# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:42:08 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Br)cccc1c2[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
 2JM  2JM  2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol  ligand  21  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2JM
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
 2JM  C4   C   CR6   0   0.393   2.3586   0.5191  -0.1253
 2JM  C5   C   CR6   0  -0.228   3.6850   0.7843   0.2254
 2JM  C6   C   CR16  0  -0.232   4.0055   1.4230   1.4136
 2JM  C10  C   CR5   0   0.398  -0.0566   0.6366   0.4480
 2JM  C13  C   CR5   0   0.142  -2.2092   1.1399   0.1385
 2JM  BR1  BR  BR    0   0.037  -3.7076   2.2052  -0.0246
 2JM  C12  C   CR5   0  -0.125  -2.1010  -0.2234   0.0295
 2JM  BR2  BR  BR    0  -0.004  -3.4788  -1.4126  -0.3026
 2JM  C11  C   CR5   0  -0.205  -0.7366  -0.5382   0.2274
 2JM  BR3  BR  BR    0  -0.021  -0.0155  -2.2444   0.2652
 2JM  N14  N   NR15  0  -0.648  -0.9774   1.6406   0.3945
 2JM  C3   C   CR6   0  -0.093   1.3473   0.8984   0.7704
 2JM  C2   C   CR16  0  -0.268   1.6772   1.5492   1.9546
 2JM  O2   O   OH1   0  -0.593   1.9759  -0.0545  -1.2680
 2JM  BR8  BR  BR    0  -0.027   5.0757   0.2849  -0.9518
 2JM  C1   C   CR16  0  -0.270   2.9977   1.8147   2.2791
 2JM  H1   H   HCR6  0   0.288   5.0400   1.6171   1.6639
 2JM  H2   H   HNR5  0   0.435  -0.7550   2.6216   0.4831
 2JM  H3   H   HCR6  0   0.272   0.8862   1.8349   2.6362
 2JM  H4   H   HOH1  0   0.478   2.7246  -0.3430  -1.8054
 2JM  H5   H   HCR6  0   0.271   3.2461   2.3140   3.2047

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
 2JM  BR8  C5   single    1.889  0.020  1.889
 2JM  O2   C4   single    1.335  0.020  1.335
 2JM  C5   C4   aromatic  1.397  0.020  1.397
 2JM  C5   C6   aromatic  1.387  0.020  1.387
 2JM  C4   C3   aromatic  1.403  0.020  1.403
 2JM  C6   C1   aromatic  1.385  0.020  1.385
 2JM  C3   C10  single    1.464  0.020  1.464
 2JM  C3   C2   aromatic  1.391  0.020  1.391
 2JM  C1   C2   aromatic  1.385  0.020  1.385
 2JM  N14  C10  aromatic  1.363  0.020  1.363
 2JM  N14  C13  aromatic  1.354  0.020  1.354
 2JM  C10  C11  aromatic  1.375  0.020  1.375
 2JM  BR1  C13  single    1.846  0.020  1.846
 2JM  C13  C12  aromatic  1.372  0.020  1.372
 2JM  C11  C12  aromatic  1.414  0.020  1.414
 2JM  C11  BR3  single    1.853  0.020  1.853
 2JM  C12  BR2  single    1.850  0.020  1.850
 2JM  C6   H1   single    0.930  0.020  1.080
 2JM  N14  H2   single    0.860  0.020  1.020
 2JM  C2   H3   single    0.930  0.020  1.080
 2JM  O2   H4   single    0.850  0.020  0.980
 2JM  C1   H5   single    0.930  0.020  1.080

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
 2JM  O2   C4   C3   117.14  3.000
 2JM  C3   C4   C5   118.20  3.000
 2JM  O2   C4   C5   124.65  3.000
 2JM  BR8  C5   C6   119.05  3.000
 2JM  C6   C5   C4   121.46  3.000
 2JM  BR8  C5   C4   119.49  3.000
 2JM  H1   C6   C1   120.03  3.000
 2JM  H1   C6   C5   120.12  3.000
 2JM  C1   C6   C5   119.84  3.000
 2JM  C3   C10  N14  121.64  3.000
