# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 23:19:09 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H](C)c1cccc(c1)C(=O)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
 9KF  9KF  'ethyl (2S)-2-[3-(benzenecarbonyl)phenyl]propanoate'  ligand  39  21  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9KF
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
 9KF  CAA  C  CH3   0  -0.688   5.5881   2.5927  -0.0103
 9KF  CAB  C  CH3   0  -0.648   2.9887  -1.1182  -2.0394
 9KF  CAE  C  CR16  0  -0.248  -3.7056   3.1100   0.5216
 9KF  CAF  C  CR16  0  -0.240  -2.6443   2.5010   1.1768
 9KF  CAG  C  CR16  0  -0.244  -4.4626   2.3896  -0.3959
 9KF  CAH  C  CR16  0  -0.232   0.0838  -3.2921   0.3679
 9KF  CAI  C  CR16  0  -0.277  -2.3270   1.1782   0.9040
 9KF  CAJ  C  CR16  0  -0.269  -4.1632   1.0619  -0.6508
 9KF  CAK  C  CR16  0  -0.289  -1.2080  -2.7965   0.2964
 9KF  CAL  C  CR16  0  -0.296   1.1561  -2.5147  -0.0462
 9KF  CAM  C  CR16  0  -0.350  -0.3400  -0.7271  -0.5756
 9KF  CAN  C  CH2   0  -0.180   4.6893   1.6168   0.7087
 9KF  CAP  C  C     0   0.631   2.9359   0.1266   0.1369
 9KF  CAR  C  CR6   0  -0.040  -3.0838   0.4488  -0.0127
 9KF  CAS  C  CR6   0  -0.018  -1.4249  -1.4997  -0.1623
 9KF  CAT  C  CR6   0   0.206   0.9549  -1.2269  -0.5365
 9KF  CAU  C  CH1   0  -0.506   2.1018  -0.3817  -1.0255
 9KF  OAC  O  O     0  -0.441   2.8422  -0.2527   1.2767
 9KF  OAD  O  O     0  -0.390  -3.7291  -1.7467  -0.5470
 9KF  OAO  O  O2    0  -0.454   3.7998   1.0447  -0.2648
 9KF  H1   H  HCH3  0   0.237   5.0161   3.3885  -0.4873
 9KF  H2   H  HCH3  0   0.240   6.2638   3.0540   0.7094
 9KF  H3   H  HCH3  0   0.236   6.1955   2.0965  -0.7675
 9KF  H4   H  HCH3  0   0.252   3.7294  -0.4489  -2.4731
 9KF  H5   H  HCH3  0   0.235   3.5178  -1.9566  -1.5861
 9KF  H6   H  HCH3  0   0.251   2.3740  -1.5068  -2.8502
 9KF  H8   H  HCR6  0   0.266  -2.0622   3.0552   1.9009
 9KF  H9   H  HCR6  0   0.265  -5.2896   2.8641  -0.9072
 9KF  H10  H  HCR6  0   0.264   0.2594  -4.2904   0.7463
 9KF  H11  H  HCR6  0   0.270  -1.5028   0.7114   1.4277
 9KF  H12  H  HCR6  0   0.265  -4.7592   0.5014  -1.3594
 9KF  H13  H  HCR6  0   0.264  -2.0425  -3.4088   0.6129
 9KF  H14  H  HCR6  0   0.259   2.1559  -2.9263   0.0110
 9KF  H15  H  HCR6  0   0.270  -0.5075   0.2730  -0.9580
 9KF  H16  H  HCH2  0   0.236   5.2721   0.8258   1.1845
 9KF  H17  H  HCH2  0   0.236   4.1068   2.1193   1.4835
 9KF  H19  H  HCH1  0   0.297   1.6908   0.4992  -1.5289
 9KF  CAQ  C  C     0   0.365  -2.8189  -0.9922  -0.2663
 9KF  H7   H  HCR6  0   0.267  -3.9462   4.1448   0.7276

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
 9KF  CAA  CAN  single    1.509  0.020  1.509
 9KF  CAN  OAO  single    1.437  0.020  1.437
 9KF  OAO  CAP  single    1.323  0.020  1.323
 9KF  CAB  CAU  single    1.535  0.020  1.535
 9KF  CAP  OAC  double    1.205  0.020  1.205
 9KF  CAP  CAU  single    1.518  0.020  1.518
 9KF  CAU  CAT  single    1.506  0.020  1.506
 9KF  CAL  CAT  aromatic  1.393  0.020  1.393
 9KF  CAL  CAH  aromatic  1.388  0.020  1.388
 9KF  CAT  CAM  aromatic  1.389  0.020  1.389
 9KF  CAH  CAK  aromatic  1.385  0.020  1.385
