# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:47:56 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: (16S,19E)-sarpagan-17-al
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C1\CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@@H]3C=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
 EVS  EVS  '(16S,19E)-sarpagan-17-al '  ligand  42  22  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EVS
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
 EVS  CAA   C  CH3   0  -0.713   5.4391   0.4937   1.0619
 EVS  CAE   C  C1    0  -0.327   4.7057  -0.2589  -0.0025
 EVS  CAP   C  C     0   0.166   3.3955  -0.4744  -0.0817
 EVS  CAK   C  CH2   0  -0.358   2.7460  -1.2489  -1.2119
 EVS  NAY   N  NT    0  -0.400   1.3174  -0.9624  -1.2632
 EVS  CAX   C  CH1   0  -0.136   1.1102   0.4843  -1.2967
 EVS  CAL   C  CH2   0  -0.507  -0.3287   0.7831  -1.7000
 EVS  CAR   C  CR5   0  -0.025  -1.2261  -0.0008  -0.8091
 EVS  CAU   C  CR56  0   0.043  -2.6069   0.1460  -0.4674
 EVS  CAJ   C  CR16  0  -0.378  -3.6203   1.0285  -0.8538
 EVS  CAH   C  CR16  0  -0.270  -4.8789   0.8862  -0.2992
 EVS  CAG   C  CR16  0  -0.286  -5.1481  -0.1260   0.6352
 EVS  CAI   C  CR16  0  -0.316  -4.1663  -1.0159   1.0332
 EVS  CAT   C  CR56  0   0.329  -2.8996  -0.8674   0.4749
 EVS  NAN   N  NR15  0  -0.746  -1.7546  -1.5892   0.6763
 EVS  CAS   C  CR5   0   0.315  -0.7535  -1.0583  -0.0876
 EVS  CAW   C  CH1   0  -0.173   0.6563  -1.5423  -0.0913
 EVS  CAM   C  CH2   0  -0.475   1.4177  -1.1417   1.2018
 EVS  CAV   C  CH1   0  -0.352   2.3361   0.0388   0.8550
 EVS  CAZ   C  CH1   0  -0.349   1.5566   1.1224   0.0768
 EVS  CAF   C  C1    0   0.195   0.4434   1.7135   0.9008
 EVS  OAC   O  O     0  -0.391   0.0263   2.8378   0.7468
 EVS  HAA   H  HCH3  0   0.238   5.7600   1.4738   0.6999
 EVS  HAAA  H  HCH3  0   0.237   4.8409   0.6545   1.9576
 EVS  HAAB  H  HCH3  0   0.237   6.3442  -0.0388   1.3581
 EVS  HAE   H  H     0   0.225   5.3263  -0.6661  -0.7981
 EVS  HAK   H  HCH2  0   0.260   3.1951  -0.9939  -2.1750
 EVS  HAKA  H  HCH2  0   0.256   2.8737  -2.3283  -1.0806
 EVS  HAX   H  HCH1  0   0.268   1.7739   0.8800  -2.0681
 EVS  HAL   H  HCH2  0   0.244  -0.5296   1.8555  -1.6416
 EVS  HALA  H  HCH2  0   0.255  -0.4614   0.5059  -2.7502
 EVS  HAJ   H  HCR6  0   0.239  -3.4253   1.8115  -1.5765
 EVS  HAH   H  HCR6  0   0.245  -5.6722   1.5635  -0.5885
 EVS  HAG   H  HCR6  0   0.248  -6.1429  -0.2120   1.0531
 EVS  HAI   H  HCR6  0   0.257  -4.3755  -1.7974   1.7530
 EVS  HNAN  H  HNR5  0   0.406  -1.6505  -2.3379   1.3412
 EVS  HAW   H  HCH1  0   0.278   0.6656  -2.6312  -0.2020
 EVS  HAM   H  HCH2  0   0.259   0.7297  -0.8979   2.0131
