# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 20:30:42 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCCC1CCN(CC1)C(=O)c2ccccc2)\C=C\c3cccnc3
#
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
 DGB  DGB  (2E)-N-{4-[1-(benzenecarbonyl)piperidin-4-yl]butyl}-3-(pyridin-3-yl)prop-2-enamide  ligand  58  29  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGB
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
 DGB  OAA   O  O     0  -0.505   -4.5996  -1.2145   1.6760
 DGB  OAB   O  O     0  -0.493    6.9228   1.5272  -1.3770
 DGB  CAC   C  C1    0  -0.420   -5.9336   0.0038   0.1189
 DGB  CAD   C  C1    0  -0.237   -7.0857  -0.5746   0.4669
 DGB  CAE   C  CR16  0  -0.254    8.4024  -3.0553  -0.2747
 DGB  CAF   C  CR16  0  -0.244    8.2685  -2.2715   0.8639
 DGB  CAG   C  CR16  0  -0.247    7.8804  -2.6126  -1.4835
 DGB  CAH   C  CR16  0  -0.313  -10.7506  -0.8060  -0.2161
 DGB  CAI   C  CR16  0  -0.066  -10.8648   0.1841  -1.1787
 DGB  CAJ   C  CR16  0  -0.192   -9.5025  -1.0516   0.3303
 DGB  CAK   C  CR16  0  -0.260    7.6030  -1.0557   0.7976
 DGB  CAL   C  CR16  0  -0.273    7.2351  -1.3866  -1.5563
 DGB  CAM   C  CR16  0  -0.102   -8.6432   0.6682  -1.0716
 DGB  CAN   C  CH2   0  -0.475   -1.2337   0.8829   0.0666
 DGB  CAO   C  CH2   0  -0.427    0.1835   0.6748   0.5829
 DGB  CAP   C  CH2   0  -0.233   -2.2401   0.0087   0.7970
 DGB  CAQ   C  CH2   0  -0.401    1.2064   1.5285  -0.1580
 DGB  CAR   C  CH2   0  -0.416    3.5387   2.4738  -0.2738
 DGB  CAS   C  CH2   0  -0.418    3.2293   0.1214   0.4792
 DGB  CAT   C  CH2   0  -0.318    4.9403   2.4377   0.3180
 DGB  CAU   C  CH2   0  -0.314    4.6491   0.1367   1.0368
 DGB  NAV   N  N     0  -0.395   -9.8319   0.9107  -1.5980
 DGB  NAW   N  NH1   0  -0.667   -3.5789   0.2534   0.3040
 DGB  CAX   C  C     0   0.578   -4.6613  -0.3817   0.7771
 DGB  CAZ   C  CR6   0   0.053   -8.4041  -0.3080  -0.0990
 DGB  CBA   C  CR6   0  -0.069    7.0792  -0.6081  -0.4129
 DGB  CBB   C  CH1   0  -0.244    2.6030   1.5138   0.4589
 DGB  NBC   N  NT    0  -0.442    5.4800   1.0865   0.3118
 DGB  HAC   H  H     0   0.273   -5.8892   0.7619  -0.6551
 DGB  HAD   H  H     0   0.266   -7.0598  -1.3310   1.2453
 DGB  HAF   H  HCR6  0   0.261    8.6827  -2.6059   1.8060
 DGB  HAG   H  HCR6  0   0.261    7.9842  -3.2192  -2.3737
 DGB  HAH   H  HCR6  0   0.276  -11.6185  -1.3711   0.0941
 DGB  HAI   H  HCR6  0   0.270  -11.8257   0.4008  -1.6313
 DGB  HAJ   H  HCR6  0   0.276   -9.3769  -1.8182   1.0852
 DGB  HAK   H  HCR6  0   0.267    7.5041  -0.4511   1.6909
 DGB  HAL   H  HCR6  0   0.261    6.8434  -1.0407  -2.5044
 DGB  HAM   H  HCR6  0   0.263   -7.8298   1.2844  -1.4393
 DGB  HAN   H  HCH2  0   0.230   -1.5141   1.9350   0.1827
 DGB  HANA  H  HCH2  0   0.231   -1.2727   0.6633  -1.0054
