# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:42:03 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: ~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCN1CCN(CC1)c2nccc3ccccc23)c4ccccc4
#
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
 DU5  DU5  ~{N}-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propyl]benzamide  ligand  54  28  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DU5
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
 DU5  CAJ  C  CR16  0  -0.309    7.9254  -0.1859  -0.0537
 DU5  CAE  C  CR16  0  -0.244    7.8234  -1.5124  -0.3771
 DU5  CAF  C  CR16  0  -0.259    6.5633  -2.0877  -0.6302
 DU5  CAK  C  CR16  0  -0.299    5.4242  -1.3352  -0.5148
 DU5  CAZ  C  CR66  0  -0.032    5.4976   0.0223  -0.1357
 DU5  CAY  C  CR66  0   0.202    6.7672   0.6162   0.0509
 DU5  CAL  C  CR16  0  -0.411    6.8266   2.0121   0.2812
 DU5  CAG  C  CR16  0  -0.075    5.6634   2.7197   0.2848
 DU5  NAT  N  N     0  -0.455    4.4401   2.1570   0.1737
 DU5  CAX  C  CR6   0   0.448    4.3420   0.8633   0.0127
 DU5  NBB  N  NT    0  -0.498    3.0785   0.2940  -0.0582
 DU5  CAS  C  CH2   0  -0.290    1.9687   1.1891  -0.3335
 DU5  CAQ  C  CH2   0  -0.293    0.7451   0.3782  -0.7209
 DU5  CAR  C  CH2   0  -0.332    2.7222  -0.6439   1.0051
 DU5  CAP  C  CH2   0  -0.280    1.4962  -1.4390   0.6094
 DU5  NBA  N  NT    0  -0.427    0.3810  -0.5569   0.3266
 DU5  CAO  C  CH2   0  -0.254   -0.8242  -1.3057   0.0241
 DU5  CAM  C  CH2   0  -0.498   -2.0886  -0.4617   0.1067
 DU5  CAN  C  CH2   0  -0.235   -3.3276  -1.3143  -0.1133
 DU5  NAU  N  NH1   0  -0.654   -4.5202  -0.4953  -0.0476
 DU5  CAV  C  C     0   0.529   -5.7564  -1.0156  -0.0434
 DU5  OAA  O  O     0  -0.494   -5.9667  -2.2213  -0.0889
 DU5  CAW  C  CR6   0  -0.033   -6.8834  -0.0340   0.0214
 DU5  CAH  C  CR16  0  -0.292   -6.7601   1.2052   0.6470
 DU5  CAC  C  CR16  0  -0.241   -7.8427   2.0715   0.7042
 DU5  CAB  C  CR16  0  -0.252   -9.0546   1.7106   0.1314
 DU5  CAD  C  CR16  0  -0.243   -9.1847   0.4746  -0.4898
 DU5  CAI  C  CR16  0  -0.270   -8.1081  -0.3976  -0.5347
 DU5  H1   H  HCR6  0   0.259    8.8951   0.2671   0.1104
 DU5  H2   H  HCR6  0   0.264    8.7151  -2.1195  -0.4631
 DU5  H3   H  HCR6  0   0.263    6.4978  -3.1257  -0.9282
 DU5  H4   H  HCR6  0   0.269    4.4641  -1.7779  -0.7434
 DU5  H5   H  HCR6  0   0.260    7.7787   2.5076   0.4192
 DU5  H6   H  HCR6  0   0.256    5.6745   3.7967   0.4060
 DU5  H7   H  HCH2  0   0.212    1.7329   1.8223   0.5321
 DU5  H8   H  HCH2  0   0.248    2.2307   1.8513  -1.1581
 DU5  H9   H  HCH2  0   0.243   -0.0746   1.0768  -0.8956
 DU5  H10  H  HCH2  0   0.195    0.9400  -0.1392  -1.6765
 DU5  H11  H  HCH2  0   0.263    3.5440  -1.3281   1.2085
