# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:00:27 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 1H-pyrrole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-]C(=O)c1[nH]ccc1
#
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
 PYC  PYC  '1H-pyrrole-2-carboxylate '  ligand  12  8  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PYC
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
 PYC  O7   O  O      0  -0.617   1.8709  -1.2267  -0.0105
 PYC  O8   O  OC    -1  -0.599   2.0914   0.9983   0.0404
 PYC  C1   C  C      0   0.350   1.4306  -0.0575   0.0114
 PYC  C2   C  CR5    0   0.137  -0.0578   0.0874   0.0019
 PYC  C3   C  CR15   0  -0.367  -0.8663   1.2049   0.0188
 PYC  C4   C  CR15   0  -0.360  -2.2098   0.7615  -0.0031
 PYC  C5   C  CR15   0  -0.071  -2.1786  -0.6154  -0.0323
 PYC  N6   N  NR15   0  -0.598  -0.8799  -0.9989  -0.0287
 PYC  H31  H  HCR5   0   0.232  -0.5255   2.2283   0.0430
 PYC  H41  H  HCR5   0   0.236  -3.0986   1.3736   0.0012
 PYC  H61  H  HCR5   0   0.263  -2.9791  -1.3368  -0.0561
 PYC  HN6  H  HNR5   0   0.394  -0.5433  -1.9479  -0.0468

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
 PYC  O7  C1   deloc     1.250  0.020  1.250
 PYC  O8  C1   deloc     1.246  0.020  1.246
 PYC  C1  C2   single    1.495  0.020  1.495
 PYC  C2  C3   aromatic  1.379  0.020  1.379
 PYC  C2  N6   aromatic  1.363  0.020  1.363
 PYC  C3  C4   aromatic  1.415  0.020  1.415
 PYC  C3  H31  single    0.930  0.020  1.080
 PYC  C4  C5   aromatic  1.378  0.020  1.378
 PYC  C4  H41  single    0.930  0.020  1.080
 PYC  C5  N6   aromatic  1.354  0.020  1.354
 PYC  C5  H61  single    0.930  0.020  1.080
 PYC  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
 PYC  C2   C1  O8  116.49  3.000
 PYC  C2   C1  O7  116.19  3.000
 PYC  O8   C1  O7  127.33  3.000
 PYC  N6   C2  C3  107.01  3.000
 PYC  N6   C2  C1  121.56  3.000
 PYC  C3   C2  C1  131.43  3.000
 PYC  H31  C3  C4  126.69  3.000
 PYC  H31  C3  C2  125.70  3.000
 PYC  C4   C3  C2  107.61  3.000
 PYC  H41  C4  C5  125.85  3.000
 PYC  H41  C4  C3  127.17  3.000
 PYC  C5   C4  C3  106.98  3.000
 PYC  H61  C5  N6  121.52  3.000
 PYC  H61  C5  C4  130.73  3.000
 PYC  N6   C5  C4  107.74  3.000
 PYC  HN6  N6  C5  125.97  3.000
 PYC  HN6  N6  C2  123.37  3.000
 PYC  C5   N6  C2  110.66  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
 PYC  CONST_01  C5   C4  C3  C2     0.00   0.0  0
 PYC  CONST_02  C4   C5  N6  C2     0.00   0.0  0
 PYC  CONST_03  C5   N6  C2  C3     0.00   0.0  0
 PYC  CONST_04  N6   C5  C4  C3     0.00   0.0  0
 PYC  CONST_05  N6   C2  C3  C4     0.00   0.0  0
 PYC  CONST_06  C4   C3  C2  C1   180.00   0.0  0
 PYC  CONST_07  C5   N6  C2  C1   180.00   0.0  0
 PYC  CONST_08  H41  C4  C3  C2   180.00   0.0  0
 PYC  CONST_09  H61  C5  N6  C2   180.00   0.0  0
 PYC  CONST_10  HN6  N6  C2  C3   180.00   0.0  0
 PYC  CONST_11  H31  C3  C4  C5   180.00   0.0  0
 PYC  Var_01    C3   C2  C1  O7  -179.96  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
 PYC  plan-1  C1   0.020
 PYC  plan-1  C2   0.020
 PYC  plan-1  C3   0.020
 PYC  plan-1  C4   0.020
 PYC  plan-1  C5   0.020
 PYC  plan-1  N6   0.020
 PYC  plan-1  H31  0.020
 PYC  plan-1  H41  0.020
 PYC  plan-1  H61  0.020
 PYC  plan-1  HN6  0.020
 PYC  plan-2  O7   0.020
 PYC  plan-2  O8   0.020
 PYC  plan-2  C1   0.020
 PYC  plan-2  C2   0.020

