# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 11:03:16 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 2,3,4,6,8-pentachloro-9H-carbazol-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)c(Cl)c(Cl)c2c1[nH]c3c(Cl)cc(Cl)cc23
#
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
 KI9  KI9  2,3,4,6,8-pentachloro-9H-carbazol-1-ol  ligand  23  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KI9
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
 KI9  CL1  CL  CL    0  -0.068  -4.4942  -1.3532  -0.1256
 KI9  C10  C   CR6   0  -0.176  -2.8759  -0.7655  -0.0841
 KI9  C9   C   CR6   0  -0.003  -2.6247   0.6187  -0.0469
 KI9  CL2  CL  CL    0  -0.066  -3.9474   1.7105  -0.0454
 KI9  C8   C   CR6   0  -0.221  -1.3277   1.0927  -0.0128
 KI9  CL3  CL  CL    0  -0.096  -1.0160   2.7810   0.0340
 KI9  C11  C   CR6   0   0.385  -1.8493  -1.6948  -0.0884
 KI9  C12  C   CR56  0   0.312  -0.5487  -1.1916  -0.0538
 KI9  C7   C   CR56  0   0.210  -0.2695   0.1818  -0.0159
 KI9  C4   C   CR56  0   0.084   1.1665   0.3006   0.0078
 KI9  C3   C   CR56  0   0.480   1.6599  -1.0199  -0.0172
 KI9  C2   C   CR6   0  -0.140   3.0274  -1.2703  -0.0045
 KI9  CL5  CL  CL    0  -0.098   3.5926  -2.8986  -0.0358
 KI9  C5   C   CR16  0  -0.333   2.0552   1.3756   0.0458
 KI9  C6   C   CR6   0  -0.059   3.4058   1.0955   0.0581
 KI9  CL6  CL  CL    0  -0.119   4.5407   2.4050   0.1061
 KI9  C1   C   CR16  0  -0.206   3.9061  -0.2098   0.0332
 KI9  N13  N   NR15  0  -0.774   0.6199  -1.8972  -0.0563
 KI9  O14  O   OH1   0  -0.597  -2.0027  -3.0201  -0.1234
 KI9  H14  H   HOH1  0   0.483  -2.9347  -3.2724  -0.1718
 KI9  H5   H   HCR6  0   0.275   1.7092   2.3982   0.0654
 KI9  H1   H   HCR6  0   0.304   4.9726  -0.3873   0.0426
 KI9  H13  H   HNR5  0   0.422   0.6991  -2.9017  -0.0590

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
 KI9  CL1  C10  single    1.722  0.020  1.722
 KI9  C10  C9   aromatic  1.407  0.020  1.407
 KI9  C10  C11  aromatic  1.385  0.020  1.385
 KI9  C9   CL2  single    1.715  0.020  1.715
 KI9  C9   C8   aromatic  1.381  0.020  1.381
 KI9  C8   CL3  single    1.717  0.020  1.717
 KI9  C8   C7   aromatic  1.396  0.020  1.396
 KI9  C11  C12  aromatic  1.395  0.020  1.395
 KI9  C11  O14  single    1.335  0.020  1.335
 KI9  C12  C7   aromatic  1.402  0.020  1.402
 KI9  C12  N13  aromatic  1.365  0.020  1.365
 KI9  C7   C4   aromatic  1.441  0.020  1.441
 KI9  C4   C3   aromatic  1.410  0.020  1.410
 KI9  C4   C5   aromatic  1.395  0.020  1.395
 KI9  C3   C2   aromatic  1.390  0.020  1.390
 KI9  C3   N13  aromatic  1.361  0.020  1.361
 KI9  C2   CL5  single    1.724  0.020  1.724
 KI9  C2   C1   aromatic  1.378  0.020  1.378
 KI9  C5   C6   aromatic  1.379  0.020  1.379
 KI9  C6   CL6  single    1.734  0.020  1.734
 KI9  C6   C1   aromatic  1.398  0.020  1.398
 KI9  O14  H14  single    0.850  0.020  0.980
 KI9  C5   H5   single    0.930  0.020  1.080
 KI9  C1   H1   single    0.930  0.020  1.080
 KI9  N13  H13  single    0.860  0.020  1.020

