# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 23:45:30 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCCC(\C)=C/CNCCNC1C2CC3CC(C2)CC1C3
#
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
 RWZ  RWZ  N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine  ligand  62  24  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RWZ
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
 RWZ  CAA   C  CH3   0  -0.737   2.4645   2.2113   0.2174
 RWZ  CAB   C  CH3   0  -0.705   4.2245   4.0222   0.2624
 RWZ  CAC   C  CH3   0  -0.719   6.1886  -2.7843   0.4238
 RWZ  CAD   C  C1    0  -0.259   4.8712   1.6771   0.6990
 RWZ  CAE   C  C1    0  -0.306   3.9475  -2.6687  -0.6224
 RWZ  CAF   C  CH2   0  -0.493   4.7243   0.1952   0.8469
 RWZ  CAG   C  CH2   0  -0.317   2.7545  -2.0154  -1.2543
 RWZ  CAH   C  CH2   0  -0.279   0.5986  -1.0010  -0.8486
 RWZ  CAI   C  CH2   0  -0.288  -0.4289  -0.6444   0.2131
 RWZ  CAJ   C  CH2   0  -0.505   5.2596  -0.5593  -0.3831
 RWZ  CAK   C  C     0  -0.420  -6.1115   0.2092  -0.2927
 RWZ  CAL   C  C     0  -0.412  -4.0832   1.2222  -1.3496
 RWZ  CAM   C  C     0  -0.421  -4.6424   1.7380   1.0294
 RWZ  CAN   C  C     0  -0.408  -4.1301  -1.2168  -0.8295
 RWZ  CAO   C  C     0  -0.421  -4.6914  -0.6972   1.5512
 RWZ  NAP   N  NH1   0  -0.583   1.7601  -1.6350  -0.2592
 RWZ  NAQ   N  NH1   0  -0.608  -1.5139   0.1188  -0.3677
 RWZ  CAR   C  C     0   0.086   3.9105   2.5617   0.4156
 RWZ  CAS   C  C     0   0.131   5.0653  -2.0450  -0.2405
 RWZ  CAT   C  C     0  -0.246  -4.9715  -0.0226  -1.2886
 RWZ  CAU   C  C     0  -0.241  -5.5332   0.4964   1.0957
 RWZ  CAV   C  CR16  0  -0.282  -3.5002   1.5028   0.0379
 RWZ  CAW   C  CR16  0  -0.255  -3.5503  -0.9350   0.5580
 RWZ  CAX   C  CH1   0  -0.010  -2.6542   0.3135   0.5127
 RWZ  HAA   H  HCH3  0   0.231   1.8326   2.7662   0.9159
 RWZ  HAAA  H  HCH3  0   0.232   2.1355   2.4945  -0.7862
 RWZ  HAAB  H  HCH3  0   0.256   2.2545   1.1513   0.3462
 RWZ  HAB   H  HCH3  0   0.229   3.6533   4.6240   0.9742
 RWZ  HABA  H  HCH3  0   0.235   5.2823   4.2334   0.4176
 RWZ  HABB  H  HCH3  0   0.229   3.9503   4.3798  -0.7339
 RWZ  HAC   H  HCH3  0   0.237   7.0891  -2.7640  -0.1956
 RWZ  HACA  H  HCH3  0   0.234   6.4579  -2.3165   1.3743
 RWZ  HACB  H  HCH3  0   0.236   5.9369  -3.8261   0.6210
 RWZ  HAD   H  H     0   0.219   5.8869   2.0537   0.8013
 RWZ  HAE   H  H     0   0.225   3.8648  -3.7368  -0.4361
 RWZ  HAF   H  HCH2  0   0.229   5.2723  -0.1362   1.7350
 RWZ  HAFA  H  HCH2  0   0.249   3.6848  -0.0979   0.9965
 RWZ  HAG   H  HCH2  0   0.222   3.0517  -1.1066  -1.7834
