# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 01:19:58 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (2~{S})-2-phenyl-2-pyrrol-1-yl-ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H](n1cccc1)c2ccccc2
#
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
 87L  87L  '(2~{S})-2-phenyl-2-pyrrol-1-yl-ethanoic acid'  ligand  25  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_87L
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
 87L  CAH  C  CR16   0  -0.291  -1.4461  -0.2206   1.0397
 87L  CAD  C  CR16   0  -0.248  -2.6830  -0.8120   1.2439
 87L  CAC  C  CR16   0  -0.272  -3.5013  -1.1200   0.1617
 87L  CAE  C  CR16   0  -0.242  -3.0686  -0.8329  -1.1239
 87L  CAI  C  CR16   0  -0.333  -1.8238  -0.2451  -1.3227
 87L  CAM  C  CR6    0   0.233  -1.0000   0.0696  -0.2487
 87L  CA   C  CH1    0  -0.391   0.3645   0.6678  -0.4874
 87L  C    C  C      0   0.432   0.5723   2.0365   0.2285
 87L  O    O  O     -1  -0.584  -0.4581   2.7164   0.3591
 87L  OXT  O  OC     0  -0.584   1.7343   2.3390   0.5386
 87L  N    N  NR5    0  -0.379   1.4103  -0.2992  -0.2111
 87L  CAJ  C  CR15   0  -0.056   1.8997  -1.1709  -1.1379
 87L  CAF  C  CR15   0  -0.378   2.7591  -2.0389  -0.5125
 87L  CAG  C  CR15   0  -0.379   2.7772  -1.6798   0.8601
 87L  CAK  C  CR15   0  -0.048   1.9336  -0.6066   1.0079
 87L  H1   H  HCR6   0   0.241  -0.8281   0.0176   1.8973
 87L  H2   H  HCR6   0   0.252  -3.0154  -1.0278   2.2513
 87L  H3   H  HCR6   0   0.252  -4.4671  -1.5810   0.3241
 87L  H4   H  HCR6   0   0.251  -3.6951  -1.0672  -1.9752
 87L  H5   H  HCR6   0   0.248  -1.4903  -0.0292  -2.3314
 87L  H6   H  HCH1   0   0.282   0.4453   0.8901  -1.5572
 87L  H8   H  HCR5   0   0.264   1.5966  -1.1059  -2.1712
 87L  H9   H  HCR5   0   0.235   3.3158  -2.8317  -0.9874
 87L  H10  H  HCR5   0   0.234   3.3562  -2.1402   1.6456
 87L  H11  H  HCR5   0   0.262   1.6872  -0.0382   1.8888

