# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:45:28 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(NC(=O)O[C@H](Cn2ccnc2)c3ccc(F)cc3)cc1
#
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
 LFS  LFS  '(1S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl [4-(propan-2-yl)phenyl]carbamate'  ligand  49  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LFS
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
 LFS  CAA   C  CH3   0  -0.641   6.8973  -2.6434  -0.5697
 LFS  CAB   C  CH3   0  -0.646   7.1167  -0.2283  -1.2478
 LFS  OAC   O  O     0  -0.480   0.2209   0.3805  -1.3886
 LFS  CAE   C  CR15  0  -0.215   0.2253   4.1399  -0.2717
 LFS  CAF   C  CR16  0  -0.396  -5.4982  -1.1415  -1.3065
 LFS  CAG   C  CR16  0  -0.396  -5.0022  -1.6831   0.9975
 LFS  CAH   C  CR16  0  -0.306   3.1562  -0.5767   1.4017
 LFS  CAI   C  CR16  0  -0.278   2.8048  -1.0055  -0.9324
 LFS  CAJ   C  CR16  0  -0.287  -4.3407  -0.3776  -1.3611
 LFS  CAK   C  CR16  0  -0.276  -3.8544  -0.9094   0.9263
 LFS  CAL   C  CR16  0  -0.326   4.5216  -0.7388   1.2219
 LFS  CAM   C  CR16  0  -0.310   4.1734  -1.1529  -1.0953
 LFS  CAN   C  CR15  0  -0.101  -0.9605   3.5999  -0.6759
 LFS  CAO   C  CR15  0   0.092  -0.4227   2.8853   1.3183
 LFS  CAP   C  CH2   0  -0.319  -2.5369   1.9541   0.3792
 LFS  NAQ   N  N     0  -0.451   0.5508   3.6873   0.9764
 LFS  OAS   O  O2    0  -0.495  -1.2041  -0.0292   0.3169
 LFS  CAT   C  C     0   0.746   0.0016  -0.0299  -0.2743
 LFS  CAU   C  CR6   0   0.521  -5.8056  -1.7824  -0.1231
 LFS  CAV   C  CR6   0   0.334   2.2842  -0.7049   0.3251
 LFS  CAW   C  CR6   0   0.164   5.0607  -1.0218  -0.0286
 LFS  CAX   C  CR6   0   0.105  -3.5103  -0.2532  -0.2532
 LFS  CAY   C  CH1   0  -0.326   6.5494  -1.1977  -0.2113
 LFS  CAZ   C  CH1   0  -0.059  -2.2917   0.6236  -0.3309
 LFS  NBA   N  NR5   0  -0.402  -1.3708   2.8034   0.3571
 LFS  HAA   H  HCH3  0   0.228   7.9778  -2.7689  -0.6585
 LFS  HAAA  H  HCH3  0   0.230   6.5389  -3.3391   0.1900
 LFS  HAAB  H  HCH3  0   0.219   6.4510  -2.9318  -1.5234
 LFS  HAB   H  HCH3  0   0.218   6.7347  -0.4420  -2.2482
 LFS  HABA  H  HCH3  0   0.231   6.8656   0.8053  -1.0076
 LFS  HABB  H  HCH3  0   0.230   8.2042  -0.3094  -1.2899
 LFS  HAE   H  HCR5  0   0.250   0.8542   4.8318  -0.8106
 LFS  HAG   H  HCR6  0   0.284  -5.2672  -2.2007   1.9100
 LFS  HAH   H  HCR6  0   0.265   2.7677  -0.3435   2.3859
 LFS  HAI   H  HCR6  0   0.265   2.1537  -1.1379  -1.7832
 LFS  HAJ   H  HCR6  0   0.269  -4.0842   0.1230  -2.2869