 9KF  CAM  CAS  aromatic  1.395  0.020  1.395
 9KF  CAK  CAS  aromatic  1.393  0.020  1.393
 9KF  CAS  CAQ  single    1.487  0.020  1.487
 9KF  CAQ  OAD  double    1.215  0.020  1.215
 9KF  CAQ  CAR  single    1.487  0.020  1.487
 9KF  CAR  CAJ  aromatic  1.396  0.020  1.396
 9KF  CAR  CAI  aromatic  1.395  0.020  1.395
 9KF  CAJ  CAG  aromatic  1.385  0.020  1.385
 9KF  CAI  CAF  aromatic  1.387  0.020  1.387
 9KF  CAG  CAE  aromatic  1.391  0.020  1.391
 9KF  CAF  CAE  aromatic  1.388  0.020  1.388
 9KF  CAA  H1   single    0.970  0.020  1.090
 9KF  CAA  H2   single    0.970  0.020  1.090
 9KF  CAA  H3   single    0.970  0.020  1.090
 9KF  CAB  H4   single    0.970  0.020  1.090
 9KF  CAB  H5   single    0.970  0.020  1.090
 9KF  CAB  H6   single    0.970  0.020  1.090
 9KF  CAE  H7   single    0.930  0.020  1.080
 9KF  CAF  H8   single    0.930  0.020  1.080
 9KF  CAG  H9   single    0.930  0.020  1.080
 9KF  CAH  H10  single    0.930  0.020  1.080
 9KF  CAI  H11  single    0.930  0.020  1.080
 9KF  CAJ  H12  single    0.930  0.020  1.080
 9KF  CAK  H13  single    0.930  0.020  1.080
 9KF  CAL  H14  single    0.930  0.020  1.080
 9KF  CAM  H15  single    0.930  0.020  1.080
 9KF  CAN  H16  single    0.970  0.020  1.090
 9KF  CAN  H17  single    0.970  0.020  1.090
 9KF  CAU  H19  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
 9KF  H3   CAA  H2   107.82  3.000
 9KF  H3   CAA  H1   108.71  3.000
 9KF  H2   CAA  H1   107.78  3.000
 9KF  H3   CAA  CAN  111.62  3.000
 9KF  H2   CAA  CAN  109.17  3.000
 9KF  H1   CAA  CAN  111.60  3.000
 9KF  H6   CAB  H5   108.00  3.000
 9KF  H6   CAB  H4   107.87  3.000
 9KF  H5   CAB  H4   107.95  3.000
 9KF  H6   CAB  CAU  109.68  3.000
 9KF  H5   CAB  CAU  112.01  3.000
 9KF  H4   CAB  CAU  111.18  3.000
 9KF  H7   CAE  CAG  120.00  3.000
 9KF  H7   CAE  CAF  119.98  3.000
 9KF  CAG  CAE  CAF  120.02  3.000
 9KF  H8   CAF  CAI  119.80  3.000
 9KF  H8   CAF  CAE  120.17  3.000
 9KF  CAI  CAF  CAE  120.03  3.000
 9KF  H9   CAG  CAJ  119.92  3.000
 9KF  H9   CAG  CAE  120.04  3.000
 9KF  CAJ  CAG  CAE  120.04  3.000
 9KF  H10  CAH  CAL  119.73  3.000
 9KF  H10  CAH  CAK  119.96  3.000
 9KF  CAL  CAH  CAK  120.31  3.000
 9KF  H11  CAI  CAR  120.38  3.000
 9KF  H11  CAI  CAF  119.35  3.000
 9KF  CAR  CAI  CAF  120.25  3.000
 9KF  H12  CAJ  CAR  119.85  3.000
 9KF  H12  CAJ  CAG  119.87  3.000
 9KF  CAR  CAJ  CAG  120.27  3.000
 9KF  H13  CAK  CAS  120.20  3.000
 9KF  H13  CAK  CAH  120.10  3.000
 9KF  CAS  CAK  CAH  119.69  3.000
 9KF  H14  CAL  CAT  120.23  3.000
 9KF  H14  CAL  CAH  119.00  3.000
 9KF  CAT  CAL  CAH  120.77  3.000
 9KF  H15  CAM  CAT  119.10  3.000
 9KF  H15  CAM  CAS  119.71  3.000
 9KF  CAT  CAM  CAS  121.18  3.000
 9KF  H17  CAN  H16  108.00  3.000
 9KF  H17  CAN  OAO  109.49  3.000
 9KF  H16  CAN  OAO  109.70  3.000
 9KF  H17  CAN  CAA  110.99  3.000
 9KF  H16  CAN  CAA  111.00  3.000
 9KF  OAO  CAN  CAA  107.66  3.000
 9KF  OAO  CAP  OAC  123.81  3.000
 9KF  OAC  CAP  CAU  125.18  3.000
 9KF  OAO  CAP  CAU  111.01  3.000
 9KF  CAQ  CAR  CAJ  119.04  3.000
 9KF  CAJ  CAR  CAI  119.37  3.000
 9KF  CAQ  CAR  CAI  121.49  3.000
 9KF  CAQ  CAS  CAM  121.29  3.000