 RWZ  HAGA  H  HCH2  0   0.202   2.3348  -2.6887  -2.0182
 RWZ  HAH   H  HCH2  0   0.196   0.1107  -1.6167  -1.6206
 RWZ  HAHA  H  HCH2  0   0.210   0.9346  -0.0864  -1.3507
 RWZ  HAI   H  HCH2  0   0.222  -0.8317  -1.5687   0.6377
 RWZ  HAIA  H  HCH2  0   0.193   0.0713  -0.1186   1.0415
 RWZ  HAJ   H  HCH2  0   0.239   4.7468  -0.1776  -1.2677
 RWZ  HAJA  H  HCH2  0   0.235   6.3214  -0.3323  -0.5194
 RWZ  HAKA  H  H     0   0.218  -6.7575  -0.6739  -0.2535
 RWZ  HAL   H  H     0   0.224  -3.2826   1.0791  -2.0797
 RWZ  HALA  H  H     0   0.216  -4.6636   2.0872  -1.6868
 RWZ  HAM   H  H     0   0.222  -5.2269   2.6101   0.7197
 RWZ  HAMA  H  H     0   0.221  -4.2403   1.9680   2.0217
 RWZ  HAN   H  H     0   0.213  -4.7464  -2.1221  -0.7970
 RWZ  HANA  H  H     0   0.224  -3.3233  -1.4068  -1.5414
 RWZ  HAO   H  H     0   0.220  -4.2899  -0.5172   2.5543
 RWZ  HAOA  H  H     0   0.220  -5.3151  -1.5944   1.6205
 RWZ  HNAP  H  HNH1  0   0.336   1.4657  -2.4677   0.2396
 RWZ  HNAQ  H  HNH1  0   0.334  -1.1548   1.0257  -0.6439
 RWZ  HAT   H  H     0   0.217  -5.3878  -0.2255  -2.2803
 RWZ  HAU   H  H     0   0.219  -6.3465   0.6642   1.8085
 RWZ  HAV   H  HCR6  0   0.222  -2.8650   2.3959   0.0008
 RWZ  HAW   H  HCR6  0   0.222  -2.9659  -1.7975   0.8935
 RWZ  HAX   H  HCH1  0   0.193  -2.3181   0.5318   1.5435
 RWZ  HAK   H  H     0   0.217  -6.7383   1.0447  -0.6213

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
 RWZ  CAA  CAR   single  1.501  0.020  1.501
 RWZ  CAA  HAA   single  0.970  0.020  1.090
 RWZ  CAA  HAAA  single  0.970  0.020  1.090
 RWZ  CAA  HAAB  single  0.970  0.020  1.090
 RWZ  CAR  CAB   single  1.502  0.020  1.502
 RWZ  CAB  HAB   single  0.970  0.020  1.090
 RWZ  CAB  HABA  single  0.970  0.020  1.090
 RWZ  CAB  HABB  single  0.970  0.020  1.090
 RWZ  CAC  CAS   single  1.500  0.020  1.500
 RWZ  CAC  HAC   single  0.970  0.020  1.090
 RWZ  CAC  HACA  single  0.970  0.020  1.090
 RWZ  CAC  HACB  single  0.970  0.020  1.090
 RWZ  CAD  CAF   single  1.497  0.020  1.497
 RWZ  CAD  CAR   double  1.336  0.020  1.336
 RWZ  CAD  HAD   single  0.930  0.020  1.080
 RWZ  CAE  CAG   single  1.500  0.020  1.500
 RWZ  CAE  CAS   double  1.336  0.020  1.336
 RWZ  CAE  HAE   single  0.930  0.020  1.080
 RWZ  CAJ  CAF   single  1.539  0.020  1.539
 RWZ  CAF  HAF   single  0.970  0.020  1.090
 RWZ  CAF  HAFA  single  0.970  0.020  1.090
 RWZ  CAG  NAP   single  1.457  0.020  1.457
 RWZ  CAG  HAG   single  0.970  0.020  1.090
 RWZ  CAG  HAGA  single  0.970  0.020  1.090
 RWZ  CAH  NAP   single  1.449  0.020  1.449