 LFS  HAK   H  HCR6  0   0.270  -3.2271  -0.8318   1.8051
 LFS  HAL   H  HCR6  0   0.250   5.1799  -0.6328   2.0763
 LFS  HAM   H  HCR6  0   0.248   4.5469  -1.3896  -2.0847
 LFS  HAN   H  HCR5  0   0.290  -1.5355   3.7093  -1.5804
 LFS  HAO   H  HCR5  0   0.281  -0.5067   2.3499   2.2527
 LFS  HAP   H  HCH2  0   0.291  -3.3677   2.4700  -0.1018
 LFS  HAPA  H  HCH2  0   0.284  -2.8193   1.7834   1.4189
 LFS  HAY   H  HCH1  0   0.239   7.0228  -0.9684   0.7486
 LFS  HAZ   H  HCH1  0   0.283  -2.0451   0.8119  -1.3779
 LFS  NAR   N  NH1   0  -0.762   0.9088  -0.5744   0.5702
 LFS  HAF   H  HCR6  0   0.284  -6.1412  -1.2403  -2.1709
 LFS  FAD   F  F     0  -0.313  -6.9186  -2.5290  -0.0574
 LFS  HNAR  H  HNH1  0   0.413   0.5991  -0.7667   1.5112

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
 LFS  CAA  CAY   single    1.529  0.020  1.529
 LFS  CAB  CAY   single    1.528  0.020  1.528
 LFS  OAC  CAT   double    1.208  0.020  1.208
 LFS  FAD  CAU   single    1.342  0.020  1.342
 LFS  CAE  CAN   aromatic  1.364  0.020  1.364
 LFS  CAE  NAQ   aromatic  1.367  0.020  1.367
 LFS  CAF  CAJ   aromatic  1.388  0.020  1.388
 LFS  CAF  CAU   aromatic  1.380  0.020  1.380
 LFS  CAG  CAK   aromatic  1.386  0.020  1.386
 LFS  CAG  CAU   aromatic  1.382  0.020  1.382
 LFS  CAH  CAL   aromatic  1.387  0.020  1.387
 LFS  CAH  CAV   aromatic  1.391  0.020  1.391
 LFS  CAI  CAM   aromatic  1.386  0.020  1.386
 LFS  CAI  CAV   aromatic  1.394  0.020  1.394
 LFS  CAJ  CAX   aromatic  1.390  0.020  1.390
 LFS  CAK  CAX   aromatic  1.393  0.020  1.393
 LFS  CAL  CAW   aromatic  1.391  0.020  1.391
 LFS  CAM  CAW   aromatic  1.394  0.020  1.394
 LFS  CAN  NBA   aromatic  1.367  0.020  1.367
 LFS  CAO  NAQ   aromatic  1.307  0.020  1.307
 LFS  CAO  NBA   aromatic  1.353  0.020  1.353
 LFS  CAP  CAZ   single    1.528  0.020  1.528
 LFS  CAP  NBA   single    1.443  0.020  1.443
 LFS  NAR  CAT   single    1.354  0.020  1.354
 LFS  NAR  CAV   single    1.403  0.020  1.403
 LFS  OAS  CAT   single    1.343  0.020  1.343
 LFS  OAS  CAZ   single    1.424  0.020  1.424
 LFS  CAW  CAY   single    1.510  0.020  1.510
 LFS  CAX  CAZ   single    1.503  0.020  1.503
 LFS  CAA  HAA   single    0.970  0.020  1.090
 LFS  CAA  HAAA  single    0.970  0.020  1.090
 LFS  CAA  HAAB  single    0.970  0.020  1.090
 LFS  CAB  HAB   single    0.970  0.020  1.090
 LFS  CAB  HABA  single    0.970  0.020  1.090
 LFS  CAB  HABB  single    0.970  0.020  1.090
 LFS  CAE  HAE   single    0.930  0.020  1.080
