# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 21:34:10 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 1-methyl-1H-pyrrole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cccc1
#
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
 MR3  MR3  '1-methyl-1H-pyrrole      '  ligand  13  6  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MR3
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
 MR3  CAA   C  CH3   0  -0.516  -0.2228  -0.5043   4.5593
 MR3  NAF   N  NR5   0  -0.395   0.2348  -0.2120   3.2203
 MR3  CAD   C  CR15  0  -0.066   1.4551   0.2944   2.8921
 MR3  CAB   C  CR15  0  -0.369   1.5123   0.4389   1.5273
 MR3  CAC   C  CR15  0  -0.366   0.2667  -0.0007   1.0128
 MR3  CAE   C  CR15  0  -0.058  -0.4951  -0.3947   2.0861
 MR3  HAA1  H  HCH3  0   0.256   0.5797  -0.3045   5.2643
 MR3  HAA2  H  HCH3  0   0.252  -1.0769   0.1171   4.8254
 MR3  HAA3  H  HCH3  0   0.253  -0.5090  -1.5509   4.6510
 MR3  HAD   H  HCR5  0   0.269   2.1883   0.5127   3.6524
 MR3  HAB   H  HCR5  0   0.238   2.3527   0.8165   0.9663
 MR3  HAC   H  HCR5  0   0.237  -0.0371  -0.0274  -0.0221
 MR3  HAE   H  HCR5  0   0.265  -1.4974  -0.7911   2.1284

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
 MR3  CAA  NAF   single    1.445  0.020  1.445
 MR3  CAA  HAA1  single    0.970  0.020  1.090
 MR3  CAA  HAA2  single    0.970  0.020  1.090
 MR3  CAA  HAA3  single    0.970  0.020  1.090
 MR3  NAF  CAD   aromatic  1.361  0.020  1.361
 MR3  NAF  CAE   aromatic  1.361  0.020  1.361
 MR3  CAD  CAB   aromatic  1.374  0.020  1.374
 MR3  CAD  HAD   single    0.930  0.020  1.080
 MR3  CAB  CAC   aromatic  1.418  0.020  1.418
 MR3  CAB  HAB   single    0.930  0.020  1.080
 MR3  CAC  CAE   aromatic  1.374  0.020  1.374
 MR3  CAC  HAC   single    0.930  0.020  1.080
 MR3  CAE  HAE   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
 MR3  HAA3  CAA  HAA2  108.76  3.000
 MR3  HAA3  CAA  HAA1  108.43  3.000
 MR3  HAA2  CAA  HAA1  108.40  3.000
 MR3  HAA3  CAA  NAF   110.84  3.000
 MR3  HAA2  CAA  NAF   111.06  3.000
 MR3  HAA1  CAA  NAF   109.28  3.000
 MR3  CAE   NAF  CAD   109.26  3.000
 MR3  CAE   NAF  CAA   125.11  3.000
 MR3  CAD   NAF  CAA   125.63  3.000
 MR3  HAD   CAD  CAB   130.60  3.000
 MR3  HAD   CAD  NAF   120.98  3.000
 MR3  CAB   CAD  NAF   108.42  3.000
 MR3  HAB   CAB  CAC   127.18  3.000
 MR3  HAB   CAB  CAD   125.88  3.000
 MR3  CAC   CAB  CAD   106.94  3.000
 MR3  HAC   CAC  CAE   125.88  3.000
 MR3  HAC   CAC  CAB   127.10  3.000
 MR3  CAE   CAC  CAB   107.02  3.000
 MR3  HAE   CAE  CAC   130.64  3.000
 MR3  HAE   CAE  NAF   121.00  3.000
 MR3  CAC   CAE  NAF   108.36  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
 MR3  CONST_01  CAC   CAB  CAD  NAF    0.00   0.0  0
 MR3  CONST_02  CAB   CAC  CAE  NAF    0.00   0.0  0
 MR3  CONST_03  CAC   CAE  NAF  CAD    0.00   0.0  0
 MR3  CONST_04  CAE   CAC  CAB  CAD    0.00   0.0  0
 MR3  CONST_05  CAE   NAF  CAD  CAB    0.00   0.0  0
 MR3  CONST_06  CAB   CAD  NAF  CAA  180.00   0.0  0
 MR3  CONST_07  CAC   CAE  NAF  CAA  180.00   0.0  0
 MR3  CONST_08  HAB   CAB  CAD  NAF  180.00   0.0  0
 MR3  CONST_09  HAC   CAC  CAE  NAF  180.00   0.0  0
 MR3  CONST_10  HAE   CAE  NAF  CAD  180.00   0.0  0
 MR3  CONST_11  HAD   CAD  CAB  CAC  180.00   0.0  0
 MR3  Var_01    HAA1  CAA  NAF  CAD   -2.89  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
 MR3  plan-1  CAA  0.020
 MR3  plan-1  NAF  0.020
 MR3  plan-1  CAD  0.020
 MR3  plan-1  CAB  0.020
 MR3  plan-1  CAC  0.020
 MR3  plan-1  CAE  0.020
 MR3  plan-1  HAD  0.020
 MR3  plan-1  HAB  0.020
 MR3  plan-1  HAC  0.020
 MR3  plan-1  HAE  0.020

