# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:27:04 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br
#
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
 H70  H70  2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol  ligand  21  17  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H70
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
 H70  CH   C   CR6   0  -0.162   3.8118  -0.2979  -0.8769
 H70  CG   C   CR6   0  -0.102   1.6727   0.4520  -0.0918
 H70  CD1  C   CR5   0   0.399   0.2114   0.3825  -0.0932
 H70  CD2  C   CR16  0  -0.227   2.3165   1.3799   0.7203
 H70  CE2  C   CR6   0  -0.062   3.6974   1.4593   0.7256
 H70  CR   C   CR6   0   0.418   2.4200  -0.3953  -0.9197
 H70  O    O   OH1   0  -0.586   1.7634  -1.2358  -1.7179
 H70  C3   C   CR16  0  -0.172   4.4583   0.6173  -0.0667
 H70  C7   C   CR5   0   0.145  -1.8717   1.1662  -0.2431
 H70  C8   C   CR5   0  -0.125  -1.9695  -0.1530   0.1211
 H70  C9   C   CR5   0  -0.202  -0.6477  -0.6459   0.2156
 H70  N11  N   NR15  0  -0.648  -0.5590   1.4751  -0.3611
 H70  BR1  BR  BR    0  -0.017  -0.1659  -2.3520   0.7524
 H70  BR2  BR  BR    0  -0.001  -3.5306  -1.0931   0.4369
 H70  CL1  CL  CL    0  -0.118   4.4878   2.6114   1.7457
 H70  BR3  BR  BR    0   0.040  -3.2181   2.3891  -0.5544
 H70  CL2  CL  CL    0  -0.096   4.7454  -1.3453  -1.8894
 H70  H3   H   HCR6  0   0.309   5.5383   0.6684  -0.0603
 H70  HD2  H   HCR6  0   0.293   1.7309   2.0270   1.3598
 H70  H11  H   HNR5  0   0.437  -0.1965   2.3652  -0.6707
 H70  H    H   HOH1  0   0.476   2.3694  -1.7894  -2.2281

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
 H70  CH   CR   aromatic  1.396  0.020  1.396
 H70  CH   C3   aromatic  1.383  0.020  1.383
 H70  CH   CL2  single    1.730  0.020  1.730
 H70  CG   CD1  single    1.463  0.020  1.463
 H70  CG   CD2  aromatic  1.391  0.020  1.391
 H70  CG   CR   aromatic  1.401  0.020  1.401
 H70  CD1  C9   aromatic  1.375  0.020  1.375
 H70  CD1  N11  aromatic  1.363  0.020  1.363
 H70  CD2  CE2  aromatic  1.383  0.020  1.383
 H70  CE2  C3   aromatic  1.384  0.020  1.384
 H70  CE2  CL1  single    1.730  0.020  1.730
 H70  CR   O    single    1.332  0.020  1.332
 H70  C7   C8   aromatic  1.372  0.020  1.372
 H70  C7   N11  aromatic  1.354  0.020  1.354
 H70  C7   BR3  single    1.845  0.020  1.845
 H70  C8   C9   aromatic  1.414  0.020  1.414
 H70  C8   BR2  single    1.849  0.020  1.849
 H70  C9   BR1  single    1.852  0.020  1.852
 H70  C3   H3   single    0.930  0.020  1.080
 H70  CD2  HD2  single    0.930  0.020  1.080
 H70  N11  H11  single    0.860  0.020  1.020
 H70  O    H    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
 H70  CL2  CH   C3   119.43  3.000
 H70  CL2  CH   CR   118.54  3.000
 H70  C3   CH   CR   122.03  3.000
 H70  CR   CG   CD2  120.11  3.000
 H70  CR   CG   CD1  120.24  3.000
 H70  CD2  CG   CD1  119.64  3.000
 H70  N11  CD1  C9   106.88  3.000
 H70  N11  CD1  CG   121.77  3.000
 H70  C9   CD1  CG   131.25  3.000
 H70  HD2  CD2  CE2  120.25  3.000
 H70  HD2  CD2  CG   119.57  3.000