 DGB  HAO   H  HCH2  0   0.217    0.2185   0.9149   1.6511
 DGB  HAOA  H  HCH2  0   0.223    0.4443  -0.3842   0.4981
 DGB  HAP   H  HCH2  0   0.232   -1.9820  -1.0463   0.6636
 DGB  HAPA  H  HCH2  0   0.232   -2.1961   0.2109   1.8711
 DGB  HAQ   H  HCH2  0   0.211    1.2693   1.2039  -1.2029
 DGB  HAQA  H  HCH2  0   0.219    0.8522   2.5650  -0.1830
 DGB  HAR   H  HCH2  0   0.236    3.1560   3.4961  -0.2182
 DGB  HARA  H  HCH2  0   0.221    3.5868   2.2063  -1.3350
 DGB  HAS   H  HCH2  0   0.219    3.2505  -0.2846  -0.5385
 DGB  HASA  H  HCH2  0   0.244    2.6375  -0.5676   1.0855
 DGB  HAT   H  HCH2  0   0.262    5.6134   3.1001  -0.2193
 DGB  HATA  H  HCH2  0   0.241    4.9066   2.7772   1.3587
 DGB  HAU   H  HCH2  0   0.240    4.6311   0.4213   2.0937
 DGB  HAUA  H  HCH2  0   0.272    5.0746  -0.8611   0.9815
 DGB  HNAW  H  HNH1  0   0.404   -3.6925   0.9221  -0.4407
 DGB  HBB   H  HCH1  0   0.214    2.5146   1.8596   1.4986
 DGB  CAY   C  C     0   0.514    6.4708   0.7543  -0.5398
 DGB  HAE   H  HCR6  0   0.261    8.9160  -4.0065  -0.2213

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
 DGB  OAA  CAX   double    1.227  0.020  1.227
 DGB  OAB  CAY   double    1.226  0.020  1.226
 DGB  CAC  CAD   double    1.335  0.020  1.335
 DGB  CAC  CAX   single    1.483  0.020  1.483
 DGB  CAD  CAZ   single    1.459  0.020  1.459
 DGB  CAE  CAF   aromatic  1.389  0.020  1.389
 DGB  CAE  CAG   aromatic  1.389  0.020  1.389
 DGB  CAF  CAK   aromatic  1.388  0.020  1.388
 DGB  CAG  CAL   aromatic  1.387  0.020  1.387
 DGB  CAH  CAI   aromatic  1.386  0.020  1.386
 DGB  CAH  CAJ   aromatic  1.384  0.020  1.384
 DGB  CAI  NAV   aromatic  1.331  0.020  1.331
 DGB  CAJ  CAZ   aromatic  1.394  0.020  1.394
 DGB  CAK  CBA   aromatic  1.393  0.020  1.393
 DGB  CAL  CBA   aromatic  1.392  0.020  1.392
 DGB  CAM  NAV   aromatic  1.322  0.020  1.322
 DGB  CAM  CAZ   aromatic  1.399  0.020  1.399
 DGB  CAN  CAO   single    1.523  0.020  1.523
 DGB  CAN  CAP   single    1.520  0.020  1.520
 DGB  CAO  CAQ   single    1.525  0.020  1.525
 DGB  CAP  NAW   single    1.448  0.020  1.448
 DGB  CAQ  CBB   single    1.527  0.020  1.527
 DGB  CAR  CAT   single    1.522  0.020  1.522
 DGB  CAR  CBB   single    1.528  0.020  1.528
 DGB  CAS  CAU   single    1.525  0.020  1.525
 DGB  CAS  CBB   single    1.527  0.020  1.527
 DGB  CAT  NBC   single    1.455  0.020  1.455
 DGB  CAU  NBC   single    1.455  0.020  1.455
 DGB  NAW  CAX   single    1.341  0.020  1.341
 DGB  CAY  CBA   single    1.497  0.020  1.497
 DGB  CAY  NBC   single    1.348  0.020  1.348
 DGB  CAC  HAC   single    0.930  0.020  1.080
 DGB  CAD  HAD   single    0.930  0.020  1.080
 DGB  CAE  HAE   single    0.930  0.020  1.080
 DGB  CAF  HAF   single    0.930  0.020  1.080
 DGB  CAG  HAG   single    0.930  0.020  1.080
 DGB  CAH  HAH   single    0.930  0.020  1.080
