# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:12:13 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  16  9  .  2021-08-05  2021-08-05  
;
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   0.470   1.7955  -0.0799  -0.0416
 5M1  C12  C  CR5   0   0.176   0.3815   0.2322  -0.0004
 5M1  O11  O  O     0  -0.456   2.6731   0.7555  -0.0439
 5M1  C22  C  CR15  0  -0.309  -0.2168   1.4758   0.0403
 5M1  C23  C  CR15  0  -0.385  -1.6054   1.2679   0.0689
 5M1  C24  C  CR5   0   0.324  -1.8253  -0.0994   0.0449
 5M1  N25  N  NR15  0  -0.650  -0.6196  -0.7043   0.0033
 5M1  C26  C  CH3   0  -0.740  -3.0993  -0.8657   0.0602
 5M1  H19  H  HCR5  0   0.259   0.3003   2.4225   0.0473
 5M1  H20  H  HCR5  0   0.254  -2.3747   2.0229   0.1030
 5M1  H21  H  HNR5  0   0.414  -0.4819  -1.7028  -0.0188
 5M1  H22  H  HCH3  0   0.256  -3.1956  -1.5021  -0.8212
 5M1  H23  H  HCH3  0   0.256  -3.1703  -1.5096   0.9385
 5M1  H24  H  HCH3  0   0.257  -3.9474  -0.1848   0.0754
 5M1  O1   O  OH1   0  -0.612   2.0319  -1.3913  -0.0769
 5M1  H1   H  HOH1  0   0.487   2.9862  -1.5540  -0.1011

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    1.449  0.020  1.449
 5M1  C10  O11  double    1.212  0.020  1.212
 5M1  C12  C22  aromatic  1.381  0.020  1.381
 5M1  C12  N25  aromatic  1.371  0.020  1.371
 5M1  C22  C23  aromatic  1.404  0.020  1.404
 5M1  C23  C24  aromatic  1.385  0.020  1.385
 5M1  C24  C26  single    1.487  0.020  1.487
 5M1  C24  N25  aromatic  1.350  0.020  1.350
 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   single    1.333  0.020  1.333
 5M1  O1   H1   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
 5M1  O1   C10  O11  123.36  3.000
 5M1  O1   C10  C12  112.69  3.000
 5M1  O11  C10  C12  123.95  3.000
 5M1  N25  C12  C22  107.39  3.000
 5M1  N25  C12  C10  124.45  3.000
 5M1  C22  C12  C10  128.16  3.000
 5M1  H19  C22  C23  127.14  3.000
 5M1  H19  C22  C12  125.66  3.000
 5M1  C23  C22  C12  107.20  3.000
 5M1  H20  C23  C24  125.33  3.000
 5M1  H20  C23  C22  127.04  3.000
 5M1  C24  C23  C22  107.62  3.000
 5M1  C26  C24  N25  122.33  3.000
 5M1  N25  C24  C23  107.52  3.000
 5M1  C26  C24  C23  130.14  3.000
 5M1  H21  N25  C24  124.51  3.000
 5M1  H21  N25  C12  125.23  3.000
 5M1  C24  N25  C12  110.26  3.000
 5M1  H24  C26  H23  107.89  3.000
 5M1  H24  C26  H22  107.91  3.000
 5M1  H23  C26  H22  107.46  3.000
 5M1  H24  C26  C24  110.22  3.000
 5M1  H23  C26  C24  111.60  3.000
 5M1  H22  C26  C24  111.59  3.000
 5M1  H1   O1   C10  109.92  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  CONST_13  H1   O1   C10  C12  180.00   0.0  0
 5M1  Var_01    C22  C12  C10  O11    0.10  30.0  2
 5M1  Var_02    H22  C26  C24  C23  121.04  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
 5M1  plan-2  H1   0.020

