# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 22:26:36 2021
#   Inital geometry file: a 73 line input string
#   Ligand name: (9~{a}~{R})-9~{a}-(dioxidanyl)-1,9-dihydrocarbazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OO[C@]12CC=CC=C1c3ccccc3N2
#
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
 EHX  EHX  (9~{a}~{R})-9~{a}-(dioxidanyl)-1,9-dihydrocarbazole  ligand  26  15  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EHX
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
 EHX  C5   C  CR16  0  -0.360  -56.0154  56.2303   2.5898
 EHX  C3   C  CR16  0  -0.218  -52.0025  54.4511   4.4155
 EHX  C2   C  CR16  0  -0.258  -51.4553  53.5435   3.5970
 EHX  N9   N  NR15  0  -0.734  -54.2455  53.5021   1.0713
 EHX  C9A  C  C     0   0.346  -53.5946  53.3894   2.3471
 EHX  C8A  C  CR56  0   0.357  -55.2737  54.4189   1.1613
 EHX  C8   C  CR16  0  -0.331  -56.3036  54.6627   0.2643
 EHX  C7   C  CR16  0  -0.260  -57.1836  55.7032   0.5466
 EHX  C6   C  CR16  0  -0.275  -57.0472  56.4836   1.6924
 EHX  C4B  C  CR56  0   0.036  -55.1349  55.1926   2.3277
 EHX  C4A  C  CR56  0   0.116  -53.9710  54.6898   3.0287
 EHX  C4   C  CR16  0  -0.347  -53.2337  55.1391   4.0525
 EHX  C1   C  C     0  -0.495  -52.0961  53.1823   2.2909
 EHX  O11  O  O2    0  -0.297  -54.2262  52.4199   3.1994
 EHX  H1   H  HCR6  0   0.248  -55.9117  56.8313   3.4849
 EHX  H2   H  HCR6  0   0.255  -51.5051  54.7346   5.3342
 EHX  H3   H  HCR6  0   0.257  -50.5037  53.0893   3.8423
 EHX  H4   H  HOH1  0   0.471  -54.9331  50.9753   2.2351
 EHX  H5   H  HNR5  0   0.385  -54.3211  52.6984   0.4677
 EHX  H6   H  HCR6  0   0.260  -56.4171  54.0676  -0.6328
 EHX  H7   H  HCR6  0   0.256  -57.9913  55.9081  -0.1445
 EHX  H8   H  HCR6  0   0.251  -57.7484  57.2843   1.8850
 EHX  H10  H  HCR6  0   0.255  -53.5105  56.0395   4.5881
 EHX  H12  H  H     0   0.273  -51.8497  52.1614   1.9952
 EHX  H9   H  H     0   0.268  -51.6862  53.8289   1.5048
 EHX  O1   O  OH1   0  -0.457  -54.0698  51.1343   2.6422

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
 EHX  C8   C7   aromatic  1.392  0.020  1.392
 EHX  C8   C8A  aromatic  1.387  0.020  1.387
 EHX  C7   C6   aromatic  1.393  0.020  1.393
 EHX  N9   C8A  single    1.381  0.020  1.381
 EHX  N9   C9A  single    1.437  0.020  1.437
 EHX  C8A  C4B  aromatic  1.406  0.020  1.406
 EHX  C6   C5   aromatic  1.391  0.020  1.391
 EHX  C9A  C1   single    1.514  0.020  1.514
 EHX  C9A  C4A  single    1.516  0.020  1.516
 EHX  C9A  O11  single    1.437  0.020  1.437
 EHX  C1   C2   single    1.499  0.020  1.499
 EHX  C4B  C5   aromatic  1.386  0.020  1.386
 EHX  C4B  C4A  single    1.449  0.020  1.449
 EHX  O1   O11  single    1.410  0.020  1.410
 EHX  C4A  C4   double    1.339  0.020  1.339
 EHX  C2   C3   double    1.339  0.020  1.339
 EHX  C4   C3   single    1.456  0.020  1.456
 EHX  C5   H1   single    0.930  0.020  1.080
 EHX  C3   H2   single    0.930  0.020  1.080
 EHX  C2   H3   single    0.930  0.020  1.080
 EHX  O1   H4   single    0.850  0.020  0.980
 EHX  N9   H5   single    0.890  0.020  1.040
 EHX  C8   H6   single    0.930  0.020  1.080
 EHX  C7   H7   single    0.930  0.020  1.080
 EHX  C6   H8   single    0.930  0.020  1.080
 EHX  C4   H10  single    0.930  0.020  1.080
