# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:37:34 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: (1S)-1-(4-chlorophenyl)-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(Cl)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
 LFT  LFT  '(1S)-1-(4-chlorophenyl)-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_LFT
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
 LFT  CAA   C   CH3   0  -0.642   7.1402  -2.8483  -0.5591
 LFT  CAB   C   CH3   0  -0.645   7.3914  -0.4461  -1.2705
 LFT  OAC   O   O     0  -0.479   0.5467   0.3234  -1.4138
 LFT  CAE   C   CR15  0  -0.214   0.8909   4.0654  -0.3464
 LFT  CAF   C   CR16  0  -0.194  -5.2767  -0.7120  -1.2353
 LFT  CAG   C   CR16  0  -0.195  -4.7848  -1.2873   1.0574
 LFT  CAH   C   CR16  0  -0.305   3.4443  -0.6534   1.3915
 LFT  CAI   C   CR16  0  -0.277   3.0704  -1.1550  -0.9245
 LFT  CAJ   C   CR16  0  -0.309  -4.0635  -0.0439  -1.3144
 LFT  CAK   C   CR16  0  -0.299  -3.5796  -0.6097   0.9641
 LFT  CAL   C   CR16  0  -0.327   4.8045  -0.8533   1.2112
 LFT  CAM   C   CR16  0  -0.311   4.4345  -1.3380  -1.0891
 LFT  CAN   C   CR15  0  -0.101  -0.3437   3.6293  -0.7295
 LFT  CAO   C   CR15  0   0.091   0.1513   2.8987   1.2702
 LFT  CAP   C   CH2   0  -0.319  -2.0471   2.1454   0.3671
 LFT  NAQ   N   N     0  -0.450   1.1891   3.6038   0.9053
 LFT  OAS   O   O2    0  -0.495  -0.8827   0.0591   0.3169
 LFT  CAT   C   C     0   0.745   0.3140  -0.0379  -0.2856
 LFT  CAU   C   CR6   0  -0.050  -5.6247  -1.3301  -0.0457
 LFT  CAV   C   CR6   0   0.334   2.5642  -0.7971   0.3236
 LFT  CAW   C   CR6   0   0.165   5.3304  -1.1888  -0.0319
 LFT  CAX   C   CR6   0   0.126  -3.2058   0.0152  -0.2226
 LFT  CAY   C   CH1   0  -0.327   6.8150  -1.3932  -0.2183
 LFT  CAZ   C   CH1   0  -0.060  -1.9214   0.7887  -0.3272
 LFT  NBA   N   NR5   0  -0.402  -0.8118   2.8885   0.3202
 LFT  HAA   H   HCH3  0   0.228   8.2184  -2.9900  -0.6505
 LFT  HAAA  H   HCH3  0   0.230   6.7750  -3.5290   0.2108
 LFT  HAAB  H   HCH3  0   0.219   6.6865  -3.1428  -1.5075
 LFT  HAB   H   HCH3  0   0.218   6.9998  -0.6668  -2.2655
 LFT  HABA  H   HCH3  0   0.231   7.1578   0.5945  -1.0425
 LFT  HABB  H   HCH3  0   0.230   8.4773  -0.5445  -1.3178
 LFT  HAE   H   HCR5  0   0.251   1.5735   4.6892  -0.9027
 LFT  HAG   H   HCR6  0   0.283  -5.0649  -1.7764   1.9804
 LFT  HAH   H   HCR6  0   0.265   3.0667  -0.3762   2.3684
 LFT  HAI   H   HCR6  0   0.265   2.4111  -1.3026  -1.7666
 LFT  HAJ   H   HCR6  0   0.269  -3.7855   0.4318  -2.2472
