# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 08:46:42 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 3-methyl-1H-pyrrole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c[nH]cc1
#
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
 5MP  5MP  '3-methyl-1H-pyrrole      '  ligand  13  6  .  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_5MP
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
 5MP  C1    C  CR5   0   0.019  -0.0175  -0.0017   0.7190
 5MP  C2    C  CR15  0  -0.379  -1.1495   0.0866  -0.1383
 5MP  C3    C  CR15  0  -0.079   1.0846  -0.0510  -0.0980
 5MP  C4    C  CH3   0  -0.713  -0.0197  -0.0333   2.2123
 5MP  C5    C  CR15  0  -0.021  -0.6936   0.0875  -1.4314
 5MP  N6    N  NR15  0  -0.572   0.6620   0.0041  -1.3920
 5MP  HC2   H  HCR5  0   0.218  -2.1836   0.1418   0.1647
 5MP  HC3   H  HCR5  0   0.243   2.1323  -0.1186   0.1443
 5MP  HC41  H  HCH3  0   0.226  -0.4513   0.8746   2.6369
 5MP  HC42  H  HCH3  0   0.226  -0.6008  -0.8721   2.5988
 5MP  HC43  H  HCH3  0   0.225   0.9912  -0.1284   2.6082
 5MP  HC5   H  HCR5  0   0.236  -1.2302   0.1413  -2.3639
 5MP  HN6   H  HNR5  0   0.370   1.2680  -0.0181  -2.1910

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
 5MP  C1  C2    aromatic  1.423  0.020  1.423
 5MP  C1  C3    aromatic  1.373  0.020  1.373
 5MP  C1  C4    single    1.494  0.020  1.494
 5MP  C2  C5    aromatic  1.371  0.020  1.371
 5MP  C2  HC2   single    0.930  0.020  1.080
 5MP  C3  N6    aromatic  1.362  0.020  1.362
 5MP  C3  HC3   single    0.930  0.020  1.080
 5MP  C4  HC41  single    0.970  0.020  1.090
 5MP  C4  HC42  single    0.970  0.020  1.090
 5MP  C4  HC43  single    0.970  0.020  1.090
 5MP  C5  N6    aromatic  1.359  0.020  1.359
 5MP  C5  HC5   single    0.930  0.020  1.080
 5MP  N6  HN6   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
 5MP  C4    C1  C3    126.54  3.000
 5MP  C4    C1  C2    127.05  3.000
 5MP  C3    C1  C2    106.41  3.000
 5MP  HC2   C2  C5    125.70  3.000
 5MP  HC2   C2  C1    126.62  3.000
 5MP  C5    C2  C1    107.68  3.000
 5MP  HC3   C3  N6    121.18  3.000
 5MP  HC3   C3  C1    130.47  3.000
 5MP  N6    C3  C1    108.35  3.000
 5MP  HC43  C4  HC42  107.36  3.000
 5MP  HC43  C4  HC41  107.35  3.000
 5MP  HC42  C4  HC41  106.92  3.000
 5MP  HC43  C4  C1    111.32  3.000
 5MP  HC42  C4  C1    111.79  3.000
 5MP  HC41  C4  C1    111.84  3.000
 5MP  HC5   C5  N6    121.68  3.000
 5MP  HC5   C5  C2    130.60  3.000
 5MP  N6    C5  C2    107.72  3.000
 5MP  HN6   N6  C5    125.52  3.000
 5MP  HN6   N6  C3    124.63  3.000
 5MP  C5    N6  C3    109.84  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
 5MP  CONST_01  N6    C5  C2  C1    0.00   0.0  0
 5MP  CONST_02  C5    N6  C3  C1    0.00   0.0  0
 5MP  CONST_03  N6    C3  C1  C2    0.00   0.0  0
 5MP  CONST_04  C3    N6  C5  C2    0.00   0.0  0
 5MP  CONST_05  C5    C2  C1  C3    0.00   0.0  0
 5MP  CONST_06  C5    C2  C1  C4  180.00   0.0  0
 5MP  CONST_07  N6    C3  C1  C4  180.00   0.0  0
 5MP  CONST_08  HC5   C5  C2  C1  180.00   0.0  0
 5MP  CONST_09  HN6   N6  C3  C1  180.00   0.0  0
 5MP  CONST_10  HC3   C3  C1  C2  180.00   0.0  0
 5MP  CONST_11  HC2   C2  C1  C3  180.00   0.0  0
 5MP  Var_01    HC41  C4  C1  C2  -61.27  30.0  2

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
 5MP  plan-1  C1   0.020
 5MP  plan-1  C2   0.020
 5MP  plan-1  C3   0.020
 5MP  plan-1  C4   0.020
 5MP  plan-1  C5   0.020
 5MP  plan-1  N6   0.020
 5MP  plan-1  HC2  0.020
 5MP  plan-1  HC3  0.020
 5MP  plan-1  HC5  0.020
 5MP  plan-1  HN6  0.020