 DU5  H12  H  HCH2  0   0.233    2.5148  -0.0970   1.9361
 DU5  H13  H  HCH2  0   0.196    1.7436  -2.0827  -0.2530
 DU5  H14  H  HCH2  0   0.242    1.2293  -2.0998   1.4372
 DU5  H16  H  HCH2  0   0.196   -0.7660  -1.7896  -0.9663
 DU5  H17  H  HCH2  0   0.233   -0.9015  -2.1143   0.7567
 DU5  H18  H  HCH2  0   0.238   -2.1356   0.0178   1.0881
 DU5  H19  H  HCH2  0   0.238   -2.0707   0.3370  -0.6406
 DU5  H20  H  HCH2  0   0.233   -3.2672  -1.8218  -1.0819
 DU5  H21  H  HCH2  0   0.238   -3.3860  -2.0939   0.6493
 DU5  H22  H  HNH1  0   0.406   -4.4087   0.4977  -0.1738
 DU5  H23  H  HCR6  0   0.259   -5.8309   1.4979   1.1200
 DU5  H24  H  HCR6  0   0.264   -7.7400   3.0261   1.2035
 DU5  H25  H  HCR6  0   0.264   -9.8978   2.3875   0.1749
 DU5  H26  H  HCR6  0   0.262  -10.1277   0.1883  -0.9368
 DU5  H27  H  HCR6  0   0.259   -8.2166  -1.3629  -1.0117

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
 DU5  OAA  CAV  double    1.225  0.020  1.225
 DU5  CAF  CAE  aromatic  1.408  0.020  1.408
 DU5  CAF  CAK  aromatic  1.370  0.020  1.370
 DU5  CAN  NAU  single    1.448  0.020  1.448
 DU5  CAN  CAM  single    1.520  0.020  1.520
 DU5  CAV  NAU  single    1.341  0.020  1.341
 DU5  CAV  CAW  single    1.496  0.020  1.496
 DU5  CAH  CAW  aromatic  1.394  0.020  1.394
 DU5  CAH  CAC  aromatic  1.388  0.020  1.388
 DU5  CAE  CAJ  aromatic  1.369  0.020  1.369
 DU5  CAP  CAR  single    1.514  0.020  1.514
 DU5  CAP  NBA  single    1.450  0.020  1.450
 DU5  CAK  CAZ  aromatic  1.411  0.020  1.411
 DU5  CAW  CAI  aromatic  1.393  0.020  1.393
 DU5  CAM  CAO  single    1.522  0.020  1.522
 DU5  CAC  CAB  aromatic  1.388  0.020  1.388
 DU5  CAR  NBB  single    1.462  0.020  1.462
 DU5  CAO  NBA  single    1.451  0.020  1.451
 DU5  NBA  CAQ  single    1.451  0.020  1.451
 DU5  CAI  CAD  aromatic  1.386  0.020  1.386
 DU5  CAJ  CAY  aromatic  1.413  0.020  1.413
 DU5  CAB  CAD  aromatic  1.389  0.020  1.389
 DU5  CAZ  CAY  aromatic  1.414  0.020  1.414
 DU5  CAZ  CAX  aromatic  1.437  0.020  1.437
 DU5  NBB  CAX  single    1.388  0.020  1.388
 DU5  NBB  CAS  single    1.452  0.020  1.452
 DU5  CAY  CAL  aromatic  1.416  0.020  1.416
 DU5  CAQ  CAS  single    1.518  0.020  1.518
 DU5  CAX  NAT  aromatic  1.307  0.020  1.307
 DU5  CAL  CAG  aromatic  1.362  0.020  1.362
 DU5  NAT  CAG  aromatic  1.351  0.020  1.351
 DU5  CAJ  H1   single    0.930  0.020  1.080
 DU5  CAE  H2   single    0.930  0.020  1.080
 DU5  CAF  H3   single    0.930  0.020  1.080
 DU5  CAK  H4   single    0.930  0.020  1.080
 DU5  CAL  H5   single    0.930  0.020  1.080
 DU5  CAG  H6   single    0.930  0.020  1.080
 DU5  CAS  H7   single    0.970  0.020  1.090
 DU5  CAS  H8   single    0.970  0.020  1.090
 DU5  CAQ  H9   single    0.970  0.020  1.090