 LFS  CAF  HAF   single    0.930  0.020  1.080
 LFS  CAG  HAG   single    0.930  0.020  1.080
 LFS  CAH  HAH   single    0.930  0.020  1.080
 LFS  CAI  HAI   single    0.930  0.020  1.080
 LFS  CAJ  HAJ   single    0.930  0.020  1.080
 LFS  CAK  HAK   single    0.930  0.020  1.080
 LFS  CAL  HAL   single    0.930  0.020  1.080
 LFS  CAM  HAM   single    0.930  0.020  1.080
 LFS  CAN  HAN   single    0.930  0.020  1.080
 LFS  CAO  HAO   single    0.930  0.020  1.080
 LFS  CAP  HAP   single    0.970  0.020  1.090
 LFS  CAP  HAPA  single    0.970  0.020  1.090
 LFS  NAR  HNAR  single    0.860  0.020  1.020
 LFS  CAY  HAY   single    0.970  0.020  1.090
 LFS  CAZ  HAZ   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
 LFS  HAAB  CAA  HAAA  107.80  3.000
 LFS  HAAB  CAA  HAA   107.65  3.000
 LFS  HAAA  CAA  HAA   107.98  3.000
 LFS  HAAB  CAA  CAY   111.19  3.000
 LFS  HAAA  CAA  CAY   111.41  3.000
 LFS  HAA   CAA  CAY   110.67  3.000
 LFS  HABB  CAB  HABA  107.96  3.000
 LFS  HABB  CAB  HAB   107.39  3.000
 LFS  HABA  CAB  HAB   107.86  3.000
 LFS  HABB  CAB  CAY   110.42  3.000
 LFS  HABA  CAB  CAY   111.49  3.000
 LFS  HAB   CAB  CAY   111.55  3.000
 LFS  HAE   CAE  NAQ   121.97  3.000
 LFS  HAE   CAE  CAN   127.76  3.000
 LFS  NAQ   CAE  CAN   110.27  3.000
 LFS  HAF   CAF  CAU   120.68  3.000
 LFS  HAF   CAF  CAJ   120.96  3.000
 LFS  CAU   CAF  CAJ   118.36  3.000
 LFS  HAG   CAG  CAU   120.47  3.000
 LFS  HAG   CAG  CAK   120.87  3.000
 LFS  CAU   CAG  CAK   118.67  3.000
 LFS  HAH   CAH  CAV   119.87  3.000
 LFS  HAH   CAH  CAL   119.73  3.000
 LFS  CAV   CAH  CAL   120.40  3.000
 LFS  HAI   CAI  CAV   120.81  3.000
 LFS  HAI   CAI  CAM   119.33  3.000
 LFS  CAV   CAI  CAM   119.86  3.000
 LFS  HAJ   CAJ  CAX   119.88  3.000
 LFS  HAJ   CAJ  CAF   119.05  3.000
 LFS  CAX   CAJ  CAF   121.07  3.000
 LFS  HAK   CAK  CAX   120.70  3.000
 LFS  HAK   CAK  CAG   118.57  3.000
 LFS  CAX   CAK  CAG   120.73  3.000
 LFS  HAL   CAL  CAW   119.55  3.000
 LFS  HAL   CAL  CAH   118.98  3.000
 LFS  CAW   CAL  CAH   121.47  3.000
 LFS  HAM   CAM  CAW   119.99  3.000
 LFS  HAM   CAM  CAI   118.09  3.000
 LFS  CAW   CAM  CAI   121.92  3.000
 LFS  HAN   CAN  NBA   122.22  3.000
 LFS  HAN   CAN  CAE   132.26  3.000
 LFS  NBA   CAN  CAE   105.52  3.000
 LFS  HAO   CAO  NBA   122.02  3.000
 LFS  HAO   CAO  NAQ   126.04  3.000
 LFS  NBA   CAO  NAQ   111.92  3.000
 LFS  HAPA  CAP  HAP   107.30  3.000
 LFS  HAPA  CAP  NBA   108.42  3.000