 EVS  HAMA  H  HCH2  0   0.262   2.0246  -1.9734   1.5635
 EVS  HAV   H  HCH1  0   0.267   2.7653   0.4615   1.7648
 EVS  HAZ   H  HCH1  0   0.286   2.2339   1.9483  -0.1554
 EVS  HAF   H  H     0   0.190   0.0314   1.0813   1.7055

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
 EVS  CAA  CAE   single    1.496  0.020  1.496
 EVS  CAE  CAP   double    1.330  0.020  1.330
 EVS  CAP  CAK   single    1.516  0.020  1.516
 EVS  CAP  CAV   single    1.504  0.020  1.504
 EVS  CAK  NAY   single    1.458  0.020  1.458
 EVS  NAY  CAX   single    1.462  0.020  1.462
 EVS  NAY  CAW   single    1.465  0.020  1.465
 EVS  CAX  CAL   single    1.524  0.020  1.524
 EVS  CAX  CAZ   single    1.579  0.020  1.579
 EVS  CAL  CAR   single    1.488  0.020  1.488
 EVS  CAR  CAU   aromatic  1.430  0.020  1.430
 EVS  CAR  CAS   aromatic  1.365  0.020  1.365
 EVS  CAU  CAJ   aromatic  1.398  0.020  1.398
 EVS  CAU  CAT   aromatic  1.415  0.020  1.415
 EVS  CAJ  CAH   aromatic  1.383  0.020  1.383
 EVS  CAH  CAG   aromatic  1.404  0.020  1.404
 EVS  CAG  CAI   aromatic  1.384  0.020  1.384
 EVS  CAI  CAT   aromatic  1.392  0.020  1.392
 EVS  CAT  NAN   aromatic  1.368  0.020  1.368
 EVS  NAN  CAS   aromatic  1.367  0.020  1.367
 EVS  CAS  CAW   single    1.491  0.020  1.491
 EVS  CAW  CAM   single    1.553  0.020  1.553
 EVS  CAM  CAV   single    1.535  0.020  1.535
 EVS  CAV  CAZ   single    1.545  0.020  1.545
 EVS  CAZ  CAF   single    1.506  0.020  1.506
 EVS  CAF  OAC   double    1.209  0.020  1.209
 EVS  CAA  HAA   single    0.970  0.020  1.090
 EVS  CAA  HAAA  single    0.970  0.020  1.090
 EVS  CAA  HAAB  single    0.970  0.020  1.090
 EVS  CAE  HAE   single    0.930  0.020  1.080
 EVS  CAK  HAK   single    0.970  0.020  1.090
 EVS  CAK  HAKA  single    0.970  0.020  1.090
 EVS  CAX  HAX   single    0.970  0.020  1.090
 EVS  CAL  HAL   single    0.970  0.020  1.090
 EVS  CAL  HALA  single    0.970  0.020  1.090
 EVS  CAJ  HAJ   single    0.930  0.020  1.080
 EVS  CAH  HAH   single    0.930  0.020  1.080
 EVS  CAG  HAG   single    0.930  0.020  1.080
 EVS  CAI  HAI   single    0.930  0.020  1.080
 EVS  NAN  HNAN  single    0.860  0.020  1.020
 EVS  CAW  HAW   single    0.970  0.020  1.090
 EVS  CAM  HAM   single    0.970  0.020  1.090
 EVS  CAM  HAMA  single    0.970  0.020  1.090
 EVS  CAV  HAV   single    0.970  0.020  1.090
 EVS  CAZ  HAZ   single    0.970  0.020  1.090
 EVS  CAF  HAF   single    0.930  0.020  1.080

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
 EVS  HAAB  CAA  HAAA  107.72  3.000
 EVS  HAAB  CAA  HAA   106.50  3.000
 EVS  HAAA  CAA  HAA   107.54  3.000
 EVS  HAAB  CAA  CAE   110.75  3.000