 DU5  CAQ  H10  single    0.970  0.020  1.090
 DU5  CAR  H11  single    0.970  0.020  1.090
 DU5  CAR  H12  single    0.970  0.020  1.090
 DU5  CAP  H13  single    0.970  0.020  1.090
 DU5  CAP  H14  single    0.970  0.020  1.090
 DU5  CAO  H16  single    0.970  0.020  1.090
 DU5  CAO  H17  single    0.970  0.020  1.090
 DU5  CAM  H18  single    0.970  0.020  1.090
 DU5  CAM  H19  single    0.970  0.020  1.090
 DU5  CAN  H20  single    0.970  0.020  1.090
 DU5  CAN  H21  single    0.970  0.020  1.090
 DU5  NAU  H22  single    0.860  0.020  1.020
 DU5  CAH  H23  single    0.930  0.020  1.080
 DU5  CAC  H24  single    0.930  0.020  1.080
 DU5  CAB  H25  single    0.930  0.020  1.080
 DU5  CAD  H26  single    0.930  0.020  1.080
 DU5  CAI  H27  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
 DU5  H1   CAJ  CAY  119.04  3.000
 DU5  H1   CAJ  CAE  120.52  3.000
 DU5  CAY  CAJ  CAE  120.43  3.000
 DU5  H2   CAE  CAF  119.59  3.000
 DU5  H2   CAE  CAJ  120.06  3.000
 DU5  CAF  CAE  CAJ  120.33  3.000
 DU5  H3   CAF  CAK  119.98  3.000
 DU5  H3   CAF  CAE  119.72  3.000
 DU5  CAK  CAF  CAE  120.29  3.000
 DU5  H4   CAK  CAZ  119.77  3.000
 DU5  H4   CAK  CAF  119.69  3.000
 DU5  CAZ  CAK  CAF  120.51  3.000
 DU5  CAX  CAZ  CAY  117.56  3.000
 DU5  CAX  CAZ  CAK  123.29  3.000
 DU5  CAY  CAZ  CAK  119.08  3.000
 DU5  CAL  CAY  CAZ  118.24  3.000
 DU5  CAL  CAY  CAJ  122.50  3.000
 DU5  CAZ  CAY  CAJ  119.20  3.000
 DU5  H5   CAL  CAG  120.89  3.000
 DU5  H5   CAL  CAY  120.60  3.000
 DU5  CAG  CAL  CAY  118.48  3.000
 DU5  H6   CAG  NAT  115.62  3.000
 DU5  H6   CAG  CAL  120.53  3.000
 DU5  NAT  CAG  CAL  123.84  3.000
 DU5  CAX  NAT  CAG  119.35  3.000
 DU5  NBB  CAX  NAT  118.72  3.000
 DU5  NAT  CAX  CAZ  122.11  3.000
 DU5  NBB  CAX  CAZ  119.13  3.000
 DU5  CAR  NBB  CAS  110.31  3.000
 DU5  CAS  NBB  CAX  116.92  3.000
 DU5  CAR  NBB  CAX  116.61  3.000
 DU5  H8   CAS  H7   107.32  3.000
 DU5  H8   CAS  CAQ  108.99  3.000
 DU5  H7   CAS  CAQ  109.64  3.000
 DU5  H8   CAS  NBB  109.53  3.000
 DU5  H7   CAS  NBB  111.73  3.000
 DU5  CAQ  CAS  NBB  109.58  3.000
 DU5  H10  CAQ  H9   107.10  3.000
 DU5  H10  CAQ  NBA  111.55  3.000
 DU5  H9   CAQ  NBA  109.86  3.000
 DU5  H10  CAQ  CAS  109.21  3.000
 DU5  H9   CAQ  CAS  107.72  3.000
 DU5  NBA  CAQ  CAS  111.24  3.000
 DU5  H12  CAR  H11  107.27  3.000
 DU5  H12  CAR  CAP  109.26  3.000
 DU5  H11  CAR  CAP  109.28  3.000
 DU5  H12  CAR  NBB  110.04  3.000
 DU5  H11  CAR  NBB  110.81  3.000
 DU5  CAP  CAR  NBB  110.13  3.000
 DU5  H14  CAP  H13  107.10  3.000
 DU5  H14  CAP  NBA  109.14  3.000
 DU5  H13  CAP  NBA  112.01  3.000
 DU5  H14  CAP  CAR  108.51  3.000
 DU5  H13  CAP  CAR  109.20  3.000
 DU5  NBA  CAP  CAR  110.76  3.000