 LFT  HAK   H   HCR6  0   0.270  -2.9322  -0.5824   1.8313
 LFT  HAL   H   HCR6  0   0.251   5.4698  -0.7334   2.0583
 LFT  HAM   H   HCR6  0   0.248   4.7976  -1.6157  -2.0716
 LFT  HAN   H   HCR5  0   0.290  -0.9180   3.7800  -1.6285
 LFT  HAO   H   HCR5  0   0.281   0.0293   2.3884   2.2144
 LFT  HAP   H   HCH2  0   0.293  -2.8351   2.7241  -0.1145
 LFT  HAPA  H   HCH2  0   0.285  -2.3318   2.0122   1.4118
 LFT  HAY   H   HCH1  0   0.239   7.2965  -1.1580   0.7362
 LFT  HAZ   H   HCH1  0   0.284  -1.6750   0.9438  -1.3796
 LFT  NAR   N   NH1   0  -0.761   1.1938  -0.6153   0.5665
 LFT  HAF   H   HCR6  0   0.284  -5.9338  -0.7545  -2.0929
 LFT  CLD   CL  CL    0  -0.124  -7.1332  -2.1747   0.0662
 LFT  HNAR  H   HNH1  0   0.413   0.8826  -0.7548   1.5164

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
 LFT  CAA  CAY   single    1.529  0.020  1.529
 LFT  CAB  CAY   single    1.529  0.020  1.529
 LFT  OAC  CAT   double    1.207  0.020  1.207
 LFT  CLD  CAU   single    1.733  0.020  1.733
 LFT  CAE  CAN   aromatic  1.364  0.020  1.364
 LFT  CAE  NAQ   aromatic  1.367  0.020  1.367
 LFT  CAF  CAJ   aromatic  1.387  0.020  1.387
 LFT  CAF  CAU   aromatic  1.385  0.020  1.385
 LFT  CAG  CAK   aromatic  1.386  0.020  1.386
 LFT  CAG  CAU   aromatic  1.387  0.020  1.387
 LFT  CAH  CAL   aromatic  1.387  0.020  1.387
 LFT  CAH  CAV   aromatic  1.391  0.020  1.391
 LFT  CAI  CAM   aromatic  1.386  0.020  1.386
 LFT  CAI  CAV   aromatic  1.394  0.020  1.394
 LFT  CAJ  CAX   aromatic  1.390  0.020  1.390
 LFT  CAK  CAX   aromatic  1.392  0.020  1.392
 LFT  CAL  CAW   aromatic  1.391  0.020  1.391
 LFT  CAM  CAW   aromatic  1.394  0.020  1.394
 LFT  CAN  NBA   aromatic  1.367  0.020  1.367
 LFT  CAO  NAQ   aromatic  1.307  0.020  1.307
 LFT  CAO  NBA   aromatic  1.353  0.020  1.353
 LFT  CAP  CAZ   single    1.529  0.020  1.529
 LFT  CAP  NBA   single    1.442  0.020  1.442
 LFT  NAR  CAT   single    1.354  0.020  1.354
 LFT  NAR  CAV   single    1.404  0.020  1.404
 LFT  OAS  CAT   single    1.343  0.020  1.343
 LFT  OAS  CAZ   single    1.423  0.020  1.423
 LFT  CAW  CAY   single    1.510  0.020  1.510
 LFT  CAX  CAZ   single    1.503  0.020  1.503
 LFT  CAA  HAA   single    0.970  0.020  1.090
 LFT  CAA  HAAA  single    0.970  0.020  1.090
 LFT  CAA  HAAB  single    0.970  0.020  1.090
 LFT  CAB  HAB   single    0.970  0.020  1.090
 LFT  CAB  HABA  single    0.970  0.020  1.090
 LFT  CAB  HABB  single    0.970  0.020  1.090