 RWZ  CAH  CAI   single  1.520  0.020  1.520
 RWZ  CAH  HAH   single  0.970  0.020  1.090
 RWZ  CAH  HAHA  single  0.970  0.020  1.090
 RWZ  NAQ  CAI   single  1.448  0.020  1.448
 RWZ  CAI  HAI   single  0.970  0.020  1.090
 RWZ  CAI  HAIA  single  0.970  0.020  1.090
 RWZ  CAS  CAJ   single  1.505  0.020  1.505
 RWZ  CAJ  HAJ   single  0.970  0.020  1.090
 RWZ  CAJ  HAJA  single  0.970  0.020  1.090
 RWZ  CAU  CAK   single  1.531  0.020  1.531
 RWZ  CAT  CAK   single  1.531  0.020  1.531
 RWZ  CAK  HAK   single  0.970  0.020  1.090
 RWZ  CAK  HAKA  single  0.970  0.020  1.090
 RWZ  CAV  CAL   single  1.531  0.020  1.531
 RWZ  CAL  CAT   single  1.530  0.020  1.530
 RWZ  CAL  HAL   single  0.970  0.020  1.090
 RWZ  CAL  HALA  single  0.970  0.020  1.090
 RWZ  CAV  CAM   single  1.531  0.020  1.531
 RWZ  CAM  CAU   single  1.530  0.020  1.530
 RWZ  CAM  HAM   single  0.970  0.020  1.090
 RWZ  CAM  HAMA  single  0.970  0.020  1.090
 RWZ  CAW  CAN   single  1.530  0.020  1.530
 RWZ  CAT  CAN   single  1.531  0.020  1.531
 RWZ  CAN  HAN   single  0.970  0.020  1.090
 RWZ  CAN  HANA  single  0.970  0.020  1.090
 RWZ  CAW  CAO   single  1.531  0.020  1.531
 RWZ  CAU  CAO   single  1.530  0.020  1.530
 RWZ  CAO  HAO   single  0.970  0.020  1.090
 RWZ  CAO  HAOA  single  0.970  0.020  1.090
 RWZ  NAP  HNAP  single  0.890  0.020  1.040
 RWZ  NAQ  CAX   single  1.454  0.020  1.454
 RWZ  NAQ  HNAQ  single  0.890  0.020  1.040
 RWZ  CAT  HAT   single  0.970  0.020  1.090
 RWZ  CAU  HAU   single  0.970  0.020  1.090
 RWZ  CAV  CAX   single  1.535  0.020  1.535
 RWZ  CAV  HAV   single  0.970  0.020  1.090
 RWZ  CAX  CAW   single  1.538  0.020  1.538
 RWZ  CAW  HAW   single  0.970  0.020  1.090
 RWZ  CAX  HAX   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
 RWZ  HAAB  CAA  HAAA  107.63  3.000
 RWZ  HAAB  CAA  HAA   107.90  3.000
 RWZ  HAAA  CAA  HAA   106.33  3.000
 RWZ  HAAB  CAA  CAR   113.43  3.000
 RWZ  HAAA  CAA  CAR   110.53  3.000
 RWZ  HAA   CAA  CAR   110.73  3.000
 RWZ  HABB  CAB  HABA  108.04  3.000
 RWZ  HABB  CAB  HAB   106.39  3.000
 RWZ  HABA  CAB  HAB   107.93  3.000
 RWZ  HABB  CAB  CAR   111.01  3.000
 RWZ  HABA  CAB  CAR   112.14  3.000
 RWZ  HAB   CAB  CAR   111.08  3.000
 RWZ  HACB  CAC  HACA  107.98  3.000
 RWZ  HACB  CAC  HAC   108.10  3.000
 RWZ  HACA  CAC  HAC   106.37  3.000
 RWZ  HACB  CAC  CAS   112.23  3.000
 RWZ  HACA  CAC  CAS   111.02  3.000
 RWZ  HAC   CAC  CAS   110.90  3.000
 RWZ  HAD   CAD  CAR   117.51  3.000
 RWZ  HAD   CAD  CAF   115.15  3.000
 RWZ  CAR   CAD  CAF   127.29  3.000
 RWZ  HAE   CAE  CAS   118.25  3.000