 DU5  CAO  NBA  CAP  111.45  3.000
 DU5  CAO  NBA  CAQ  113.00  3.000
 DU5  CAP  NBA  CAQ  109.88  3.000
 DU5  H17  CAO  H16  106.29  3.000
 DU5  H17  CAO  CAM  108.35  3.000
 DU5  H16  CAO  CAM  109.60  3.000
 DU5  H17  CAO  NBA  107.49  3.000
 DU5  H16  CAO  NBA  111.69  3.000
 DU5  CAM  CAO  NBA  113.11  3.000
 DU5  H19  CAM  H18  107.08  3.000
 DU5  H19  CAM  CAN  108.90  3.000
 DU5  H18  CAM  CAN  109.93  3.000
 DU5  H19  CAM  CAO  110.74  3.000
 DU5  H18  CAM  CAO  109.12  3.000
 DU5  CAN  CAM  CAO  110.98  3.000
 DU5  H21  CAN  H20  106.84  3.000
 DU5  H21  CAN  NAU  109.14  3.000
 DU5  H20  CAN  NAU  110.34  3.000
 DU5  H21  CAN  CAM  110.05  3.000
 DU5  H20  CAN  CAM  110.06  3.000
 DU5  NAU  CAN  CAM  110.33  3.000
 DU5  H22  NAU  CAV  119.01  3.000
 DU5  H22  NAU  CAN  117.43  3.000
 DU5  CAV  NAU  CAN  122.67  3.000
 DU5  CAW  CAV  OAA  121.22  3.000
 DU5  CAW  CAV  NAU  116.10  3.000
 DU5  OAA  CAV  NAU  122.68  3.000
 DU5  CAI  CAW  CAH  119.27  3.000
 DU5  CAI  CAW  CAV  118.28  3.000
 DU5  CAH  CAW  CAV  122.43  3.000
 DU5  H23  CAH  CAC  118.86  3.000
 DU5  H23  CAH  CAW  120.82  3.000
 DU5  CAC  CAH  CAW  120.30  3.000
 DU5  H24  CAC  CAB  120.18  3.000
 DU5  H24  CAC  CAH  119.71  3.000
 DU5  CAB  CAC  CAH  120.12  3.000
 DU5  H25  CAB  CAD  120.10  3.000
 DU5  H25  CAB  CAC  120.07  3.000
 DU5  CAD  CAB  CAC  119.83  3.000
 DU5  H26  CAD  CAI  119.80  3.000
 DU5  H26  CAD  CAB  120.10  3.000
 DU5  CAI  CAD  CAB  120.10  3.000
 DU5  H27  CAI  CAD  119.84  3.000
 DU5  H27  CAI  CAW  119.79  3.000
 DU5  CAD  CAI  CAW  120.37  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
 DU5  CONST_01  CAK  CAF  CAE  CAJ     0.00   0.0  0
 DU5  CONST_02  CAK  CAZ  CAY  CAJ     0.00   0.0  0
 DU5  CONST_03  CAX  CAZ  CAY  CAJ   180.00   0.0  0
 DU5  CONST_04  CAG  CAL  CAY  CAJ   180.00   0.0  0
 DU5  CONST_05  CAZ  CAK  CAF  CAE     0.00   0.0  0
 DU5  CONST_06  CAZ  CAY  CAJ  CAE     0.00   0.0  0
 DU5  CONST_07  CAL  CAY  CAJ  CAE   180.00   0.0  0
 DU5  CONST_08  CAY  CAJ  CAE  CAF     0.00   0.0  0
 DU5  CONST_09  CAY  CAZ  CAK  CAF     0.00   0.0  0
 DU5  CONST_10  CAX  CAZ  CAK  CAF   180.00   0.0  0
 DU5  CONST_11  CAL  CAY  CAZ  CAK   180.00   0.0  0
 DU5  CONST_12  NAT  CAX  CAZ  CAK   180.00   0.0  0
 DU5  CONST_13  CAG  CAL  CAY  CAZ     0.00   0.0  0
 DU5  CONST_14  CAG  NAT  CAX  CAZ     0.00   0.0  0
 DU5  CONST_15  NAT  CAX  CAZ  CAY     0.00   0.0  0
 DU5  CONST_16  NAT  CAG  CAL  CAY     0.00   0.0  0
 DU5  CONST_17  CAX  CAZ  CAY  CAL     0.00   0.0  0
 DU5  CONST_18  CAX  NAT  CAG  CAL     0.00   0.0  0
 DU5  CONST_19  CAB  CAC  CAH  CAW     0.00   0.0  0
 DU5  CONST_20  CAB  CAD  CAI  CAW     0.00   0.0  0
 DU5  CONST_21  CAD  CAI  CAW  CAH     0.00   0.0  0
