# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:30:09 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 5-methyl-1H-pyrrole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]c(cc1)C(O)=O
#
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
 5M1  5M1  '5-methyl-1H-pyrrole-2-carboxylic acid'  ligand  15  9  .  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_5M1
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
 5M1  C10  C  C      0   0.342   1.7975  -0.1704  -0.0959
 5M1  C12  C  CR5    0   0.125   0.3616   0.2337  -0.0179
 5M1  O11  O  O      0  -0.600   2.6389   0.7486  -0.0634
 5M1  C22  C  CR15   0  -0.357  -0.2347   1.4698   0.0933
 5M1  C23  C  CR15   0  -0.403  -1.6354   1.2653   0.1231
 5M1  C24  C  CR5    0   0.302  -1.8594  -0.0930   0.0283
 5M1  N25  N  NR15   0  -0.638  -0.6440  -0.6904  -0.0546
 5M1  C26  C  CH3    0  -0.738  -3.1328  -0.8636   0.0057
 5M1  H19  H  HCR5   0   0.230   0.2824   2.4155   0.1473
 5M1  H20  H  HCR5   0   0.233  -2.4043   2.0189   0.2042
 5M1  H21  H  HNR5   0   0.389  -0.4777  -1.6812  -0.1303
 5M1  H22  H  HCH3   0   0.243  -3.2430  -1.4406  -0.9150
 5M1  H23  H  HCH3   0   0.243  -3.2008  -1.5673   0.8381
 5M1  H24  H  HCH3   0   0.248  -3.9829  -0.1874   0.0750
 5M1  O1   O  OC    -1  -0.618   2.0214  -1.3971  -0.1878

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
 5M1  C10  C12  single    1.494  0.020  1.494
 5M1  C10  O11  deloc     1.246  0.020  1.246
 5M1  C12  C22  aromatic  1.377  0.020  1.377
 5M1  C12  N25  aromatic  1.366  0.020  1.366
 5M1  C22  C23  aromatic  1.416  0.020  1.416
 5M1  C23  C24  aromatic  1.380  0.020  1.380
 5M1  C24  C26  single    1.489  0.020  1.489
 5M1  C24  N25  aromatic  1.357  0.020  1.357
 5M1  C22  H19  single    0.930  0.020  1.080
 5M1  C23  H20  single    0.930  0.020  1.080
 5M1  N25  H21  single    0.860  0.020  1.020
 5M1  C26  H22  single    0.970  0.020  1.090
 5M1  C26  H23  single    0.970  0.020  1.090
 5M1  C26  H24  single    0.970  0.020  1.090
 5M1  C10  O1   deloc     1.250  0.020  1.250

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
 5M1  O1   C10  O11  127.19  3.000
 5M1  O1   C10  C12  116.19  3.000
 5M1  O11  C10  C12  116.62  3.000
 5M1  N25  C12  C22  106.89  3.000
 5M1  N25  C12  C10  121.55  3.000
 5M1  C22  C12  C10  131.56  3.000
 5M1  H19  C22  C23  126.83  3.000
 5M1  H19  C22  C12  125.68  3.000
 5M1  C23  C22  C12  107.49  3.000
 5M1  H20  C23  C24  125.22  3.000
 5M1  H20  C23  C22  127.25  3.000
 5M1  C24  C23  C22  107.53  3.000
 5M1  C26  C24  N25  122.51  3.000
 5M1  N25  C24  C23  106.99  3.000
 5M1  C26  C24  C23  130.50  3.000
 5M1  H21  N25  C24  125.83  3.000
 5M1  H21  N25  C12  123.07  3.000
 5M1  C24  N25  C12  111.10  3.000
 5M1  H24  C26  H23  107.64  3.000
 5M1  H24  C26  H22  107.65  3.000
 5M1  H23  C26  H22  107.21  3.000
 5M1  H24  C26  C24  110.22  3.000
 5M1  H23  C26  C24  112.04  3.000
 5M1  H22  C26  C24  111.88  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
 5M1  CONST_01  C24  C23  C22  C12    0.00   0.0  0
 5M1  CONST_02  C23  C24  N25  C12    0.00   0.0  0
 5M1  CONST_03  C24  N25  C12  C22    0.00   0.0  0
 5M1  CONST_04  N25  C24  C23  C22    0.00   0.0  0
 5M1  CONST_05  N25  C12  C22  C23    0.00   0.0  0
 5M1  CONST_06  C23  C22  C12  C10  180.00   0.0  0
 5M1  CONST_07  C24  N25  C12  C10  180.00   0.0  0
 5M1  CONST_08  C26  C24  N25  C12  180.00   0.0  0
 5M1  CONST_09  C26  C24  C23  C22  180.00   0.0  0
 5M1  CONST_10  H20  C23  C22  C12  180.00   0.0  0
 5M1  CONST_11  H21  N25  C12  C22  180.00   0.0  0
 5M1  CONST_12  H19  C22  C23  C24  180.00   0.0  0
 5M1  Var_01    C22  C12  C10  O11   -0.36  30.0  2
 5M1  Var_02    H22  C26  C24  C23  119.95  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
 5M1  plan-1  C10  0.020
 5M1  plan-1  C12  0.020
 5M1  plan-1  C22  0.020
 5M1  plan-1  C23  0.020
 5M1  plan-1  C24  0.020
 5M1  plan-1  N25  0.020
 5M1  plan-1  C26  0.020
 5M1  plan-1  H19  0.020
 5M1  plan-1  H20  0.020
 5M1  plan-1  H21  0.020
 5M1  plan-2  C10  0.020
 5M1  plan-2  C12  0.020
 5M1  plan-2  O11  0.020
 5M1  plan-2  O1   0.020