 DGB  CAI  HAI   single    0.930  0.020  1.080
 DGB  CAJ  HAJ   single    0.930  0.020  1.080
 DGB  CAK  HAK   single    0.930  0.020  1.080
 DGB  CAL  HAL   single    0.930  0.020  1.080
 DGB  CAM  HAM   single    0.930  0.020  1.080
 DGB  CAN  HAN   single    0.970  0.020  1.090
 DGB  CAN  HANA  single    0.970  0.020  1.090
 DGB  CAO  HAO   single    0.970  0.020  1.090
 DGB  CAO  HAOA  single    0.970  0.020  1.090
 DGB  CAP  HAP   single    0.970  0.020  1.090
 DGB  CAP  HAPA  single    0.970  0.020  1.090
 DGB  CAQ  HAQ   single    0.970  0.020  1.090
 DGB  CAQ  HAQA  single    0.970  0.020  1.090
 DGB  CAR  HAR   single    0.970  0.020  1.090
 DGB  CAR  HARA  single    0.970  0.020  1.090
 DGB  CAS  HAS   single    0.970  0.020  1.090
 DGB  CAS  HASA  single    0.970  0.020  1.090
 DGB  CAT  HAT   single    0.970  0.020  1.090
 DGB  CAT  HATA  single    0.970  0.020  1.090
 DGB  CAU  HAU   single    0.970  0.020  1.090
 DGB  CAU  HAUA  single    0.970  0.020  1.090
 DGB  NAW  HNAW  single    0.860  0.020  1.020
 DGB  CBB  HBB   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
 DGB  HAC   CAC  CAX  117.60  3.000
 DGB  HAC   CAC  CAD  121.61  3.000
 DGB  CAX   CAC  CAD  120.79  3.000
 DGB  HAD   CAD  CAZ  115.27  3.000
 DGB  HAD   CAD  CAC  117.91  3.000
 DGB  CAZ   CAD  CAC  126.82  3.000
 DGB  HAE   CAE  CAG  120.09  3.000
 DGB  HAE   CAE  CAF  120.09  3.000
 DGB  CAG   CAE  CAF  119.83  3.000
 DGB  HAF   CAF  CAK  119.73  3.000
 DGB  HAF   CAF  CAE  120.17  3.000
 DGB  CAK   CAF  CAE  120.10  3.000
 DGB  HAG   CAG  CAL  119.79  3.000
 DGB  HAG   CAG  CAE  120.07  3.000
 DGB  CAL   CAG  CAE  120.13  3.000
 DGB  HAH   CAH  CAJ  121.18  3.000
 DGB  HAH   CAH  CAI  120.45  3.000
 DGB  CAJ   CAH  CAI  118.38  3.000
 DGB  HAI   CAI  NAV  116.58  3.000
 DGB  HAI   CAI  CAH  120.39  3.000
 DGB  NAV   CAI  CAH  123.03  3.000
 DGB  HAJ   CAJ  CAZ  120.05  3.000
 DGB  HAJ   CAJ  CAH  120.35  3.000
 DGB  CAZ   CAJ  CAH  119.61  3.000
 DGB  HAK   CAK  CBA  120.20  3.000
 DGB  HAK   CAK  CAF  119.56  3.000
 DGB  CBA   CAK  CAF  120.23  3.000
 DGB  HAL   CAL  CBA  120.01  3.000
 DGB  HAL   CAL  CAG  119.77  3.000
 DGB  CBA   CAL  CAG  120.22  3.000
 DGB  HAM   CAM  CAZ  120.27  3.000
 DGB  HAM   CAM  NAV  115.78  3.000
 DGB  CAZ   CAM  NAV  123.95  3.000
 DGB  HANA  CAN  HAN  106.70  3.000
 DGB  HANA  CAN  CAP  109.36  3.000
 DGB  HAN   CAN  CAP  109.40  3.000
 DGB  HANA  CAN  CAO  109.74  3.000
 DGB  HAN   CAN  CAO  109.49  3.000
 DGB  CAP   CAN  CAO  112.01  3.000
 DGB  HAOA  CAO  HAO  106.26  3.000
 DGB  HAOA  CAO  CAQ  110.15  3.000
 DGB  HAO   CAO  CAQ  109.26  3.000
 DGB  HAOA  CAO  CAN  109.14  3.000
 DGB  HAO   CAO  CAN  109.30  3.000
 DGB  CAQ   CAO  CAN  112.53  3.000
 DGB  HAPA  CAP  HAP  106.77  3.000
 DGB  HAPA  CAP  NAW  109.90  3.000