 H70  CE2  CD2  CG   120.17  3.000
 H70  CL1  CE2  C3   119.44  3.000
 H70  CL1  CE2  CD2  119.78  3.000
 H70  C3   CE2  CD2  120.78  3.000
 H70  O    CR   CG   118.22  3.000
 H70  O    CR   CH   123.64  3.000
 H70  CG   CR   CH   118.14  3.000
 H70  H    O    CR   111.63  3.000
 H70  H3   C3   CE2  121.13  3.000
 H70  H3   C3   CH   120.12  3.000
 H70  CE2  C3   CH   118.75  3.000
 H70  BR3  C7   N11  122.79  3.000
 H70  BR3  C7   C8   129.05  3.000
 H70  N11  C7   C8   108.16  3.000
 H70  BR2  C8   C9   126.90  3.000
 H70  BR2  C8   C7   126.45  3.000
 H70  C9   C8   C7   106.64  3.000
 H70  BR1  C9   C8   125.71  3.000
 H70  BR1  C9   CD1  126.26  3.000
 H70  C8   C9   CD1  107.96  3.000
 H70  H11  N11  C7   125.17  3.000
 H70  H11  N11  CD1  124.32  3.000
 H70  C7   N11  CD1  110.36  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
 H70  CONST_01  CD1  CG   CR   CH   180.00  0.0  0
 H70  CONST_02  CD2  CG   CR   CH     0.00  0.0  0
 H70  CONST_03  CD2  CE2  C3   CH     0.00  0.0  0
 H70  CONST_04  C8   C9   CD1  CG   180.00  0.0  0
 H70  CONST_05  C7   N11  CD1  CG   180.00  0.0  0
 H70  CONST_06  C3   CE2  CD2  CG     0.00  0.0  0
 H70  CONST_07  C3   CH   CR   CG     0.00  0.0  0
 H70  CONST_08  CE2  CD2  CG   CD1  180.00  0.0  0
 H70  CONST_09  C7   C8   C9   CD1    0.00  0.0  0
 H70  CONST_10  C8   C7   N11  CD1    0.00  0.0  0
 H70  CONST_13  CR   CG   CD2  CE2    0.00  0.0  0
 H70  CONST_14  CR   CH   C3   CE2    0.00  0.0  0
 H70  CONST_17  C9   CD1  N11  C7     0.00  0.0  0
 H70  CONST_18  N11  CD1  C9   C8     0.00  0.0  0
 H70  CONST_19  N11  C7   C8   C9     0.00  0.0  0
 H70  CONST_20  CL1  CE2  C3   CH   180.00  0.0  0
 H70  CONST_21  BR1  C9   CD1  CG     0.00  0.0  0
 H70  CONST_22  CL1  CE2  CD2  CG   180.00  0.0  0
 H70  CONST_23  CL2  CH   CR   CG   180.00  0.0  0
 H70  CONST_24  O    CR   CG   CD1    0.00  0.0  0
 H70  CONST_25  BR2  C8   C9   CD1  180.00  0.0  0
 H70  CONST_26  BR3  C7   N11  CD1  180.00  0.0  0
 H70  CONST_27  O    CR   CG   CD2  180.00  0.0  0
 H70  CONST_28  CL2  CH   C3   CE2  180.00  0.0  0
 H70  CONST_29  C3   CH   CR   O    180.00  0.0  0
 H70  CONST_30  BR1  C9   C8   C7   180.00  0.0  0
 H70  CONST_31  BR3  C7   C8   C9   180.00  0.0  0
 H70  CONST_32  BR1  C9   CD1  N11  180.00  0.0  0
 H70  CONST_33  BR2  C8   C7   N11  180.00  0.0  0
 H70  CONST_34  H11  N11  CD1  CG     0.00  0.0  0
 H70  CONST_35  HD2  CD2  CG   CD1    0.00  0.0  0
 H70  CONST_36  H3   C3   CE2  CD2  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
 H70  plan-1  CG   0.020
 H70  plan-1  CD1  0.020
 H70  plan-1  C7   0.020
 H70  plan-1  C8   0.020
 H70  plan-1  C9   0.020
 H70  plan-1  N11  0.020
 H70  plan-1  BR1  0.020
 H70  plan-1  BR2  0.020
 H70  plan-1  BR3  0.020
 H70  plan-1  H11  0.020
 H70  plan-2  CH   0.020
 H70  plan-2  CG   0.020
 H70  plan-2  CD1  0.020
 H70  plan-2  CD2  0.020
 H70  plan-2  CE2  0.020
 H70  plan-2  CR   0.020
 H70  plan-2  O    0.020
 H70  plan-2  C3   0.020
 H70  plan-2  CL1  0.020
 H70  plan-2  CL2  0.020
 H70  plan-2  H3   0.020
 H70  plan-2  HD2  0.020