 EVS  HAAA  CAA  CAE   112.97  3.000
 EVS  HAA   CAA  CAE   111.07  3.000
 EVS  HAE   CAE  CAP   117.23  3.000
 EVS  HAE   CAE  CAA   115.40  3.000
 EVS  CAP   CAE  CAA   127.36  3.000
 EVS  CAV   CAP  CAK   109.68  3.000
 EVS  CAV   CAP  CAE   126.96  3.000
 EVS  CAK   CAP  CAE   123.30  3.000
 EVS  HAKA  CAK  HAK   106.73  3.000
 EVS  HAKA  CAK  NAY   108.19  3.000
 EVS  HAK   CAK  NAY   109.02  3.000
 EVS  HAKA  CAK  CAP   111.36  3.000
 EVS  HAK   CAK  CAP   111.21  3.000
 EVS  NAY   CAK  CAP   110.22  3.000
 EVS  CAW   NAY  CAX   110.25  3.000
 EVS  CAW   NAY  CAK   109.65  3.000
 EVS  CAX   NAY  CAK   109.52  3.000
 EVS  HAX   CAX  CAZ   107.23  3.000
 EVS  HAX   CAX  CAL   108.42  3.000
 EVS  CAZ   CAX  CAL   114.70  3.000
 EVS  HAX   CAX  NAY   106.78  3.000
 EVS  CAZ   CAX  NAY   109.87  3.000
 EVS  CAL   CAX  NAY   109.51  3.000
 EVS  HALA  CAL  HAL   106.12  3.000
 EVS  HALA  CAL  CAR   111.60  3.000
 EVS  HAL   CAL  CAR   111.98  3.000
 EVS  HALA  CAL  CAX   108.59  3.000
 EVS  HAL   CAL  CAX   110.61  3.000
 EVS  CAR   CAL  CAX   107.92  3.000
 EVS  CAS   CAR  CAU   106.72  3.000
 EVS  CAS   CAR  CAL   121.06  3.000
 EVS  CAU   CAR  CAL   132.17  3.000
 EVS  CAT   CAU  CAJ   119.10  3.000
 EVS  CAT   CAU  CAR   106.58  3.000
 EVS  CAJ   CAU  CAR   134.32  3.000
 EVS  HAJ   CAJ  CAH   120.39  3.000
 EVS  HAJ   CAJ  CAU   120.67  3.000
 EVS  CAH   CAJ  CAU   118.94  3.000
 EVS  HAH   CAH  CAG   119.25  3.000
 EVS  HAH   CAH  CAJ   119.70  3.000
 EVS  CAG   CAH  CAJ   121.05  3.000
 EVS  HAG   CAG  CAI   119.34  3.000
 EVS  HAG   CAG  CAH   119.38  3.000
 EVS  CAI   CAG  CAH   121.28  3.000
 EVS  HAI   CAI  CAT   121.28  3.000
 EVS  HAI   CAI  CAG   121.22  3.000
 EVS  CAT   CAI  CAG   117.50  3.000
 EVS  NAN   CAT  CAI   130.25  3.000
 EVS  NAN   CAT  CAU   107.62  3.000
 EVS  CAI   CAT  CAU   122.13  3.000
 EVS  HNAN  NAN  CAS   125.62  3.000
 EVS  HNAN  NAN  CAT   125.16  3.000
 EVS  CAS   NAN  CAT   109.02  3.000
 EVS  CAW   CAS  NAN   124.62  3.000
 EVS  CAW   CAS  CAR   125.30  3.000
 EVS  NAN   CAS  CAR   110.05  3.000
 EVS  HAW   CAW  CAM   109.67  3.000
 EVS  HAW   CAW  CAS   109.35  3.000
 EVS  CAM   CAW  CAS   112.20  3.000
 EVS  HAW   CAW  NAY   108.00  3.000
 EVS  CAM   CAW  NAY   110.04  3.000
 EVS  CAS   CAW  NAY   107.47  3.000
 EVS  HAMA  CAM  HAM   105.93  3.000
 EVS  HAMA  CAM  CAV   109.16  3.000
 EVS  HAM   CAM  CAV   111.91  3.000
 EVS  HAMA  CAM  CAW   110.61  3.000
 EVS  HAM   CAM  CAW   111.56  3.000
 EVS  CAV   CAM  CAW   107.67  3.000
 EVS  HAV   CAV  CAZ   110.29  3.000
 EVS  HAV   CAV  CAM   110.17  3.000
 EVS  CAZ   CAV  CAM   110.56  3.000
 EVS  HAV   CAV  CAP   111.98  3.000
 EVS  CAZ   CAV  CAP   106.31  3.000