 DGB  HAP   CAP  NAW  109.86  3.000
 DGB  HAPA  CAP  CAN  109.81  3.000
 DGB  HAP   CAP  CAN  109.85  3.000
 DGB  NAW   CAP  CAN  110.58  3.000
 DGB  HAQA  CAQ  HAQ  106.09  3.000
 DGB  HAQA  CAQ  CBB  108.30  3.000
 DGB  HAQ   CAQ  CBB  109.26  3.000
 DGB  HAQA  CAQ  CAO  108.90  3.000
 DGB  HAQ   CAQ  CAO  109.63  3.000
 DGB  CBB   CAQ  CAO  114.33  3.000
 DGB  HARA  CAR  HAR  107.04  3.000
 DGB  HARA  CAR  CBB  109.76  3.000
 DGB  HAR   CAR  CBB  110.42  3.000
 DGB  HARA  CAR  CAT  109.30  3.000
 DGB  HAR   CAR  CAT  108.96  3.000
 DGB  CBB   CAR  CAT  111.26  3.000
 DGB  HASA  CAS  HAS  107.00  3.000
 DGB  HASA  CAS  CBB  111.13  3.000
 DGB  HAS   CAS  CBB  109.47  3.000
 DGB  HASA  CAS  CAU  107.93  3.000
 DGB  HAS   CAS  CAU  108.97  3.000
 DGB  CBB   CAS  CAU  112.18  3.000
 DGB  HATA  CAT  HAT  107.46  3.000
 DGB  HATA  CAT  NBC  107.66  3.000
 DGB  HAT   CAT  NBC  109.53  3.000
 DGB  HATA  CAT  CAR  109.50  3.000
 DGB  HAT   CAT  CAR  111.34  3.000
 DGB  NBC   CAT  CAR  111.22  3.000
 DGB  HAUA  CAU  HAU  107.12  3.000
 DGB  HAUA  CAU  NBC  110.52  3.000
 DGB  HAU   CAU  NBC  108.71  3.000
 DGB  HAUA  CAU  CAS  109.68  3.000
 DGB  HAU   CAU  CAS  109.88  3.000
 DGB  NBC   CAU  CAS  110.84  3.000
 DGB  CAM   NAV  CAI  118.18  3.000
 DGB  HNAW  NAW  CAX  118.96  3.000
 DGB  HNAW  NAW  CAP  117.93  3.000
 DGB  CAX   NAW  CAP  123.11  3.000
 DGB  NAW   CAX  CAC  114.37  3.000
 DGB  NAW   CAX  OAA  122.64  3.000
 DGB  CAC   CAX  OAA  122.99  3.000
 DGB  CAM   CAZ  CAJ  116.86  3.000
 DGB  CAM   CAZ  CAD  123.48  3.000
 DGB  CAJ   CAZ  CAD  119.67  3.000
 DGB  CAY   CBA  CAL  118.99  3.000
 DGB  CAY   CBA  CAK  121.26  3.000
 DGB  CAL   CBA  CAK  119.47  3.000
 DGB  HBB   CBB  CAS  107.89  3.000
 DGB  HBB   CBB  CAR  107.77  3.000
 DGB  CAS   CBB  CAR  109.16  3.000
 DGB  HBB   CBB  CAQ  107.79  3.000
 DGB  CAS   CBB  CAQ  112.91  3.000
 DGB  CAR   CBB  CAQ  111.12  3.000
 DGB  CAY   NBC  CAU  125.00  3.000
 DGB  CAY   NBC  CAT  120.27  3.000
 DGB  CAU   NBC  CAT  113.09  3.000
 DGB  NBC   CAY  CBA  117.99  3.000
 DGB  NBC   CAY  OAB  123.17  3.000
 DGB  CBA   CAY  OAB  118.80  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
 DGB  CONST_01  CBA   CAK  CAF  CAE     0.00   0.0  0
 DGB  CONST_02  CBA   CAL  CAG  CAE     0.00   0.0  0
 DGB  CONST_03  CAL   CAG  CAE  CAF     0.00   0.0  0
 DGB  CONST_04  CAL   CBA  CAK  CAF     0.00   0.0  0
 DGB  CONST_05  CAK   CAF  CAE  CAG     0.00   0.0  0
 DGB  CONST_06  CAK   CBA  CAL  CAG     0.00   0.0  0
 DGB  CONST_07  CAM   NAV  CAI  CAH     0.00   0.0  0
 DGB  CONST_08  CAM   CAZ  CAJ  CAH     0.00   0.0  0
 DGB  CONST_09  CAZ   CAJ  CAH  CAI     0.00   0.0  0
 DGB  CONST_10  CAZ   CAM  NAV  CAI     0.00   0.0  0
 DGB  CONST_11  NAV   CAI  CAH  CAJ     0.00   0.0  0
 DGB  CONST_12  NAV   CAM  CAZ  CAJ     0.00   0.0  0