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
 KI9  C11  C10  C9   121.86  3.000
 KI9  C11  C10  CL1  117.88  3.000
 KI9  C9   C10  CL1  120.27  3.000
 KI9  C8   C9   CL2  120.37  3.000
 KI9  C8   C9   C10  120.39  3.000
 KI9  CL2  C9   C10  119.24  3.000
 KI9  C7   C8   CL3  120.25  3.000
 KI9  C7   C8   C9   119.19  3.000
 KI9  CL3  C8   C9   120.56  3.000
 KI9  O14  C11  C12  117.78  3.000
 KI9  O14  C11  C10  125.54  3.000
 KI9  C12  C11  C10  116.68  3.000
 KI9  N13  C12  C7   109.63  3.000
 KI9  N13  C12  C11  127.71  3.000
 KI9  C7   C12  C11  122.66  3.000
 KI9  C4   C7   C12  106.24  3.000
 KI9  C4   C7   C8   134.54  3.000
 KI9  C12  C7   C8   119.22  3.000
 KI9  C5   C4   C3   119.95  3.000
 KI9  C5   C4   C7   134.32  3.000
 KI9  C3   C4   C7   105.74  3.000
 KI9  N13  C3   C2   129.47  3.000
 KI9  N13  C3   C4   109.68  3.000
 KI9  C2   C3   C4   120.85  3.000
 KI9  C1   C2   CL5  121.23  3.000
 KI9  C1   C2   C3   119.27  3.000
 KI9  CL5  C2   C3   119.50  3.000
 KI9  H5   C5   C6   120.39  3.000
 KI9  H5   C5   C4   121.74  3.000
 KI9  C6   C5   C4   117.87  3.000
 KI9  C1   C6   CL6  118.13  3.000
 KI9  C1   C6   C5   122.67  3.000
 KI9  CL6  C6   C5   119.20  3.000
 KI9  H1   C1   C6   120.40  3.000
 KI9  H1   C1   C2   120.19  3.000
 KI9  C6   C1   C2   119.40  3.000
 KI9  H13  N13  C3   125.63  3.000
 KI9  H13  N13  C12  125.63  3.000
 KI9  C3   N13  C12  108.71  3.000
 KI9  H14  O14  C11  111.79  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
 KI9  CONST_01  C7   C8   C9   C10    0.00  0.0  0
 KI9  CONST_02  C7   C12  C11  C10    0.00  0.0  0
 KI9  CONST_03  N13  C12  C11  C10  180.00  0.0  0
 KI9  CONST_04  C12  C11  C10  C9     0.00  0.0  0
 KI9  CONST_05  C12  C7   C8   C9     0.00  0.0  0
 KI9  CONST_06  C4   C7   C8   C9   180.00  0.0  0
 KI9  CONST_07  C11  C10  C9   C8     0.00  0.0  0
 KI9  CONST_08  C11  C12  C7   C8     0.00  0.0  0
 KI9  CONST_09  N13  C12  C7   C8   180.00  0.0  0
 KI9  CONST_10  C3   C4   C7   C8   180.00  0.0  0
 KI9  CONST_11  C5   C4   C7   C8     0.00  0.0  0
 KI9  CONST_12  C4   C7   C12  C11  180.00  0.0  0
 KI9  CONST_13  C3   N13  C12  C11  180.00  0.0  0
 KI9  CONST_14  C3   C4   C7   C12    0.00  0.0  0
 KI9  CONST_15  C5   C4   C7   C12  180.00  0.0  0
 KI9  CONST_16  C4   C3   N13  C12    0.00  0.0  0
 KI9  CONST_17  C2   C3   N13  C12  180.00  0.0  0
 KI9  CONST_18  C3   N13  C12  C7     0.00  0.0  0
 KI9  CONST_19  C2   C3   C4   C7   180.00  0.0  0
 KI9  CONST_20  N13  C3   C4   C7     0.00  0.0  0
 KI9  CONST_21  C6   C5   C4   C7   180.00  0.0  0
 KI9  CONST_22  N13  C12  C7   C4     0.00  0.0  0
 KI9  CONST_23  C1   C2   C3   C4     0.00  0.0  0
 KI9  CONST_24  C1   C6   C5   C4     0.00  0.0  0
 KI9  CONST_25  C6   C5   C4   C3     0.00  0.0  0
 KI9  CONST_26  C6   C1   C2   C3     0.00  0.0  0
 KI9  CONST_27  C5   C4   C3   C2     0.00  0.0  0
 KI9  CONST_28  C5   C6   C1   C2     0.00  0.0  0
 KI9  CONST_29  N13  C3   C4   C5   180.00  0.0  0
 KI9  CONST_30  N13  C3   C2   C1   180.00  0.0  0
 KI9  CONST_31  C8   C9   C10  CL1  180.00  0.0  0
 KI9  CONST_32  C12  C11  C10  CL1  180.00  0.0  0
 KI9  CONST_33  CL3  C8   C9   C10  180.00  0.0  0
 KI9  CONST_34  O14  C11  C10  C9   180.00  0.0  0
 KI9  CONST_35  C11  C10  C9   CL2  180.00  0.0  0
 KI9  CONST_36  C7   C8   C9   CL2  180.00  0.0  0
 KI9  CONST_37  C12  C7   C8   CL3  180.00  0.0  0
 KI9  CONST_38  C4   C7   C8   CL3    0.00  0.0  0
 KI9  CONST_39  O14  C11  C12  C7   180.00  0.0  0
 KI9  CONST_40  CL5  C2   C3   C4   180.00  0.0  0
 KI9  CONST_41  CL6  C6   C5   C4   180.00  0.0  0
 KI9  CONST_42  CL6  C6   C1   C2   180.00  0.0  0
 KI9  CONST_43  N13  C3   C2   CL5    0.00  0.0  0
 KI9  CONST_44  C6   C1   C2   CL5  180.00  0.0  0
 KI9  CONST_45  O14  C11  C12  N13    0.00  0.0  0
 KI9  CONST_46  H13  N13  C12  C11    0.00  0.0  0
 KI9  CONST_47  H5   C5   C4   C7     0.00  0.0  0
 KI9  CONST_48  H1   C1   C2   C3   180.00  0.0  0

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
 KI9  plan-1  CL1  0.020
 KI9  plan-1  C10  0.020
 KI9  plan-1  C9   0.020
 KI9  plan-1  CL2  0.020
 KI9  plan-1  C8   0.020
 KI9  plan-1  CL3  0.020
 KI9  plan-1  C11  0.020
 KI9  plan-1  C12  0.020
 KI9  plan-1  C7   0.020
 KI9  plan-1  C4   0.020
 KI9  plan-1  C3   0.020
 KI9  plan-1  C2   0.020
 KI9  plan-1  CL5  0.020
 KI9  plan-1  C5   0.020
 KI9  plan-1  C6   0.020
 KI9  plan-1  CL6  0.020
 KI9  plan-1  C1   0.020
 KI9  plan-1  N13  0.020
 KI9  plan-1  O14  0.020
 KI9  plan-1  H5   0.020
 KI9  plan-1  H1   0.020
 KI9  plan-1  H13  0.020