 LFT  CAE  HAE   single    0.930  0.020  1.080
 LFT  CAF  HAF   single    0.930  0.020  1.080
 LFT  CAG  HAG   single    0.930  0.020  1.080
 LFT  CAH  HAH   single    0.930  0.020  1.080
 LFT  CAI  HAI   single    0.930  0.020  1.080
 LFT  CAJ  HAJ   single    0.930  0.020  1.080
 LFT  CAK  HAK   single    0.930  0.020  1.080
 LFT  CAL  HAL   single    0.930  0.020  1.080
 LFT  CAM  HAM   single    0.930  0.020  1.080
 LFT  CAN  HAN   single    0.930  0.020  1.080
 LFT  CAO  HAO   single    0.930  0.020  1.080
 LFT  CAP  HAP   single    0.970  0.020  1.090
 LFT  CAP  HAPA  single    0.970  0.020  1.090
 LFT  NAR  HNAR  single    0.860  0.020  1.020
 LFT  CAY  HAY   single    0.970  0.020  1.090
 LFT  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
 LFT  HAAB  CAA  HAAA  107.80  3.000
 LFT  HAAB  CAA  HAA   107.63  3.000
 LFT  HAAA  CAA  HAA   107.99  3.000
 LFT  HAAB  CAA  CAY   111.22  3.000
 LFT  HAAA  CAA  CAY   111.43  3.000
 LFT  HAA   CAA  CAY   110.62  3.000
 LFT  HABB  CAB  HABA  107.95  3.000
 LFT  HABB  CAB  HAB   107.41  3.000
 LFT  HABA  CAB  HAB   107.85  3.000
 LFT  HABB  CAB  CAY   110.44  3.000
 LFT  HABA  CAB  CAY   111.50  3.000
 LFT  HAB   CAB  CAY   111.52  3.000
 LFT  HAE   CAE  NAQ   121.96  3.000
 LFT  HAE   CAE  CAN   127.77  3.000
 LFT  NAQ   CAE  CAN   110.28  3.000
 LFT  HAF   CAF  CAU   120.73  3.000
 LFT  HAF   CAF  CAJ   120.34  3.000
 LFT  CAU   CAF  CAJ   118.93  3.000
 LFT  HAG   CAG  CAU   120.53  3.000
 LFT  HAG   CAG  CAK   120.25  3.000
 LFT  CAU   CAG  CAK   119.22  3.000
 LFT  HAH   CAH  CAV   119.87  3.000
 LFT  HAH   CAH  CAL   119.73  3.000
 LFT  CAV   CAH  CAL   120.39  3.000
 LFT  HAI   CAI  CAV   120.79  3.000
 LFT  HAI   CAI  CAM   119.36  3.000
 LFT  CAV   CAI  CAM   119.85  3.000
 LFT  HAJ   CAJ  CAX   119.97  3.000
 LFT  HAJ   CAJ  CAF   119.01  3.000
 LFT  CAX   CAJ  CAF   121.02  3.000
 LFT  HAK   CAK  CAX   120.73  3.000
 LFT  HAK   CAK  CAG   118.58  3.000
 LFT  CAX   CAK  CAG   120.69  3.000
 LFT  HAL   CAL  CAW   119.55  3.000
 LFT  HAL   CAL  CAH   118.99  3.000
 LFT  CAW   CAL  CAH   121.46  3.000
 LFT  HAM   CAM  CAW   119.98  3.000
 LFT  HAM   CAM  CAI   118.12  3.000
 LFT  CAW   CAM  CAI   121.90  3.000
 LFT  HAN   CAN  NBA   122.26  3.000
 LFT  HAN   CAN  CAE   132.22  3.000
 LFT  NBA   CAN  CAE   105.51  3.000
 LFT  HAO   CAO  NBA   121.99  3.000
 LFT  HAO   CAO  NAQ   126.07  3.000
 LFT  NBA   CAO  NAQ   111.92  3.000
 LFT  HAPA  CAP  HAP   107.41  3.000
 LFT  HAPA  CAP  NBA   108.51  3.000