 RWZ  HAE   CAE  CAG   116.08  3.000
 RWZ  CAS   CAE  CAG   125.64  3.000
 RWZ  HAFA  CAF  HAF   106.53  3.000
 RWZ  HAFA  CAF  CAJ   108.02  3.000
 RWZ  HAF   CAF  CAJ   109.02  3.000
 RWZ  HAFA  CAF  CAD   111.92  3.000
 RWZ  HAF   CAF  CAD   109.31  3.000
 RWZ  CAJ   CAF  CAD   111.86  3.000
 RWZ  HAGA  CAG  HAG   106.04  3.000
 RWZ  HAGA  CAG  NAP   111.91  3.000
 RWZ  HAG   CAG  NAP   107.41  3.000
 RWZ  HAGA  CAG  CAE   109.21  3.000
 RWZ  HAG   CAG  CAE   110.48  3.000
 RWZ  NAP   CAG  CAE   111.64  3.000
 RWZ  HAHA  CAH  HAH   106.33  3.000
 RWZ  HAHA  CAH  NAP   107.81  3.000
 RWZ  HAH   CAH  NAP   113.31  3.000
 RWZ  HAHA  CAH  CAI   109.35  3.000
 RWZ  HAH   CAH  CAI   108.74  3.000
 RWZ  NAP   CAH  CAI   111.13  3.000
 RWZ  HAIA  CAI  HAI   106.18  3.000
 RWZ  HAIA  CAI  NAQ   112.98  3.000
 RWZ  HAI   CAI  NAQ   108.97  3.000
 RWZ  HAIA  CAI  CAH   109.29  3.000
 RWZ  HAI   CAI  CAH   108.77  3.000
 RWZ  NAQ   CAI  CAH   110.49  3.000
 RWZ  HAJA  CAJ  HAJ   106.40  3.000
 RWZ  HAJA  CAJ  CAS   109.99  3.000
 RWZ  HAJ   CAJ  CAS   111.19  3.000
 RWZ  HAJA  CAJ  CAF   109.59  3.000
 RWZ  HAJ   CAJ  CAF   108.23  3.000
 RWZ  CAS   CAJ  CAF   111.30  3.000
 RWZ  HAKA  CAK  HAK   106.77  3.000
 RWZ  HAKA  CAK  CAU   109.98  3.000
 RWZ  HAK   CAK  CAU   110.19  3.000
 RWZ  HAKA  CAK  CAT   109.90  3.000
 RWZ  HAK   CAK  CAT   110.27  3.000
 RWZ  CAU   CAK  CAT   109.69  3.000
 RWZ  HALA  CAL  HAL   106.62  3.000
 RWZ  HALA  CAL  CAV   109.64  3.000
 RWZ  HAL   CAL  CAV   110.52  3.000
 RWZ  HALA  CAL  CAT   110.32  3.000
 RWZ  HAL   CAL  CAT   110.20  3.000
 RWZ  CAV   CAL  CAT   109.51  3.000
 RWZ  HAMA  CAM  HAM   106.57  3.000
 RWZ  HAMA  CAM  CAV   110.20  3.000
 RWZ  HAM   CAM  CAV   109.73  3.000
 RWZ  HAMA  CAM  CAU   110.19  3.000
 RWZ  HAM   CAM  CAU   110.36  3.000
 RWZ  CAV   CAM  CAU   109.75  3.000
 RWZ  HANA  CAN  HAN   106.92  3.000
 RWZ  HANA  CAN  CAW   110.07  3.000
 RWZ  HAN   CAN  CAW   109.78  3.000
 RWZ  HANA  CAN  CAT   110.24  3.000
 RWZ  HAN   CAN  CAT   110.14  3.000
 RWZ  CAW   CAN  CAT   109.66  3.000
 RWZ  HAOA  CAO  HAO   106.59  3.000
 RWZ  HAOA  CAO  CAW   109.77  3.000
 RWZ  HAO   CAO  CAW   110.26  3.000
 RWZ  HAOA  CAO  CAU   110.17  3.000
 RWZ  HAO   CAO  CAU   110.25  3.000
 RWZ  CAW   CAO  CAU   109.76  3.000
 RWZ  HNAP  NAP  CAH   109.07  3.000
 RWZ  HNAP  NAP  CAG   108.64  3.000
 RWZ  CAH   NAP  CAG   112.55  3.000
 RWZ  HNAQ  NAQ  CAX   108.85  3.000
 RWZ  HNAQ  NAQ  CAI   108.38  3.000
 RWZ  CAX   NAQ  CAI   114.54  3.000
 RWZ  CAD   CAR  CAB   121.01  3.000
 RWZ  CAD   CAR  CAA   124.47  3.000