 DGB  CONST_13  CAH   CAJ  CAZ  CAD   180.00   0.0  0
 DGB  CONST_14  NAV   CAM  CAZ  CAD   180.00   0.0  0
 DGB  CONST_15  CAY   CBA  CAK  CAF   180.00   0.0  0
 DGB  CONST_16  CAY   CBA  CAL  CAG   180.00   0.0  0
 DGB  CONST_17  CBA   CAY  NBC  CAT   180.00   0.0  0
 DGB  CONST_19  HAK   CAK  CAF  CAE   180.00   0.0  0
 DGB  CONST_20  HAL   CAL  CAG  CAE   180.00   0.0  0
 DGB  CONST_21  HAG   CAG  CAE  CAF   180.00   0.0  0
 DGB  CONST_22  HAF   CAF  CAE  CAG   180.00   0.0  0
 DGB  CONST_23  HAJ   CAJ  CAH  CAI   180.00   0.0  0
 DGB  CONST_24  HAM   CAM  NAV  CAI   180.00   0.0  0
 DGB  CONST_25  HAI   CAI  CAH  CAJ   180.00   0.0  0
 DGB  CONST_26  HAE   CAE  CAF  CAK   180.00   0.0  0
 DGB  CONST_27  HAH   CAH  CAI  NAV   180.00   0.0  0
 DGB  CONST_28  CAT   NBC  CAY  OAB     0.00   0.0  0
 DGB  CONST_30  CAP   NAW  CAX  OAA     0.00   0.0  0
 DGB  CONST_31  CAP   NAW  CAX  CAC   180.00   0.0  0
 DGB  CONST_32  HNAW  NAW  CAX  OAA   180.00   0.0  0
 DGB  Var_01    CAU   NBC  CAT  CAR   -57.68  30.0  1
 DGB  Var_02    CAT   NBC  CAU  CAS    56.55  30.0  1
 DGB  Var_03    NBC   CAT  CAR  CBB    56.01  30.0  1
 DGB  Var_04    NBC   CAU  CAS  CBB   -54.55  30.0  1
 DGB  Var_05    NBC   CAY  CBA  CAK   -54.64  30.0  2
 DGB  Var_06    CAJ   CAZ  CAD  CAC   176.69  30.0  2
 DGB  Var_07    CAZ   CAD  CAC  CAX  -179.35   0.0  2
 DGB  Var_08    CBB   CAQ  CAO  CAN   171.24  30.0  3
 DGB  Var_09    CAD   CAC  CAX  OAA    -1.48  30.0  1
 DGB  Var_10    CAX   NAW  CAP  CAN  -179.82  30.0  3
 DGB  Var_11    NAW   CAP  CAN  CAO   178.67  30.0  3
 DGB  Var_12    CAQ   CAO  CAN  CAP   179.01  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
 DGB  chir_01  CBB  CAQ  CAR  CAS  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
 DGB  plan-1  CAE   0.020
 DGB  plan-1  CAF   0.020
 DGB  plan-1  CAG   0.020
 DGB  plan-1  CAK   0.020
 DGB  plan-1  CAL   0.020
 DGB  plan-1  CBA   0.020
 DGB  plan-1  HAF   0.020
 DGB  plan-1  HAG   0.020
 DGB  plan-1  HAK   0.020
 DGB  plan-1  HAL   0.020
 DGB  plan-1  CAY   0.020
 DGB  plan-1  HAE   0.020
 DGB  plan-2  CAD   0.020
 DGB  plan-2  CAH   0.020
 DGB  plan-2  CAI   0.020
 DGB  plan-2  CAJ   0.020
 DGB  plan-2  CAM   0.020
 DGB  plan-2  NAV   0.020
 DGB  plan-2  CAZ   0.020
 DGB  plan-2  HAH   0.020
 DGB  plan-2  HAI   0.020
 DGB  plan-2  HAJ   0.020
 DGB  plan-2  HAM   0.020
 DGB  plan-3  OAA   0.020
 DGB  plan-3  CAC   0.020
 DGB  plan-3  CAP   0.020
 DGB  plan-3  NAW   0.020
 DGB  plan-3  CAX   0.020
 DGB  plan-3  HNAW  0.020
 DGB  plan-4  OAB   0.020
 DGB  plan-4  CAT   0.020
 DGB  plan-4  CAU   0.020
 DGB  plan-4  CBA   0.020
 DGB  plan-4  NBC   0.020
 DGB  plan-4  CAY   0.020
 DGB  plan-5  CAC   0.020
 DGB  plan-5  CAD   0.020
 DGB  plan-5  CAX   0.020
 DGB  plan-5  CAZ   0.020
 DGB  plan-5  HAC   0.020
 DGB  plan-5  HAD   0.020