 LFT  HAP   CAP  NBA   109.35  3.000
 LFT  HAPA  CAP  CAZ   110.36  3.000
 LFT  HAP   CAP  CAZ   109.26  3.000
 LFT  NBA   CAP  CAZ   111.83  3.000
 LFT  CAO   NAQ  CAE   105.35  3.000
 LFT  CAZ   OAS  CAT   118.96  3.000
 LFT  OAS   CAT  NAR   109.11  3.000
 LFT  OAS   CAT  OAC   124.70  3.000
 LFT  NAR   CAT  OAC   126.19  3.000
 LFT  CAG   CAU  CAF   121.14  3.000
 LFT  CAG   CAU  CLD   119.40  3.000
 LFT  CAF   CAU  CLD   119.46  3.000
 LFT  NAR   CAV  CAI   122.88  3.000
 LFT  NAR   CAV  CAH   118.13  3.000
 LFT  CAI   CAV  CAH   118.96  3.000
 LFT  CAY   CAW  CAM   121.59  3.000
 LFT  CAY   CAW  CAL   120.97  3.000
 LFT  CAM   CAW  CAL   117.43  3.000
 LFT  CAZ   CAX  CAK   121.32  3.000
 LFT  CAZ   CAX  CAJ   119.64  3.000
 LFT  CAK   CAX  CAJ   119.00  3.000
 LFT  HAY   CAY  CAW   107.20  3.000
 LFT  HAY   CAY  CAB   107.53  3.000
 LFT  CAW   CAY  CAB   111.83  3.000
 LFT  HAY   CAY  CAA   107.77  3.000
 LFT  CAW   CAY  CAA   111.42  3.000
 LFT  CAB   CAY  CAA   110.85  3.000
 LFT  HAZ   CAZ  CAX   109.46  3.000
 LFT  HAZ   CAZ  OAS   110.13  3.000
 LFT  CAX   CAZ  OAS   109.17  3.000
 LFT  HAZ   CAZ  CAP   109.28  3.000
 LFT  CAX   CAZ  CAP   110.78  3.000
 LFT  OAS   CAZ  CAP   108.01  3.000
 LFT  CAP   NBA  CAO   126.21  3.000
 LFT  CAP   NBA  CAN   126.67  3.000
 LFT  CAO   NBA  CAN   106.93  3.000
 LFT  HNAR  NAR  CAV   116.49  3.000
 LFT  HNAR  NAR  CAT   116.80  3.000
 LFT  CAV   NAR  CAT   125.50  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
 LFT  CONST_01  CAO  NBA  CAN  CAE     0.00   0.0  0
 LFT  CONST_02  NBA  CAO  NAQ  CAE     0.00   0.0  0
 LFT  CONST_03  CAK  CAX  CAJ  CAF     0.00   0.0  0
 LFT  CONST_04  CAK  CAG  CAU  CAF     0.00   0.0  0
 LFT  CONST_05  CAJ  CAX  CAK  CAG     0.00   0.0  0
 LFT  CONST_06  CAJ  CAF  CAU  CAG     0.00   0.0  0
 LFT  CONST_07  CAM  CAW  CAL  CAH     0.00   0.0  0
 LFT  CONST_08  CAM  CAI  CAV  CAH     0.00   0.0  0
 LFT  CONST_09  CAL  CAW  CAM  CAI     0.00   0.0  0
 LFT  CONST_10  CAL  CAH  CAV  CAI     0.00   0.0  0
 LFT  CONST_11  CAO  NAQ  CAE  CAN     0.00   0.0  0
 LFT  CONST_12  NAQ  CAO  NBA  CAN     0.00   0.0  0
 LFT  CONST_13  NBA  CAN  CAE  NAQ     0.00   0.0  0
 LFT  CONST_14  CAX  CAJ  CAF  CAU     0.00   0.0  0
 LFT  CONST_15  CAX  CAK  CAG  CAU     0.00   0.0  0
 LFT  CONST_16  CAW  CAL  CAH  CAV     0.00   0.0  0
 LFT  CONST_17  CAW  CAM  CAI  CAV     0.00   0.0  0
 LFT  CONST_18  CAJ  CAF  CAU  CLD   180.00   0.0  0
 LFT  CONST_19  CAK  CAG  CAU  CLD   180.00   0.0  0