 EHX  C1   H12  single    0.970  0.020  1.090
 EHX  C1   H9   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
 EHX  H1   C5   C4B  120.73  3.000
 EHX  H1   C5   C6   120.21  3.000
 EHX  C4B  C5   C6   119.05  3.000
 EHX  H2   C3   C4   118.45  3.000
 EHX  H2   C3   C2   120.56  3.000
 EHX  C4   C3   C2   120.89  3.000
 EHX  H3   C2   C1   118.17  3.000
 EHX  H3   C2   C3   120.34  3.000
 EHX  C1   C2   C3   121.41  3.000
 EHX  H5   N9   C8A  120.84  3.000
 EHX  H5   N9   C9A  120.21  3.000
 EHX  C8A  N9   C9A  109.37  3.000
 EHX  O11  C9A  C1   111.40  3.000
 EHX  O11  C9A  C4A  101.71  3.000
 EHX  C1   C9A  C4A  112.33  3.000
 EHX  O11  C9A  N9   112.36  3.000
 EHX  C4A  C9A  N9   102.67  3.000
 EHX  C1   C9A  N9   115.23  3.000
 EHX  C4B  C8A  C8   120.85  3.000
 EHX  C4B  C8A  N9   110.23  3.000
 EHX  C8   C8A  N9   128.86  3.000
 EHX  H6   C8   C7   120.85  3.000
 EHX  H6   C8   C8A  121.14  3.000
 EHX  C7   C8   C8A  118.01  3.000
 EHX  H7   C7   C6   119.48  3.000
 EHX  H7   C7   C8   118.93  3.000
 EHX  C6   C7   C8   121.59  3.000
 EHX  H8   C6   C7   119.85  3.000
 EHX  H8   C6   C5   120.06  3.000
 EHX  C7   C6   C5   120.09  3.000
 EHX  C4A  C4B  C8A  106.84  3.000
 EHX  C4A  C4B  C5   132.74  3.000
 EHX  C8A  C4B  C5   120.40  3.000
 EHX  C4   C4A  C4B  134.09  3.000
 EHX  C4   C4A  C9A  119.66  3.000
 EHX  C4B  C4A  C9A  106.24  3.000
 EHX  H10  C4   C4A  121.06  3.000
 EHX  H10  C4   C3   119.03  3.000
 EHX  C4A  C4   C3   119.84  3.000
 EHX  H9   C1   H12  105.84  3.000
 EHX  H9   C1   C9A  108.41  3.000
 EHX  H12  C1   C9A  111.20  3.000
 EHX  H9   C1   C2   108.81  3.000
 EHX  H12  C1   C2   111.41  3.000
 EHX  C9A  C1   C2   110.96  3.000
 EHX  C9A  O11  O1   109.39  3.000
 EHX  H4   O1   O11  102.54  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
 EHX  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 EHX  CONST_02  C8   C8A  C4B  C5      0.00   0.0  0
 EHX  CONST_03  C6   C7   C8   C8A     0.00   0.0  0
 EHX  CONST_04  C6   C5   C4B  C8A     0.00   0.0  0
 EHX  CONST_05  C4B  C8A  C8   C7      0.00   0.0  0
 EHX  CONST_06  C4B  C5   C6   C7      0.00   0.0  0
 EHX  CONST_07  H7   C7   C6   C5    180.00   0.0  0
 EHX  CONST_08  H6   C8   C8A  N9      0.00   0.0  0
 EHX  CONST_09  H1   C5   C4B  C8A   180.00   0.0  0
 EHX  CONST_10  H8   C6   C7   C8    180.00   0.0  0
 EHX  Var_01    C9A  C4A  C4   C3      6.23   0.0  0
 EHX  Var_02    C9A  C1   C2   C3    -27.56  30.0  1
 EHX  Var_03    C4A  C4   C3   C2     13.13  30.0  1
 EHX  Var_04    C8   C8A  N9   C9A  -167.15  30.0  1
 EHX  Var_05    C1   C2   C3   C4     -1.07  30.0  1
 EHX  Var_06    H10  C4   C4A  C9A  -176.90   0.0  0

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
 EHX  chir_01  C9A  C1  C4A  N9  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
 EHX  plan-1  C3   0.020
 EHX  plan-1  C9A  0.020
 EHX  plan-1  C4B  0.020
 EHX  plan-1  C4A  0.020
 EHX  plan-1  C4   0.020
 EHX  plan-1  H10  0.020
 EHX  plan-2  C5   0.020
 EHX  plan-2  N9   0.020
 EHX  plan-2  C8A  0.020
 EHX  plan-2  C8   0.020
 EHX  plan-2  C7   0.020
 EHX  plan-2  C6   0.020
 EHX  plan-2  C4B  0.020
 EHX  plan-2  C4A  0.020
 EHX  plan-2  H1   0.020
 EHX  plan-2  H6   0.020
 EHX  plan-2  H7   0.020
 EHX  plan-2  H8   0.020