 EVS  CAM   CAV  CAP   107.43  3.000
 EVS  HAZ   CAZ  CAF   106.13  3.000
 EVS  HAZ   CAZ  CAV   108.92  3.000
 EVS  CAF   CAZ  CAV   111.88  3.000
 EVS  HAZ   CAZ  CAX   107.20  3.000
 EVS  CAF   CAZ  CAX   115.19  3.000
 EVS  CAV   CAZ  CAX   107.30  3.000
 EVS  HAF   CAF  OAC   119.80  3.000
 EVS  HAF   CAF  CAZ   116.77  3.000
 EVS  OAC   CAF  CAZ   123.39  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
 EVS  CONST_01  CAH   CAJ  CAU  CAR   180.00   0.0  0
 EVS  CONST_02  CAI   CAT  CAU  CAR   180.00   0.0  0
 EVS  CONST_03  NAN   CAT  CAU  CAR     0.00   0.0  0
 EVS  CONST_04  CAT   NAN  CAS  CAR     0.00   0.0  0
 EVS  CONST_05  NAN   CAS  CAR  CAU     0.00   0.0  0
 EVS  CONST_06  CAG   CAH  CAJ  CAU     0.00   0.0  0
 EVS  CONST_07  CAG   CAI  CAT  CAU     0.00   0.0  0
 EVS  CONST_08  CAS   NAN  CAT  CAU     0.00   0.0  0
 EVS  CONST_09  CAS   CAR  CAU  CAJ   180.00   0.0  0
 EVS  CONST_10  CAI   CAT  CAU  CAJ     0.00   0.0  0
 EVS  CONST_11  NAN   CAT  CAU  CAJ   180.00   0.0  0
 EVS  CONST_12  CAI   CAG  CAH  CAJ     0.00   0.0  0
 EVS  CONST_13  CAT   CAU  CAJ  CAH     0.00   0.0  0
 EVS  CONST_14  CAT   CAI  CAG  CAH     0.00   0.0  0
 EVS  CONST_15  NAN   CAT  CAI  CAG   180.00   0.0  0
 EVS  CONST_16  CAS   NAN  CAT  CAI   180.00   0.0  0
 EVS  CONST_17  CAS   CAR  CAU  CAT     0.00   0.0  0
 EVS  CONST_18  HAJ   CAJ  CAU  CAR     0.00   0.0  0
 EVS  CONST_19  HNAN  NAN  CAS  CAR   180.00   0.0  0
 EVS  CONST_20  HAH   CAH  CAJ  CAU   180.00   0.0  0
 EVS  CONST_21  HAI   CAI  CAT  CAU   180.00   0.0  0
 EVS  CONST_22  HAG   CAG  CAH  CAJ   180.00   0.0  0
 EVS  Var_01    CAX   NAY  CAK  CAP    52.11  30.0  3
 EVS  Var_02    CAV   CAP  CAK  NAY    15.48  30.0  3
 EVS  Var_03    CAU   CAR  CAL  CAX   159.85  30.0  1
 EVS  Var_04    CAK   CAP  CAE  CAA   179.68  30.0  2
 EVS  Var_05    HAA   CAA  CAE  CAP  -105.37  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
 EVS  chir_01  CAX  NAY  CAL  CAZ  negativ
 EVS  chir_02  CAW  NAY  CAM  CAS  negativ
 EVS  chir_03  CAV  CAP  CAM  CAZ  positiv
 EVS  chir_04  CAZ  CAX  CAV  CAF  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
 EVS  plan-1  CAZ   0.020
 EVS  plan-1  CAF   0.020
 EVS  plan-1  OAC   0.020
 EVS  plan-1  HAF   0.020
 EVS  plan-2  CAL   0.020
 EVS  plan-2  CAR   0.020
 EVS  plan-2  CAU   0.020
 EVS  plan-2  CAJ   0.020
 EVS  plan-2  CAH   0.020
 EVS  plan-2  CAG   0.020
 EVS  plan-2  CAI   0.020
 EVS  plan-2  CAT   0.020
 EVS  plan-2  NAN   0.020
 EVS  plan-2  CAS   0.020
 EVS  plan-2  CAW   0.020
 EVS  plan-2  HAJ   0.020
 EVS  plan-2  HAH   0.020
 EVS  plan-2  HAG   0.020
 EVS  plan-2  HAI   0.020
 EVS  plan-2  HNAN  0.020