 RWZ  CAB   CAR  CAA   114.52  3.000
 RWZ  CAJ   CAS  CAE   122.81  3.000
 RWZ  CAJ   CAS  CAC   115.58  3.000
 RWZ  CAE   CAS  CAC   121.55  3.000
 RWZ  HAT   CAT  CAN   109.64  3.000
 RWZ  HAT   CAT  CAL   109.60  3.000
 RWZ  CAN   CAT  CAL   109.11  3.000
 RWZ  HAT   CAT  CAK   109.52  3.000
 RWZ  CAN   CAT  CAK   109.40  3.000
 RWZ  CAL   CAT  CAK   109.57  3.000
 RWZ  HAU   CAU  CAO   109.55  3.000
 RWZ  HAU   CAU  CAM   109.67  3.000
 RWZ  CAO   CAU  CAM   109.01  3.000
 RWZ  HAU   CAU  CAK   109.79  3.000
 RWZ  CAO   CAU  CAK   109.35  3.000
 RWZ  CAM   CAU  CAK   109.45  3.000
 RWZ  HAV   CAV  CAX   108.80  3.000
 RWZ  HAV   CAV  CAM   109.21  3.000
 RWZ  CAX   CAV  CAM   109.27  3.000
 RWZ  HAV   CAV  CAL   109.82  3.000
 RWZ  CAX   CAV  CAL   110.38  3.000
 RWZ  CAM   CAV  CAL   109.34  3.000
 RWZ  HAW   CAW  CAX   109.74  3.000
 RWZ  HAW   CAW  CAO   108.75  3.000
 RWZ  CAX   CAW  CAO   109.11  3.000
 RWZ  HAW   CAW  CAN   109.58  3.000
 RWZ  CAX   CAW  CAN   110.10  3.000
 RWZ  CAO   CAW  CAN   109.54  3.000
 RWZ  HAX   CAX  CAW   108.05  3.000
 RWZ  HAX   CAX  CAV   107.63  3.000
 RWZ  CAW   CAX  CAV   108.49  3.000
 RWZ  HAX   CAX  NAQ   110.65  3.000
 RWZ  CAW   CAX  NAQ   111.49  3.000
 RWZ  CAV   CAX  NAQ   110.41  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
 RWZ  Var_01  CAX  NAQ  CAI  CAH   170.08  30.0  1
 RWZ  Var_02  CAF  CAD  CAR  CAA     1.33   0.0  2
 RWZ  Var_03  CAG  CAE  CAS  CAC   178.04   0.0  2
 RWZ  Var_04  CAF  CAJ  CAS  CAC   -89.40  30.0  3
 RWZ  Var_05  CAS  CAJ  CAF  CAD  -178.16  30.0  1
 RWZ  Var_06  CAH  NAP  CAG  CAE   179.97  30.0  3
 RWZ  Var_07  CAI  CAH  NAP  CAG   178.82  30.0  1
 RWZ  Var_08  CAR  CAD  CAF  CAJ   104.07  30.0  1
 RWZ  Var_09  CAS  CAE  CAG  NAP   -92.96  30.0  2
 RWZ  Var_10  NAQ  CAI  CAH  NAP   173.67  30.0  3
 RWZ  Var_11  HAB  CAB  CAR  CAA    58.93  30.0  3
 RWZ  Var_12  HAA  CAA  CAR  CAB   -57.72  30.0  3
 RWZ  Var_13  HAC  CAC  CAS  CAE   116.03  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
 RWZ  chir_01  CAT  CAK  CAL  CAN  negativ
 RWZ  chir_02  CAU  CAO  CAM  CAK  negativ
 RWZ  chir_03  CAV  CAL  CAM  CAX  negativ
 RWZ  chir_04  CAW  CAN  CAO  CAX  positiv
 RWZ  chir_05  CAX  NAQ  CAW  CAV  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
 RWZ  plan-1  CAA  0.020
 RWZ  plan-1  CAB  0.020
 RWZ  plan-1  CAD  0.020
 RWZ  plan-1  CAF  0.020
 RWZ  plan-1  CAR  0.020
 RWZ  plan-1  HAD  0.020
 RWZ  plan-2  CAC  0.020
 RWZ  plan-2  CAE  0.020
 RWZ  plan-2  CAG  0.020
 RWZ  plan-2  CAJ  0.020
 RWZ  plan-2  CAS  0.020
 RWZ  plan-2  HAE  0.020

