# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:50:41 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H]1CN[C@@H]([C@H]1c2cccc(c2)C(O)=O)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
 4E7  4E7  (3R,4S)-3-(3-carboxyphenyl)-4-propyl-L-proline  ligand  39  20  .  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_4E7
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
 4E7  N     N  NR15  0  -0.610  -2.9230   1.1368   1.1247
 4E7  CA    C  CR15  0  -0.153  -1.6568   1.5836   0.5900
 4E7  CB    C  CR15  0  -0.404  -0.9571   0.2940   0.0604
 4E7  C     C  C     0   0.521  -1.7813   2.5901  -0.5355
 4E7  OXT   O  OH1   0  -0.587  -0.5920   3.0472  -0.9062
 4E7  O     O  O     0  -0.438  -2.8190   2.9383  -1.0407
 4E7  CAM   C  CR16  0  -0.280   3.1107  -0.1828   1.3837
 4E7  CAQ   C  CH2   0  -0.271  -3.2536  -0.1353   0.5069
 4E7  CAR   C  CR15  0  -0.219  -1.9066  -0.8433   0.4818
 4E7  CAY   C  CR16  0  -0.224   2.0775  -0.1080   2.3069
 4E7  CAZ   C  CR6   0  -0.062   2.8213  -0.1022   0.0244
 4E7  OAA   O  OH1   0  -0.594   5.0990  -0.2752  -0.5080
 4E7  OAC   O  O     0  -0.439   3.6572  -0.1464  -2.2022
 4E7  CG    C  CR6   0   0.235   0.4616   0.1318   0.5229
 4E7  CD1   C  CR16  0  -0.303   0.7681   0.0471   1.8814
 4E7  CD2   C  CR16  0  -0.351   1.4998   0.0545  -0.3930
 4E7  C1    C  CH2   0  -0.407  -1.8247  -2.0488  -0.4403
 4E7  C2    C  CH2   0  -0.428  -2.7214  -3.2061  -0.0163
 4E7  C3    C  CH3   0  -0.662  -2.6103  -4.4021  -0.9515
 4E7  H8    H  HNR5  0   0.356  -3.6541   1.8272   1.0205
 4E7  HA    H  HCR5  0   0.280  -1.0497   2.0543   1.3714
 4E7  HB    H  HCR5  0   0.272  -0.9502   0.3111  -1.0349
 4E7  H10   H  HOH1  0   0.482  -0.6860   3.6734  -1.6400
 4E7  HAQ1  H  HCH2  0   0.236  -4.0019  -0.6668   1.0967
 4E7  HAQ2  H  HCH2  0   0.199  -3.6444  -0.0427  -0.5186
 4E7  HAR1  H  HCR5  0   0.241  -1.6650  -1.1563   1.5043
 4E7  HAY   H  HCR6  0   0.265   2.2958  -0.1715   3.3646
 4E7  H11   H  HOH1  0   0.488   5.7506  -0.3244  -1.2231
 4E7  HD1   H  HCR6  0   0.261  -0.0243   0.1029   2.6189
 4E7  HD2   H  HCR6  0   0.259   1.2795   0.1217  -1.4510
 4E7  H2    H  HCH2  0   0.214  -2.0833  -1.7365  -1.4590
 4E7  H1    H  HCH2  0   0.224  -0.7869  -2.3977  -0.4837
 4E7  H3    H  HCH2  0   0.215  -2.4610  -3.5102   1.0023
 4E7  H4    H  HCH2  0   0.221  -3.7625  -2.8724   0.0232
 4E7  H5    H  HCH3  0   0.217  -2.9009  -4.1351  -1.9692
 4E7  H6    H  HCH3  0   0.217  -1.5868  -4.7800  -0.9899
 4E7  H7    H  HCH3  0   0.227  -3.2519  -5.2232  -0.6294
 4E7  HAM   H  HCR6  0   0.268   4.1267  -0.3042   1.7322
 4E7  CAV   C  C     0   0.535   3.8782  -0.1744  -1.0147

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
 4E7  CAY  CD1   aromatic  1.385  0.020  1.385
 4E7  CAY  CAM   aromatic  1.388  0.020  1.388
 4E7  CD1  CG    aromatic  1.395  0.020  1.395
 4E7  C3   C2    single    1.522  0.020  1.522
 4E7  CAM  CAZ   aromatic  1.392  0.020  1.392
 4E7  C1   C2    single    1.524  0.020  1.524
 4E7  C1   CAR   single    1.520  0.020  1.520