 LFS  HAP   CAP  NBA   109.31  3.000
 LFS  HAPA  CAP  CAZ   110.38  3.000
 LFS  HAP   CAP  CAZ   109.24  3.000
 LFS  NBA   CAP  CAZ   112.08  3.000
 LFS  CAO   NAQ  CAE   105.35  3.000
 LFS  CAZ   OAS  CAT   119.05  3.000
 LFS  OAS   CAT  NAR   109.10  3.000
 LFS  OAS   CAT  OAC   124.69  3.000
 LFS  NAR   CAT  OAC   126.20  3.000
 LFS  CAG   CAU  CAF   122.15  3.000
 LFS  CAG   CAU  FAD   118.83  3.000
 LFS  CAF   CAU  FAD   119.02  3.000
 LFS  NAR   CAV  CAI   122.94  3.000
 LFS  NAR   CAV  CAH   118.08  3.000
 LFS  CAI   CAV  CAH   118.94  3.000
 LFS  CAY   CAW  CAM   121.60  3.000
 LFS  CAY   CAW  CAL   120.97  3.000
 LFS  CAM   CAW  CAL   117.42  3.000
 LFS  CAZ   CAX  CAK   121.25  3.000
 LFS  CAZ   CAX  CAJ   119.69  3.000
 LFS  CAK   CAX  CAJ   119.02  3.000
 LFS  HAY   CAY  CAW   107.20  3.000
 LFS  HAY   CAY  CAB   107.54  3.000
 LFS  CAW   CAY  CAB   111.97  3.000
 LFS  HAY   CAY  CAA   107.77  3.000
 LFS  CAW   CAY  CAA   111.26  3.000
 LFS  CAB   CAY  CAA   110.87  3.000
 LFS  HAZ   CAZ  CAX   109.47  3.000
 LFS  HAZ   CAZ  OAS   110.04  3.000
 LFS  CAX   CAZ  OAS   109.16  3.000
 LFS  HAZ   CAZ  CAP   109.37  3.000
 LFS  CAX   CAZ  CAP   110.72  3.000
 LFS  OAS   CAZ  CAP   108.07  3.000
 LFS  CAP   NBA  CAO   126.25  3.000
 LFS  CAP   NBA  CAN   126.65  3.000
 LFS  CAO   NBA  CAN   106.93  3.000
 LFS  HNAR  NAR  CAV   116.48  3.000
 LFS  HNAR  NAR  CAT   116.92  3.000
 LFS  CAV   NAR  CAT   125.83  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
 LFS  CONST_01  CAO  NBA  CAN  CAE     0.00   0.0  0
 LFS  CONST_02  NBA  CAO  NAQ  CAE     0.00   0.0  0
 LFS  CONST_03  CAK  CAX  CAJ  CAF     0.00   0.0  0
 LFS  CONST_04  CAK  CAG  CAU  CAF     0.00   0.0  0
 LFS  CONST_05  CAJ  CAX  CAK  CAG     0.00   0.0  0
 LFS  CONST_06  CAJ  CAF  CAU  CAG     0.00   0.0  0
 LFS  CONST_07  CAM  CAW  CAL  CAH     0.00   0.0  0
 LFS  CONST_08  CAM  CAI  CAV  CAH     0.00   0.0  0
 LFS  CONST_09  CAL  CAW  CAM  CAI     0.00   0.0  0
 LFS  CONST_10  CAL  CAH  CAV  CAI     0.00   0.0  0
 LFS  CONST_11  CAO  NAQ  CAE  CAN     0.00   0.0  0
 LFS  CONST_12  NAQ  CAO  NBA  CAN     0.00   0.0  0
 LFS  CONST_13  NBA  CAN  CAE  NAQ     0.00   0.0  0
 LFS  CONST_14  CAX  CAJ  CAF  CAU     0.00   0.0  0
 LFS  CONST_15  CAX  CAK  CAG  CAU     0.00   0.0  0
 LFS  CONST_16  CAW  CAL  CAH  CAV     0.00   0.0  0
 LFS  CONST_17  CAW  CAM  CAI  CAV     0.00   0.0  0
 LFS  CONST_18  CAJ  CAF  CAU  FAD   180.00   0.0  0
 LFS  CONST_19  CAK  CAG  CAU  FAD   180.00   0.0  0