 LFT  CONST_20  CAP  NBA  CAN  CAE   180.00   0.0  0
 LFT  CONST_21  CAZ  CAX  CAJ  CAF   180.00   0.0  0
 LFT  CONST_22  CAZ  CAX  CAK  CAG   180.00   0.0  0
 LFT  CONST_23  CAY  CAW  CAL  CAH   180.00   0.0  0
 LFT  CONST_24  CAY  CAW  CAM  CAI   180.00   0.0  0
 LFT  CONST_25  NAR  CAV  CAH  CAL   180.00   0.0  0
 LFT  CONST_26  NAR  CAV  CAI  CAM   180.00   0.0  0
 LFT  CONST_27  NAQ  CAO  NBA  CAP   180.00   0.0  0
 LFT  CONST_28  HAO  CAO  NAQ  CAE   180.00   0.0  0
 LFT  CONST_29  HAG  CAG  CAU  CAF   180.00   0.0  0
 LFT  CONST_30  HAF  CAF  CAU  CAG   180.00   0.0  0
 LFT  CONST_31  HAI  CAI  CAV  CAH   180.00   0.0  0
 LFT  CONST_32  HAH  CAH  CAV  CAI   180.00   0.0  0
 LFT  CONST_33  HAK  CAK  CAX  CAJ   180.00   0.0  0
 LFT  CONST_34  HAJ  CAJ  CAX  CAK   180.00   0.0  0
 LFT  CONST_35  HAM  CAM  CAW  CAL   180.00   0.0  0
 LFT  CONST_36  HAL  CAL  CAW  CAM   180.00   0.0  0
 LFT  CONST_37  HAE  CAE  NAQ  CAO   180.00   0.0  0
 LFT  CONST_38  HAN  CAN  NBA  CAO   180.00   0.0  0
 LFT  CONST_42  CAV  NAR  CAT  OAC     0.00   0.0  0
 LFT  CONST_43  CAV  NAR  CAT  OAS   180.00   0.0  0
 LFT  Var_01    CAL  CAW  CAY  CAA   113.72  30.0  2
 LFT  Var_02    CAZ  CAP  NBA  CAN    80.87  30.0  2
 LFT  Var_03    HAA  CAA  CAY  CAW  -177.67  30.0  3
 LFT  Var_04    HAB  CAB  CAY  CAW   -66.15  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
 LFT  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
 LFT  plan-1  CAE   0.020
 LFT  plan-1  CAN   0.020
 LFT  plan-1  CAO   0.020
 LFT  plan-1  CAP   0.020
 LFT  plan-1  NAQ   0.020
 LFT  plan-1  NBA   0.020
 LFT  plan-1  HAE   0.020
 LFT  plan-1  HAN   0.020
 LFT  plan-1  HAO   0.020
 LFT  plan-2  CAF   0.020
 LFT  plan-2  CAG   0.020
 LFT  plan-2  CAJ   0.020
 LFT  plan-2  CAK   0.020
 LFT  plan-2  CAU   0.020
 LFT  plan-2  CAX   0.020
 LFT  plan-2  CAZ   0.020
 LFT  plan-2  HAG   0.020
 LFT  plan-2  HAJ   0.020
 LFT  plan-2  HAK   0.020
 LFT  plan-2  HAF   0.020
 LFT  plan-2  CLD   0.020
 LFT  plan-3  CAH   0.020
 LFT  plan-3  CAI   0.020
 LFT  plan-3  CAL   0.020
 LFT  plan-3  CAM   0.020
 LFT  plan-3  CAV   0.020
 LFT  plan-3  CAW   0.020
 LFT  plan-3  CAY   0.020
 LFT  plan-3  HAH   0.020
 LFT  plan-3  HAI   0.020
 LFT  plan-3  HAL   0.020
 LFT  plan-3  HAM   0.020
 LFT  plan-3  NAR   0.020
 LFT  plan-4  CAT   0.020
 LFT  plan-4  CAV   0.020
 LFT  plan-4  NAR   0.020
 LFT  plan-4  HNAR  0.020
 LFT  plan-5  OAC   0.020
 LFT  plan-5  OAS   0.020
 LFT  plan-5  CAT   0.020
 LFT  plan-5  NAR   0.020