 4E7  CG   CB    single    1.501  0.020  1.501
 4E7  CG   CD2   aromatic  1.387  0.020  1.387
 4E7  CAZ  CD2   aromatic  1.395  0.020  1.395
 4E7  CAZ  CAV   single    1.484  0.020  1.484
 4E7  CB   CAR   single    1.540  0.020  1.540
 4E7  CB   CA    single    1.560  0.020  1.560
 4E7  CAR  CAQ   single    1.522  0.020  1.522
 4E7  O    C     double    1.205  0.020  1.205
 4E7  CAV  OAC   double    1.208  0.020  1.208
 4E7  CAV  OAA   single    1.326  0.020  1.326
 4E7  CAQ  N     single    1.452  0.020  1.452
 4E7  C    CA    single    1.515  0.020  1.515
 4E7  C    OXT   single    1.327  0.020  1.327
 4E7  CA   N     single    1.445  0.020  1.445
 4E7  N    H8    single    0.890  0.020  1.040
 4E7  CA   HA    single    0.970  0.020  1.090
 4E7  CB   HB    single    0.970  0.020  1.090
 4E7  OXT  H10   single    0.850  0.020  0.980
 4E7  CAM  HAM   single    0.930  0.020  1.080
 4E7  CAQ  HAQ1  single    0.970  0.020  1.090
 4E7  CAQ  HAQ2  single    0.970  0.020  1.090
 4E7  CAR  HAR1  single    0.970  0.020  1.090
 4E7  CAY  HAY   single    0.930  0.020  1.080
 4E7  OAA  H11   single    0.850  0.020  0.980
 4E7  CD1  HD1   single    0.930  0.020  1.080
 4E7  CD2  HD2   single    0.930  0.020  1.080
 4E7  C1   H2    single    0.970  0.020  1.090
 4E7  C1   H1    single    0.970  0.020  1.090
 4E7  C2   H3    single    0.970  0.020  1.090
 4E7  C2   H4    single    0.970  0.020  1.090
 4E7  C3   H5    single    0.970  0.020  1.090
 4E7  C3   H6    single    0.970  0.020  1.090
 4E7  C3   H7    single    0.970  0.020  1.090

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
 4E7  H8    N    CAQ   112.93  3.000
 4E7  H8    N    CA    112.60  3.000
 4E7  CAQ   N    CA    108.23  3.000
 4E7  HA    CA   C     106.86  3.000
 4E7  HA    CA   CB    110.41  3.000
 4E7  C     CA   CB    109.50  3.000
 4E7  HA    CA   N     110.75  3.000
 4E7  C     CA   N     114.10  3.000
 4E7  CB    CA   N     105.25  3.000
 4E7  HB    CB   CG    107.69  3.000
 4E7  HB    CB   CAR   106.80  3.000
 4E7  CG    CB   CAR   114.74  3.000
 4E7  HB    CB   CA    109.23  3.000
 4E7  CAR   CB   CA    103.95  3.000
 4E7  CG    CB   CA    114.12  3.000
 4E7  O     C    OXT   123.70  3.000
 4E7  OXT   C    CA    111.27  3.000
 4E7  O     C    CA    125.03  3.000
 4E7  H10   OXT  C     110.32  3.000
 4E7  HAM   CAM  CAZ   121.11  3.000
 4E7  HAM   CAM  CAY   119.43  3.000
 4E7  CAZ   CAM  CAY   119.46  3.000
 4E7  HAQ2  CAQ  HAQ1  107.52  3.000
 4E7  HAQ2  CAQ  CAR   109.74  3.000
 4E7  HAQ1  CAQ  CAR   112.91  3.000
 4E7  HAQ2  CAQ  N     113.78  3.000
 4E7  HAQ1  CAQ  N     110.66  3.000
 4E7  CAR   CAQ  N     102.30  3.000
 4E7  HAR1  CAR  C1    109.12  3.000
 4E7  HAR1  CAR  CAQ   108.21  3.000
 4E7  C1    CAR  CAQ   115.26  3.000
 4E7  HAR1  CAR  CB    109.28  3.000
 4E7  CAQ   CAR  CB    101.92  3.000
 4E7  C1    CAR  CB    112.73  3.000
 4E7  HAY   CAY  CD1   119.84  3.000
 4E7  HAY   CAY  CAM   119.80  3.000
 4E7  CD1   CAY  CAM   120.36  3.000
 4E7  CD2   CAZ  CAV   118.08  3.000
 4E7  CAV   CAZ  CAM   122.20  3.000
 4E7  CD2   CAZ  CAM   119.72  3.000