 LFS  CONST_20  CAP  NBA  CAN  CAE   180.00   0.0  0
 LFS  CONST_21  CAZ  CAX  CAJ  CAF   180.00   0.0  0
 LFS  CONST_22  CAZ  CAX  CAK  CAG   180.00   0.0  0
 LFS  CONST_23  CAY  CAW  CAL  CAH   180.00   0.0  0
 LFS  CONST_24  CAY  CAW  CAM  CAI   180.00   0.0  0
 LFS  CONST_25  NAR  CAV  CAH  CAL   180.00   0.0  0
 LFS  CONST_26  NAR  CAV  CAI  CAM   180.00   0.0  0
 LFS  CONST_27  NAQ  CAO  NBA  CAP   180.00   0.0  0
 LFS  CONST_28  HAO  CAO  NAQ  CAE   180.00   0.0  0
 LFS  CONST_29  HAG  CAG  CAU  CAF   180.00   0.0  0
 LFS  CONST_30  HAF  CAF  CAU  CAG   180.00   0.0  0
 LFS  CONST_31  HAI  CAI  CAV  CAH   180.00   0.0  0
 LFS  CONST_32  HAH  CAH  CAV  CAI   180.00   0.0  0
 LFS  CONST_33  HAK  CAK  CAX  CAJ   180.00   0.0  0
 LFS  CONST_34  HAJ  CAJ  CAX  CAK   180.00   0.0  0
 LFS  CONST_35  HAM  CAM  CAW  CAL   180.00   0.0  0
 LFS  CONST_36  HAL  CAL  CAW  CAM   180.00   0.0  0
 LFS  CONST_37  HAE  CAE  NAQ  CAO   180.00   0.0  0
 LFS  CONST_38  HAN  CAN  NBA  CAO   180.00   0.0  0
 LFS  CONST_42  CAV  NAR  CAT  OAC     0.00   0.0  0
 LFS  CONST_43  CAV  NAR  CAT  OAS   180.00   0.0  0
 LFS  Var_01    CAL  CAW  CAY  CAA   112.40  30.0  2
 LFS  Var_02    CAZ  CAP  NBA  CAN    81.00  30.0  2
 LFS  Var_03    HAA  CAA  CAY  CAW  -177.64  30.0  3
 LFS  Var_04    HAB  CAB  CAY  CAW   -66.16  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
 LFS  chir_01  CAZ  CAP  OAS  CAX  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
 LFS  plan-1  CAE   0.020
 LFS  plan-1  CAN   0.020
 LFS  plan-1  CAO   0.020
 LFS  plan-1  CAP   0.020
 LFS  plan-1  NAQ   0.020
 LFS  plan-1  NBA   0.020
 LFS  plan-1  HAE   0.020
 LFS  plan-1  HAN   0.020
 LFS  plan-1  HAO   0.020
 LFS  plan-2  CAF   0.020
 LFS  plan-2  CAG   0.020
 LFS  plan-2  CAJ   0.020
 LFS  plan-2  CAK   0.020
 LFS  plan-2  CAU   0.020
 LFS  plan-2  CAX   0.020
 LFS  plan-2  CAZ   0.020
 LFS  plan-2  HAG   0.020
 LFS  plan-2  HAJ   0.020
 LFS  plan-2  HAK   0.020
 LFS  plan-2  HAF   0.020
 LFS  plan-2  FAD   0.020
 LFS  plan-3  CAH   0.020
 LFS  plan-3  CAI   0.020
 LFS  plan-3  CAL   0.020
 LFS  plan-3  CAM   0.020
 LFS  plan-3  CAV   0.020
 LFS  plan-3  CAW   0.020
 LFS  plan-3  CAY   0.020
 LFS  plan-3  HAH   0.020
 LFS  plan-3  HAI   0.020
 LFS  plan-3  HAL   0.020
 LFS  plan-3  HAM   0.020
 LFS  plan-3  NAR   0.020
 LFS  plan-4  CAT   0.020
 LFS  plan-4  CAV   0.020
 LFS  plan-4  NAR   0.020
 LFS  plan-4  HNAR  0.020
 LFS  plan-5  OAC   0.020
 LFS  plan-5  OAS   0.020
 LFS  plan-5  CAT   0.020
 LFS  plan-5  NAR   0.020