 DU5  CONST_22  CAD  CAB  CAC  CAH     0.00   0.0  0
 DU5  CONST_23  CAI  CAW  CAH  CAC     0.00   0.0  0
 DU5  CONST_24  CAI  CAD  CAB  CAC     0.00   0.0  0
 DU5  CONST_25  NBB  CAX  CAZ  CAK     0.00   0.0  0
 DU5  CONST_26  NBB  CAX  CAZ  CAY   180.00   0.0  0
 DU5  CONST_27  NBB  CAX  NAT  CAG   180.00   0.0  0
 DU5  CONST_28  CAC  CAH  CAW  CAV   180.00   0.0  0
 DU5  CONST_29  CAD  CAI  CAW  CAV   180.00   0.0  0
 DU5  CONST_30  H3   CAF  CAE  CAJ   180.00   0.0  0
 DU5  CONST_31  H5   CAL  CAY  CAJ     0.00   0.0  0
 DU5  CONST_32  H4   CAK  CAF  CAE   180.00   0.0  0
 DU5  CONST_33  H1   CAJ  CAE  CAF   180.00   0.0  0
 DU5  CONST_34  H2   CAE  CAF  CAK   180.00   0.0  0
 DU5  CONST_35  H6   CAG  CAL  CAY   180.00   0.0  0
 DU5  CONST_36  H24  CAC  CAH  CAW   180.00   0.0  0
 DU5  CONST_37  H26  CAD  CAI  CAW   180.00   0.0  0
 DU5  CONST_38  H27  CAI  CAW  CAH   180.00   0.0  0
 DU5  CONST_39  H25  CAB  CAC  CAH   180.00   0.0  0
 DU5  CONST_40  H23  CAH  CAC  CAB   180.00   0.0  0
 DU5  CONST_41  CAW  CAV  NAU  CAN   180.00   0.0  0
 DU5  CONST_42  H22  NAU  CAV  CAW     0.00   0.0  0
 DU5  CONST_43  OAA  CAV  NAU  CAN     0.00   0.0  0
 DU5  Var_01    CAR  NBB  CAX  CAZ    65.61  30.0  2
 DU5  Var_02    CAP  CAR  NBB  CAX  -165.32  30.0  1
 DU5  Var_03    CAQ  CAS  NBB  CAX   165.77  30.0  1
 DU5  Var_04    NBA  CAP  CAR  NBB   -57.89  30.0  1
 DU5  Var_05    NBA  CAQ  CAS  NBB    58.12  30.0  1
 DU5  Var_06    CAP  NBA  CAQ  CAS   -57.73  30.0  1
 DU5  Var_07    CAR  CAP  NBA  CAQ    57.42  30.0  1
 DU5  Var_08    CAM  CAO  NBA  CAQ   -71.90  30.0  1
 DU5  Var_09    CAH  CAW  CAV  NAU   -29.31  30.0  2
 DU5  Var_10    CAN  CAM  CAO  NBA  -175.65  30.0  2
 DU5  Var_11    NAU  CAN  CAM  CAO  -179.32  30.0  1
 DU5  Var_12    CAV  NAU  CAN  CAM  -171.58  30.0  3

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
 DU5  plan-1  CAV  0.020
 DU5  plan-1  CAW  0.020
 DU5  plan-1  CAH  0.020
 DU5  plan-1  CAC  0.020
 DU5  plan-1  CAB  0.020
 DU5  plan-1  CAD  0.020
 DU5  plan-1  CAI  0.020
 DU5  plan-1  H23  0.020
 DU5  plan-1  H24  0.020
 DU5  plan-1  H25  0.020
 DU5  plan-1  H26  0.020
 DU5  plan-1  H27  0.020
 DU5  plan-2  CAJ  0.020
 DU5  plan-2  CAE  0.020
 DU5  plan-2  CAF  0.020
 DU5  plan-2  CAK  0.020
 DU5  plan-2  CAZ  0.020
 DU5  plan-2  CAY  0.020
 DU5  plan-2  CAL  0.020
 DU5  plan-2  CAG  0.020
 DU5  plan-2  NAT  0.020
 DU5  plan-2  CAX  0.020
 DU5  plan-2  NBB  0.020
 DU5  plan-2  H1   0.020
 DU5  plan-2  H2   0.020
 DU5  plan-2  H3   0.020
 DU5  plan-2  H4   0.020
 DU5  plan-2  H5   0.020
 DU5  plan-2  H6   0.020
 DU5  plan-3  CAN  0.020
 DU5  plan-3  NAU  0.020
 DU5  plan-3  CAV  0.020
 DU5  plan-3  OAA  0.020
 DU5  plan-3  CAW  0.020
 DU5  plan-3  H22  0.020