 4E7  H11   OAA  CAV   109.95  3.000
 4E7  CD2   CG   CD1   118.37  3.000
 4E7  CD2   CG   CB    120.67  3.000
 4E7  CD1   CG   CB    120.95  3.000
 4E7  HD1   CD1  CG    119.91  3.000
 4E7  HD1   CD1  CAY   119.19  3.000
 4E7  CG    CD1  CAY   120.90  3.000
 4E7  HD2   CD2  CG    119.32  3.000
 4E7  HD2   CD2  CAZ   119.48  3.000
 4E7  CG    CD2  CAZ   121.20  3.000
 4E7  H1    C1   H2    106.10  3.000
 4E7  H1    C1   C2    109.05  3.000
 4E7  H2    C1   C2    109.63  3.000
 4E7  H1    C1   CAR   109.13  3.000
 4E7  H2    C1   CAR   108.97  3.000
 4E7  C2    C1   CAR   113.68  3.000
 4E7  H4    C2   H3    106.11  3.000
 4E7  H4    C2   C3    109.35  3.000
 4E7  H3    C2   C3    109.64  3.000
 4E7  H4    C2   C1    109.78  3.000
 4E7  H3    C2   C1    109.26  3.000
 4E7  C3    C2   C1    112.50  3.000
 4E7  H7    C3   H6    107.54  3.000
 4E7  H7    C3   H5    107.63  3.000
 4E7  H6    C3   H5    107.54  3.000
 4E7  H7    C3   C2    111.54  3.000
 4E7  H6    C3   C2    111.22  3.000
 4E7  H5    C3   C2    111.17  3.000
 4E7  OAC   CAV  OAA   123.08  3.000
 4E7  OAA   CAV  CAZ   113.08  3.000
 4E7  OAC   CAV  CAZ   123.84  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
 4E7  CONST_01  CG   CD1  CAY  CAM     0.00   0.0  0
 4E7  CONST_02  CG   CD2  CAZ  CAM     0.00   0.0  0
 4E7  CONST_03  CD2  CG   CD1  CAY     0.00   0.0  0
 4E7  CONST_04  CD2  CAZ  CAM  CAY     0.00   0.0  0
 4E7  CONST_05  CD1  CAY  CAM  CAZ     0.00   0.0  0
 4E7  CONST_06  CD1  CG   CD2  CAZ     0.00   0.0  0
 4E7  CONST_07  CAY  CD1  CG   CB    180.00   0.0  0
 4E7  CONST_08  CAZ  CD2  CG   CB    180.00   0.0  0
 4E7  CONST_09  CAY  CAM  CAZ  CAV   180.00   0.0  0
 4E7  CONST_10  CG   CD2  CAZ  CAV   180.00   0.0  0
 4E7  CONST_11  HD1  CD1  CG   CB      0.00   0.0  0
 4E7  CONST_12  HD2  CD2  CG   CB      0.00   0.0  0
 4E7  CONST_13  HAY  CAY  CAM  CAZ   180.00   0.0  0
 4E7  CONST_14  HAM  CAM  CAY  CD1   180.00   0.0  0
 4E7  CONST_15  H10  OXT  C    CA    180.00   0.0  0
 4E7  CONST_16  H11  OAA  CAV  CAZ   180.00   0.0  0
 4E7  Var_01    CAR  CAQ  N    CA     40.63  30.0  1
 4E7  Var_02    OAC  CAV  CAZ  CAM   177.78  30.0  2
 4E7  Var_03    C3   C2   C1   CAR  -179.55  30.0  3
 4E7  Var_04    H5   C3   C2   C1    -60.32  30.0  3

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
 4E7  chir_01  CA   CB  C    N    negativ
 4E7  chir_02  CB   CA  CAR  CG   positiv
 4E7  chir_03  CAR  C1  CB   CAQ  negativ

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
 4E7  plan-1  CB   0.020
 4E7  plan-1  CAM  0.020
 4E7  plan-1  CAY  0.020
 4E7  plan-1  CAZ  0.020
 4E7  plan-1  CG   0.020
 4E7  plan-1  CD1  0.020
 4E7  plan-1  CD2  0.020
 4E7  plan-1  HAY  0.020
 4E7  plan-1  HD1  0.020
 4E7  plan-1  HD2  0.020
 4E7  plan-1  HAM  0.020
 4E7  plan-1  CAV  0.020
 4E7  plan-2  CAZ  0.020
 4E7  plan-2  OAA  0.020
 4E7  plan-2  OAC  0.020
 4E7  plan-2  H11  0.020
 4E7  plan-2  CAV  0.020
 4E7  plan-3  CA   0.020
 4E7  plan-3  C    0.020
 4E7  plan-3  OXT  0.020
 4E7  plan-3  O    0.020
 4E7  plan-3  H10  0.020