 2JM  N14  C10  C11  106.79  3.000
 2JM  C3   C10  C11  131.47  3.000
 2JM  N14  C13  C12  108.10  3.000
 2JM  C12  C13  BR1  129.09  3.000
 2JM  N14  C13  BR1  122.81  3.000
 2JM  C11  C12  BR2  126.91  3.000
 2JM  BR2  C12  C13  126.46  3.000
 2JM  C11  C12  C13  106.63  3.000
 2JM  BR3  C11  C12  125.68  3.000
 2JM  BR3  C11  C10  126.23  3.000
 2JM  C12  C11  C10  108.02  3.000
 2JM  H2   N14  C13  125.18  3.000
 2JM  H2   N14  C10  124.28  3.000
 2JM  C13  N14  C10  110.46  3.000
 2JM  C2   C3   C10  119.90  3.000
 2JM  C2   C3   C4   119.94  3.000
 2JM  C10  C3   C4   120.14  3.000
 2JM  H3   C2   C1   119.89  3.000
 2JM  H3   C2   C3   119.09  3.000
 2JM  C1   C2   C3   121.00  3.000
 2JM  H4   O2   C4   112.49  3.000
 2JM  H5   C1   C2   120.55  3.000
 2JM  H5   C1   C6   119.91  3.000
 2JM  C2   C1   C6   119.54  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
 2JM  CONST_01  C1   C6   C5   C4     0.00  0.0  0
 2JM  CONST_04  C1   C2   C3   C4     0.00  0.0  0
 2JM  CONST_05  C10  C3   C4   C5   180.00  0.0  0
 2JM  CONST_06  C2   C3   C4   C5     0.00  0.0  0
 2JM  CONST_07  C2   C1   C6   C5     0.00  0.0  0
 2JM  CONST_08  C3   C4   C5   C6     0.00  0.0  0
 2JM  CONST_09  C3   C2   C1   C6     0.00  0.0  0
 2JM  CONST_10  C1   C2   C3   C10  180.00  0.0  0
 2JM  CONST_11  C12  C13  N14  C10    0.00  0.0  0
 2JM  CONST_12  C13  C12  C11  C10    0.00  0.0  0
 2JM  CONST_13  C3   C10  N14  C13  180.00  0.0  0
 2JM  CONST_14  C11  C10  N14  C13    0.00  0.0  0
 2JM  CONST_15  C3   C10  C11  C12  180.00  0.0  0
 2JM  CONST_16  N14  C10  C11  C12    0.00  0.0  0
 2JM  CONST_18  N14  C13  C12  C11    0.00  0.0  0
 2JM  CONST_20  O2   C4   C5   C6   180.00  0.0  0
 2JM  CONST_21  O2   C4   C3   C10    0.00  0.0  0
 2JM  CONST_22  BR1  C13  N14  C10  180.00  0.0  0
 2JM  CONST_23  BR2  C12  C11  C10  180.00  0.0  0
 2JM  CONST_24  BR3  C11  C12  C13  180.00  0.0  0
 2JM  CONST_25  C11  C12  C13  BR1  180.00  0.0  0
 2JM  CONST_26  N14  C13  C12  BR2  180.00  0.0  0
 2JM  CONST_27  C3   C10  C11  BR3    0.00  0.0  0
 2JM  CONST_28  N14  C10  C11  BR3  180.00  0.0  0
 2JM  CONST_29  BR8  C5   C4   C3   180.00  0.0  0
 2JM  CONST_30  O2   C4   C3   C2   180.00  0.0  0
 2JM  CONST_31  C1   C6   C5   BR8  180.00  0.0  0
 2JM  CONST_32  H1   C6   C5   C4   180.00  0.0  0
 2JM  CONST_33  H3   C2   C3   C4   180.00  0.0  0
 2JM  CONST_34  H5   C1   C6   C5   180.00  0.0  0
 2JM  CONST_35  H2   N14  C13  C12  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
 2JM  plan-1  C10  0.020
 2JM  plan-1  C13  0.020
 2JM  plan-1  BR1  0.020
 2JM  plan-1  C12  0.020
 2JM  plan-1  BR2  0.020
 2JM  plan-1  C11  0.020
 2JM  plan-1  BR3  0.020
 2JM  plan-1  N14  0.020
 2JM  plan-1  C3   0.020
 2JM  plan-1  H2   0.020
 2JM  plan-2  C4   0.020
 2JM  plan-2  C5   0.020
 2JM  plan-2  C6   0.020
 2JM  plan-2  C10  0.020
 2JM  plan-2  C3   0.020
 2JM  plan-2  C2   0.020
 2JM  plan-2  O2   0.020
 2JM  plan-2  BR8  0.020
 2JM  plan-2  C1   0.020
 2JM  plan-2  H1   0.020
 2JM  plan-2  H3   0.020
 2JM  plan-2  H5   0.020