 9KF  CAQ  CAS  CAK  119.13  3.000
 9KF  CAM  CAS  CAK  119.50  3.000
 9KF  CAU  CAT  CAM  119.93  3.000
 9KF  CAM  CAT  CAL  118.52  3.000
 9KF  CAU  CAT  CAL  121.55  3.000
 9KF  H19  CAU  CAT  108.36  3.000
 9KF  H19  CAU  CAP  106.80  3.000
 9KF  CAT  CAU  CAP  110.96  3.000
 9KF  H19  CAU  CAB  107.41  3.000
 9KF  CAT  CAU  CAB  112.64  3.000
 9KF  CAP  CAU  CAB  110.42  3.000
 9KF  CAP  OAO  CAN  118.33  3.000
 9KF  OAD  CAQ  CAS  120.42  3.000
 9KF  OAD  CAQ  CAR  120.51  3.000
 9KF  CAS  CAQ  CAR  119.06  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
 9KF  CONST_01  CAR  CAJ  CAG  CAE    0.00   0.0  0
 9KF  CONST_02  CAR  CAI  CAF  CAE    0.00   0.0  0
 9KF  CONST_03  CAJ  CAR  CAI  CAF    0.00   0.0  0
 9KF  CONST_04  CAJ  CAG  CAE  CAF    0.00   0.0  0
 9KF  CONST_05  CAI  CAR  CAJ  CAG    0.00   0.0  0
 9KF  CONST_06  CAI  CAF  CAE  CAG    0.00   0.0  0
 9KF  CONST_07  CAM  CAT  CAL  CAH    0.00   0.0  0
 9KF  CONST_08  CAM  CAS  CAK  CAH    0.00   0.0  0
 9KF  CONST_09  CAT  CAL  CAH  CAK    0.00   0.0  0
 9KF  CONST_10  CAT  CAM  CAS  CAK    0.00   0.0  0
 9KF  CONST_11  CAS  CAM  CAT  CAL    0.00   0.0  0
 9KF  CONST_12  CAS  CAK  CAH  CAL    0.00   0.0  0
 9KF  CONST_13  CAQ  CAR  CAI  CAF  180.00   0.0  0
 9KF  CONST_14  CAQ  CAR  CAJ  CAG  180.00   0.0  0
 9KF  CONST_15  CAU  CAT  CAL  CAH  180.00   0.0  0
 9KF  CONST_16  CAQ  CAS  CAK  CAH  180.00   0.0  0
 9KF  CONST_17  CAT  CAM  CAS  CAQ  180.00   0.0  0
 9KF  CONST_18  CAU  CAT  CAM  CAS  180.00   0.0  0
 9KF  CONST_19  H12  CAJ  CAG  CAE  180.00   0.0  0
 9KF  CONST_20  H11  CAI  CAF  CAE  180.00   0.0  0
 9KF  CONST_21  H9   CAG  CAE  CAF  180.00   0.0  0
 9KF  CONST_22  H8   CAF  CAE  CAG  180.00   0.0  0
 9KF  CONST_23  H7   CAE  CAF  CAI  180.00   0.0  0
 9KF  CONST_24  H14  CAL  CAH  CAK  180.00   0.0  0
 9KF  CONST_25  H15  CAM  CAS  CAK  180.00   0.0  0
 9KF  CONST_26  H13  CAK  CAH  CAL  180.00   0.0  0
 9KF  CONST_27  H10  CAH  CAK  CAS  180.00   0.0  0
 9KF  Var_01    CAS  CAQ  CAR  CAI  -32.33  30.0  2
 9KF  Var_02    CAR  CAQ  CAS  CAK  146.62  30.0  2
 9KF  Var_03    OAC  CAP  OAO  CAN    0.63  30.0  3
 9KF  Var_04    H16  CAN  OAO  CAP   57.39  30.0  1
 9KF  Var_05    H1   CAA  CAN  OAO   60.06  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
 9KF  chir_01  CAU  CAB  CAP  CAT  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
 9KF  plan-1  CAH  0.020
 9KF  plan-1  CAK  0.020
 9KF  plan-1  CAL  0.020
 9KF  plan-1  CAM  0.020
 9KF  plan-1  CAS  0.020
 9KF  plan-1  CAT  0.020
 9KF  plan-1  CAU  0.020
 9KF  plan-1  H10  0.020
 9KF  plan-1  H13  0.020
 9KF  plan-1  H14  0.020
 9KF  plan-1  H15  0.020
 9KF  plan-1  CAQ  0.020
 9KF  plan-2  CAE  0.020
 9KF  plan-2  CAF  0.020
 9KF  plan-2  CAG  0.020
 9KF  plan-2  CAI  0.020
 9KF  plan-2  CAJ  0.020
 9KF  plan-2  CAR  0.020
 9KF  plan-2  H8   0.020
 9KF  plan-2  H9   0.020
 9KF  plan-2  H11  0.020
 9KF  plan-2  H12  0.020
 9KF  plan-2  CAQ  0.020
 9KF  plan-2  H7   0.020
 9KF  plan-3  CAR  0.020
 9KF  plan-3  CAS  0.020
 9KF  plan-3  OAD  0.020
 9KF  plan-3  CAQ  0.020
 9KF  plan-4  CAP  0.020
 9KF  plan-4  CAU  0.020
 9KF  plan-4  OAC  0.020
 9KF  plan-4  OAO  0.020

