  CONST_21  C16  C15  C14  C11   180.00   0.0  0
 97O  CONST_22  C9   N13  N12  C11     0.00   0.0  0
 97O  CONST_23  C9   C10  C11  C14   180.00   0.0  0
 97O  CONST_24  N13  N12  C11  C14   180.00   0.0  0
 97O  CONST_25  C17  C18  C19  C14     0.00   0.0  0
 97O  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 97O  CONST_28  C16  C15  C14  C19     0.00   0.0  0
 97O  CONST_29  C16  C17  C18  C19     0.00   0.0  0
 97O  CONST_30  C15  C14  C19  C18     0.00   0.0  0
 97O  CONST_31  C15  C16  C17  C18     0.00   0.0  0
 97O  CONST_33  C9   C10  C11  N12     0.00   0.0  0
 97O  CONST_35  C4   C3   C2   O24   180.00   0.0  0
 97O  CONST_36  C6   C1   C2   O24   180.00   0.0  0
 97O  CONST_37  O22  C1   C2   C3    180.00   0.0  0
 97O  CONST_38  C1   C2   C3   O26   180.00   0.0  0
 97O  CONST_39  C5   C4   C3   O26   180.00   0.0  0
 97O  CONST_40  O22  C1   C6   C5    180.00   0.0  0
 97O  CONST_41  O20  C17  C18  C19   180.00   0.0  0
 97O  CONST_42  C15  C16  C17  O20   180.00   0.0  0
 97O  CONST_43  O22  C1   C6   C7      0.00   0.0  0
 97O  CONST_44  H7   C4   C3   C2    180.00   0.0  0
 97O  CONST_45  H15  N12  C11  C10   180.00   0.0  0
 97O  CONST_46  H8   C19  C14  C11     0.00   0.0  0
 97O  CONST_47  H14  C15  C14  C11     0.00   0.0  0
 97O  CONST_48  H9   C18  C19  C14   180.00   0.0  0
 97O  CONST_49  H13  C16  C15  C14   180.00   0.0  0
 97O  Var_01    C8   C7   C6   C5    -38.23  30.0  1
 97O  Var_02    C7   C8   C9   C10   -31.41  30.0  1
 97O  Var_03    C6   C7   C8   C9     49.26  30.0  1
 97O  Var_04    C3   C2   O24  C25   -91.63  30.0  2
 97O  Var_05    C4   C3   O26  C27    -1.33  30.0  2
 97O  Var_06    C16  C17  O20  C21     1.51  30.0  2
 97O  Var_07    H1   C25  O24  C2    -62.33  30.0  3
 97O  Var_08    H4   C27  O26  C3    -59.69  30.0  3
 97O  Var_09    H10  C21  O20  C17   -62.10  30.0  3
 97O  Var_10    H22  C23  O22  C1   -179.54  30.0  3

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
 97O  plan-1  C11  0.020
 97O  plan-1  C14  0.020
 97O  plan-1  C19  0.020
 97O  plan-1  C18  0.020
 97O  plan-1  C17  0.020
 97O  plan-1  O20  0.020
 97O  plan-1  C16  0.020
 97O  plan-1  C15  0.020
 97O  plan-1  H8   0.020
 97O  plan-1  H9   0.020
 97O  plan-1  H13  0.020
 97O  plan-1  H14  0.020
 97O  plan-2  C5   0.020
 97O  plan-2  C10  0.020
 97O  plan-2  C11  0.020
 97O  plan-2  C14  0.020
 97O  plan-2  N12  0.020
 97O  plan-2  N13  0.020
 97O  plan-2  C9   0.020
 97O  plan-2  C8   0.020
 97O  plan-2  H15  0.020
 97O  plan-3  C2   0.020
 97O  plan-3  O24  0.020
 97O  plan-3  C3   0.020
 97O  plan-3  O26  0.020
 97O  plan-3  C4   0.020
 97O  plan-3  C5   0.020
 97O  plan-3  C10  0.020
 97O  plan-3  C7   0.020
 97O  plan-3  C6   0.020
 97O  plan-3  C1   0.020
 97O  plan-3  O22  0.020
 97O  plan-3  H7   0.020

