# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 11:48:49 2020
#   Inital geometry file: a 32 line input string
#   Ligand name: 2,3,4-tribromo-1H-pyrrole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1[nH]cc(Br)c1Br
#
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
 MKV  MKV  2,3,4-tribromo-1H-pyrrole  ligand  10  8  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MKV
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
 MKV  C02   C   CR5   0   0.175   1.0857   0.8914   0.0345
 MKV  C03   C   CR5   0  -0.156  -0.0008   0.0533   0.0030
 MKV  C05   C   CR5   0  -0.151  -1.1478   0.8823  -0.0342
 MKV  C07   C   CR15  0  -0.025  -0.7218   2.1843  -0.0238
 MKV  N08   N   NR15  0  -0.596   0.6346   2.1688   0.0178
 MKV  BR01  BR  BR    0   0.035   2.8814   0.4640   0.0882
 MKV  BR04  BR  BR    0  -0.007   0.0349  -1.7966   0.0075
 MKV  BR06  BR  BR    0  -0.023  -2.9110   0.3036  -0.0859
 MKV  H1    H   HCR5  0   0.311  -1.2779   3.1062  -0.0428
 MKV  H2    H   HNR5  0   0.437   1.2142   2.9943   0.0355

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
 MKV  N08   C07   aromatic  1.357  0.020  1.357
 MKV  N08   C02   aromatic  1.355  0.020  1.355
 MKV  BR01  C02   single    1.847  0.020  1.847
 MKV  C07   C05   aromatic  1.370  0.020  1.370
 MKV  C02   C03   aromatic  1.372  0.020  1.372
 MKV  C05   C03   aromatic  1.416  0.020  1.416
 MKV  C05   BR06  single    1.856  0.020  1.856
 MKV  C03   BR04  single    1.850  0.020  1.850
 MKV  C07   H1    single    0.930  0.020  1.080
 MKV  N08   H2    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
 MKV  BR01  C02  N08  122.84  3.000
 MKV  BR01  C02  C03  128.98  3.000
 MKV  N08   C02  C03  108.18  3.000
 MKV  BR04  C03  C05  126.95  3.000
 MKV  BR04  C03  C02  126.53  3.000
 MKV  C05   C03  C02  106.52  3.000
 MKV  BR06  C05  C07  126.29  3.000
 MKV  BR06  C05  C03  125.99  3.000
 MKV  C07   C05  C03  107.72  3.000
 MKV  H1    C07  N08  121.77  3.000
 MKV  H1    C07  C05  130.76  3.000
 MKV  N08   C07  C05  107.47  3.000
 MKV  H2    N08  C07  124.43  3.000
 MKV  H2    N08  C02  125.46  3.000
 MKV  C07   N08  C02  110.11  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
 MKV  CONST_01  C05   C07  N08  C02    0.00  0.0  0
 MKV  CONST_02  C07   C05  C03  C02    0.00  0.0  0
 MKV  CONST_03  C07   N08  C02  C03    0.00  0.0  0
 MKV  CONST_04  N08   C07  C05  C03    0.00  0.0  0
 MKV  CONST_05  N08   C02  C03  C05    0.00  0.0  0
 MKV  CONST_06  BR06  C05  C03  C02  180.00  0.0  0
 MKV  CONST_07  BR01  C02  C03  C05  180.00  0.0  0
 MKV  CONST_08  BR01  C02  N08  C07  180.00  0.0  0
 MKV  CONST_09  BR04  C03  C05  C07  180.00  0.0  0
 MKV  CONST_10  BR06  C05  C07  N08  180.00  0.0  0
 MKV  CONST_11  BR04  C03  C02  N08  180.00  0.0  0
 MKV  CONST_12  H1    C07  N08  C02  180.00  0.0  0
 MKV  CONST_13  H2    N08  C02  C03  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
 MKV  plan-1  C02   0.020
 MKV  plan-1  C03   0.020
 MKV  plan-1  C05   0.020
 MKV  plan-1  C07   0.020
 MKV  plan-1  N08   0.020
 MKV  plan-1  BR01  0.020
 MKV  plan-1  BR04  0.020
 MKV  plan-1  BR06  0.020
 MKV  plan-1  H1    0.020
 MKV  plan-1  H2    0.020