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
 87L  CAG  CAK  aromatic  1.373  0.020  1.373
 87L  CAG  CAF  aromatic  1.419  0.020  1.419
 87L  CAK  N    aromatic  1.362  0.020  1.362
 87L  CAF  CAJ  aromatic  1.372  0.020  1.372
 87L  N    CAJ  aromatic  1.363  0.020  1.363
 87L  N    CA   single    1.451  0.020  1.451
 87L  CA   C    single    1.559  0.020  1.559
 87L  CA   CAM  single    1.509  0.020  1.509
 87L  C    O    deloc     1.241  0.020  1.241
 87L  C    OXT  deloc     1.240  0.020  1.240
 87L  CAI  CAM  aromatic  1.390  0.020  1.390
 87L  CAI  CAE  aromatic  1.391  0.020  1.391
 87L  CAM  CAH  aromatic  1.394  0.020  1.394
 87L  CAE  CAC  aromatic  1.386  0.020  1.386
 87L  CAH  CAD  aromatic  1.386  0.020  1.386
 87L  CAC  CAD  aromatic  1.391  0.020  1.391
 87L  CAH  H1   single    0.930  0.020  1.080
 87L  CAD  H2   single    0.930  0.020  1.080
 87L  CAC  H3   single    0.930  0.020  1.080
 87L  CAE  H4   single    0.930  0.020  1.080
 87L  CAI  H5   single    0.930  0.020  1.080
 87L  CA   H6   single    0.970  0.020  1.090
 87L  CAJ  H8   single    0.930  0.020  1.080
 87L  CAF  H9   single    0.930  0.020  1.080
 87L  CAG  H10  single    0.930  0.020  1.080
 87L  CAK  H11  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
 87L  H1   CAH  CAM  120.22  3.000
 87L  H1   CAH  CAD  119.08  3.000
 87L  CAM  CAH  CAD  120.70  3.000
 87L  H2   CAD  CAC  119.94  3.000
 87L  H2   CAD  CAH  119.75  3.000
 87L  CAC  CAD  CAH  120.31  3.000
 87L  H3   CAC  CAE  120.38  3.000
 87L  H3   CAC  CAD  120.15  3.000
 87L  CAE  CAC  CAD  119.46  3.000
 87L  H4   CAE  CAI  119.80  3.000
 87L  H4   CAE  CAC  120.24  3.000
 87L  CAI  CAE  CAC  119.96  3.000
 87L  H5   CAI  CAM  119.45  3.000
 87L  H5   CAI  CAE  119.51  3.000
 87L  CAM  CAI  CAE  121.05  3.000
 87L  CA   CAM  CAI  120.23  3.000
 87L  CAI  CAM  CAH  118.52  3.000
 87L  CA   CAM  CAH  121.21  3.000
 87L  H6   CA   N    105.54  3.000
 87L  H6   CA   C    105.10  3.000
 87L  N    CA   C    113.68  3.000
 87L  H6   CA   CAM  107.56  3.000
 87L  C    CA   CAM  113.33  3.000
 87L  N    CA   CAM  110.94  3.000
 87L  OXT  C    O    128.16  3.000
 87L  OXT  C    CA   117.00  3.000
 87L  O    C    CA   114.75  3.000
 87L  CAK  N    CAJ  109.04  3.000
 87L  CAJ  N    CA   123.74  3.000
 87L  CAK  N    CA   126.72  3.000
 87L  H8   CAJ  CAF  130.59  3.000
 87L  H8   CAJ  N    120.78  3.000
 87L  CAF  CAJ  N    108.63  3.000
 87L  H9   CAF  CAG  127.24  3.000
 87L  H9   CAF  CAJ  125.97  3.000
 87L  CAG  CAF  CAJ  106.79  3.000
 87L  H10  CAG  CAK  125.79  3.000
 87L  H10  CAG  CAF  127.10  3.000
 87L  CAK  CAG  CAF  107.10  3.000
 87L  H11  CAK  CAG  129.88  3.000
 87L  H11  CAK  N    121.68  3.000
 87L  CAG  CAK  N    108.43  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
 87L  CONST_01  CAE  CAI  CAM  CAH    0.00  0.0  0
 87L  CONST_02  CAE  CAC  CAD  CAH    0.00  0.0  0
 87L  CONST_03  CAI  CAM  CAH  CAD    0.00  0.0  0
 87L  CONST_04  CAI  CAE  CAC  CAD    0.00  0.0  0
 87L  CONST_05  CAM  CAI  CAE  CAC    0.00  0.0  0
 87L  CONST_06  CAM  CAH  CAD  CAC    0.00  0.0  0
 87L  CONST_07  CAF  CAG  CAK  N      0.00  0.0  0
 87L  CONST_08  CAG  CAF  CAJ  N      0.00  0.0  0
 87L  CONST_09  CAK  CAG  CAF  CAJ    0.00  0.0  0
 87L  CONST_10  CAG  CAK  N    CAJ    0.00  0.0  0
 87L  CONST_11  CAK  N    CAJ  CAF    0.00  0.0  0
 87L  CONST_12  CA   CAM  CAH  CAD  180.00  0.0  0
 87L  CONST_13  CA   CAM  CAI  CAE  180.00  0.0  0
 87L  CONST_14  CAG  CAK  N    CA   180.00  0.0  0
 87L  CONST_15  CAF  CAJ  N    CA   180.00  0.0  0
 87L  CONST_16  H5   CAI  CAM  CAH  180.00  0.0  0
 87L  CONST_17  H3   CAC  CAD  CAH  180.00  0.0  0
 87L  CONST_18  H4   CAE  CAC  CAD  180.00  0.0  0
 87L  CONST_19  H1   CAH  CAD  CAC  180.00  0.0  0
 87L  CONST_20  H2   CAD  CAC  CAE  180.00  0.0  0
 87L  CONST_21  H10  CAG  CAK  N    180.00  0.0  0
 87L  CONST_22  H9   CAF  CAJ  N    180.00  0.0  0
 87L  CONST_23  H11  CAK  N    CAJ  180.00  0.0  0
 87L  CONST_24  H8   CAJ  CAF  CAG  180.00  0.0  0

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 87L  chir_01  CA  N  C  CAM  positiv

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
 87L  plan-1  CA   0.020
 87L  plan-1  N    0.020
 87L  plan-1  CAJ  0.020
 87L  plan-1  CAF  0.020
 87L  plan-1  CAG  0.020
 87L  plan-1  CAK  0.020
 87L  plan-1  H8   0.020
 87L  plan-1  H9   0.020
 87L  plan-1  H10  0.020
 87L  plan-1  H11  0.020
 87L  plan-2  CAH  0.020
 87L  plan-2  CAD  0.020
 87L  plan-2  CAC  0.020
 87L  plan-2  CAE  0.020
 87L  plan-2  CAI  0.020
 87L  plan-2  CAM  0.020
 87L  plan-2  CA   0.020
 87L  plan-2  H1   0.020
 87L  plan-2  H2   0.020
 87L  plan-2  H3   0.020
 87L  plan-2  H4   0.020
 87L  plan-2  H5   0.020
 87L  plan-3  CA   0.020
 87L  plan-3  C    0.020
 87L  plan-3  O    0.020
 87L  plan-3  OXT  0.020

