# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 09:29:01 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-[(E)-2-carboxyethenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(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
 CIN  CIN  '4-[(E)-2-carboxyethenyl]benzoic acid'  ligand  20  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CIN
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
 CIN  C1   C  CR6    0   0.143  -0.3184  -0.0015   0.3855
 CIN  C2   C  CR16   0  -0.305  -1.4347  -0.0144  -0.4547
 CIN  C3   C  CR16   0  -0.277  -1.2971  -0.0060  -1.8341
 CIN  C4   C  CR6    0  -0.114  -0.0388   0.0154  -2.4280
 CIN  C5   C  CR16   0  -0.266   1.0784   0.0290  -1.5922
 CIN  C6   C  CR16   0  -0.313   0.9454   0.0213  -0.2153
 CIN  C1'  C  C1     0  -0.250  -0.5230  -0.0124   1.8341
 CIN  C2'  C  C1     0  -0.438   0.4130  -0.0142   2.7863
 CIN  C3'  C  C      0   0.401   0.0841  -0.0256   4.2615
 CIN  C4'  C  C      0   0.395   0.1136   0.0230  -3.9426
 CIN  O1'  O  O      0  -0.601  -1.1191  -0.0358   4.5918
 CIN  O2'  O  OC    -1  -0.617   1.0677  -0.0247   5.0313
 CIN  O3'  O  O      0  -0.594  -0.9393   0.0112  -4.6092
 CIN  O4'  O  OC    -1  -0.594   1.2779   0.0394  -4.3868
 CIN  H2   H  HCR6   0   0.244  -2.4270  -0.0317  -0.0179
 CIN  H3   H  HCR6   0   0.242  -2.1797  -0.0170  -2.4601
 CIN  H5   H  HCR6   0   0.242   2.0679   0.0468  -2.0301
 CIN  H6   H  HCR6   0   0.241   1.8380   0.0328   0.3988
 CIN  H1'  H  H      0   0.234  -1.5606  -0.0210   2.1564
 CIN  H2'  H  H      0   0.225   1.4684  -0.0070   2.5293

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
 CIN  C1   C2   aromatic  1.397  0.020  1.397
 CIN  C1   C6   aromatic  1.399  0.020  1.399
 CIN  C1   C1'  single    1.463  0.020  1.463
 CIN  C2   C3   aromatic  1.386  0.020  1.386
 CIN  C2   H2   single    0.930  0.020  1.080
 CIN  C3   C4   aromatic  1.391  0.020  1.391
 CIN  C3   H3   single    0.930  0.020  1.080
 CIN  C4   C5   aromatic  1.395  0.020  1.395
 CIN  C4   C4'  single    1.522  0.020  1.522
 CIN  C5   C6   aromatic  1.383  0.020  1.383
 CIN  C5   H5   single    0.930  0.020  1.080
 CIN  C6   H6   single    0.930  0.020  1.080
 CIN  C1'  C2'  double    1.335  0.020  1.335
 CIN  C1'  H1'  single    0.930  0.020  1.080
 CIN  C2'  C3'  single    1.511  0.020  1.511
 CIN  C2'  H2'  single    0.930  0.020  1.080
 CIN  C3'  O1'  deloc     1.248  0.020  1.248
 CIN  C3'  O2'  deloc     1.249  0.020  1.249
 CIN  C4'  O3'  deloc     1.246  0.020  1.246
 CIN  C4'  O4'  deloc     1.246  0.020  1.246

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
 CIN  C1'  C1   C6   123.47  3.000
 CIN  C1'  C1   C2   118.92  3.000
 CIN  C6   C1   C2   117.61  3.000
 CIN  H2   C2   C3   119.45  3.000
 CIN  H2   C2   C1   119.28  3.000
 CIN  C3   C2   C1   121.26  3.000
 CIN  H3   C3   C4   119.39  3.000
 CIN  H3   C3   C2   119.64  3.000
 CIN  C4   C3   C2   120.97  3.000
 CIN  C4'  C4   C5   121.05  3.000
 CIN  C4'  C4   C3   121.01  3.000
 CIN  C5   C4   C3   117.94  3.000
 CIN  H5   C5   C6   119.39  3.000
 CIN  H5   C5   C4   119.34  3.000
 CIN  C6   C5   C4   121.27  3.000
 CIN  H6   C6   C5   119.00  3.000
 CIN  H6   C6   C1   120.05  3.000
 CIN  C5   C6   C1   120.95  3.000
 CIN  H1'  C1'  C2'  117.25  3.000
 CIN  H1'  C1'  C1   115.30  3.000
 CIN  C2'  C1'  C1   127.45  3.000
 CIN  H2'  C2'  C3'  116.26  3.000
 CIN  H2'  C2'  C1'  120.82  3.000
 CIN  C3'  C2'  C1'  122.92  3.000
 CIN  O2'  C3'  O1'  126.60  3.000
 CIN  O2'  C3'  C2'  115.48  3.000
 CIN  O1'  C3'  C2'  117.92  3.000
 CIN  O4'  C4'  O3'  126.78  3.000
 CIN  O4'  C4'  C4   116.63  3.000
 CIN  O3'  C4'  C4   116.59  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
 CIN  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 CIN  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 CIN  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 CIN  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 CIN  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 CIN  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 CIN  CONST_07  C4'  C4   C3   C2   180.00   0.0  0
 CIN  CONST_08  C1'  C1   C2   C3   180.00   0.0  0
 CIN  CONST_09  C1'  C1   C6   C5   180.00   0.0  0
 CIN  CONST_10  C4'  C4   C5   C6   180.00   0.0  0
 CIN  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 CIN  CONST_12  H5   C5   C6   C1   180.00   0.0  0
 CIN  CONST_13  H6   C6   C1   C2   180.00   0.0  0
 CIN  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 CIN  Var_01    C2'  C1'  C1   C2   179.39  30.0  2
 CIN  Var_02    O3'  C4'  C4   C3     0.11  30.0  2
 CIN  Var_03    C3'  C2'  C1'  C1   179.98   0.0  2
 CIN  Var_04    O1'  C3'  C2'  C1'    0.11  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
 CIN  plan-1  C1   0.020
 CIN  plan-1  C2   0.020
 CIN  plan-1  C3   0.020
 CIN  plan-1  C4   0.020
 CIN  plan-1  C5   0.020
 CIN  plan-1  C6   0.020
 CIN  plan-1  C1'  0.020
 CIN  plan-1  C4'  0.020
 CIN  plan-1  H2   0.020
 CIN  plan-1  H3   0.020
 CIN  plan-1  H5   0.020
 CIN  plan-1  H6   0.020
 CIN  plan-2  C2'  0.020
 CIN  plan-2  C3'  0.020
 CIN  plan-2  O1'  0.020
 CIN  plan-2  O2'  0.020
 CIN  plan-3  C4   0.020
 CIN  plan-3  C4'  0.020
 CIN  plan-3  O3'  0.020
 CIN  plan-3  O4'  0.020
 CIN  plan-4  C1   0.020
 CIN  plan-4  C1'  0.020
 CIN  plan-4  C2'  0.020
 CIN  plan-4  C3'  0.020
 CIN  plan-4  H1'  0.020
 CIN  plan-4  H2'  0.020

