# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 13:05:21 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: (2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c3ncn(C(C)C)c3n1
#
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
 RMC  RMC  (2R)-2-({6-[benzyl(methyl)amino]-9-(1-methylethyl)-9H-purin-2-yl}amino)butan-1-ol  ligand  55  27  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RMC
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
 RMC  OAP   O  OH1   0  -0.674  -1.2003   4.5651  -1.5310
 RMC  CAQ   C  CH2   0  -0.151  -0.0206   3.8161  -1.3458
 RMC  CAR   C  CH1   0  -0.104  -0.0086   3.2329   0.0606
 RMC  CAK   C  CH2   0  -0.434  -0.0005   4.3066   1.1472
 RMC  CAI   C  CH3   0  -0.659   0.2495   3.7427   2.5389
 RMC  NAS   N  NH1   0  -0.660  -1.1119   2.3244   0.2838
 RMC  CAT   C  CR6   0   0.585  -1.1364   1.0238  -0.0871
 RMC  NAU   N  N     0  -0.528  -2.2940   0.3819   0.0838
 RMC  CAV   C  CR56  0   0.491  -2.2042  -0.8930  -0.2706
 RMC  NAW   N  NR5   0  -0.504  -3.2045  -1.8162  -0.2295
 RMC  CAZ   C  CH1   0  -0.120  -4.5523  -1.5895   0.2822
 RMC  CAY   C  CH3   0  -0.673  -5.5843  -2.3302  -0.5539
 RMC  CBA   C  CH3   0  -0.644  -4.6308  -1.9591   1.7576
 RMC  CAX   C  CR15  0   0.105  -2.6634  -2.9891  -0.6766
 RMC  CAN   C  CR56  0  -0.046  -1.0885  -1.5679  -0.7654
 RMC  NAO   N  N     0  -0.470  -1.4131  -2.8845  -1.0117
 RMC  NAL   N  N     0  -0.556  -0.0004   0.5058  -0.5621
 RMC  CAM   C  CR6   0   0.544   0.0783  -0.7768  -0.9185
 RMC  NAJ   N  NT    0  -0.470   1.2544  -1.2111  -1.4127
 RMC  CAD   C  CH2   0  -0.414   2.3834  -0.3090  -1.5695
 RMC  CAE   C  CR16  0  -0.310   4.6215  -1.0561  -0.6837
 RMC  CAG   C  CR16  0  -0.243   5.5468  -1.1988   0.3441
 RMC  CAH   C  CR16  0  -0.267   5.2506  -0.7270   1.6145
 RMC  CAF   C  CR16  0  -0.240   4.0265  -0.1105   1.8509
 RMC  CAC   C  CR16  0  -0.299   3.1056   0.0300   0.8233
 RMC  CAB   C  CR6   0   0.128   3.3938  -0.4427  -0.4572
 RMC  CBB   C  CH3   0  -0.545   1.5406  -2.5944  -1.7206
 RMC  HAP   H  HOH1  0   0.456  -1.2010   4.9074  -2.4289
 RMC  HAQ1  H  HCH2  0   0.194   0.8791   4.4341  -1.4715
 RMC  HAQ2  H  HCH2  0   0.204   0.0513   2.9923  -2.0677
 RMC  HAR   H  HCH1  0   0.250   0.9150   2.6548   0.1424
 RMC  HAK1  H  HCH2  0   0.224  -0.9411   4.8645   1.1303
 RMC  HAK2  H  HCH2  0   0.228   0.7835   5.0285   0.9041
 RMC  HAI1  H  HCH3  0   0.230   0.2637   4.5355   3.2869
 RMC  HAI2  H  HCH3  0   0.222  -0.5206   3.0274   2.8285
 RMC  HAI3  H  HCH3  0   0.215   1.2111   3.2273   2.5839
 RMC  HAS   H  HNH1  0   0.379  -2.0048   2.7231   0.5263
 RMC  HAZ   H  HCH1  0   0.263  -4.7234  -0.5169   0.1783
 RMC  HAY1  H  HCH3  0   0.231  -5.5057  -3.4120  -0.4363
 RMC  HAY2  H  HCH3  0   0.251  -6.5836  -2.0396  -0.2326
 RMC  HAY3  H  HCH3  0   0.248  -5.4873  -2.0897  -1.6124
 RMC  HBA1  H  HCH3  0   0.241  -3.9048  -1.3956   2.3437
 RMC  HBA2  H  HCH3  0   0.238  -5.6244  -1.7377   2.1478
 RMC  HBA3  H  HCH3  0   0.229  -4.4393  -3.0234   1.9036
 RMC  HAX   H  HCR5  0   0.283  -3.2438  -3.8972  -0.7385
 RMC  HAD1  H  HCH2  0   0.263   2.8582  -0.5398  -2.5270
 RMC  HAD2  H  HCH2  0   0.286   2.0120   0.7116  -1.6238
 RMC  HAG   H  HCR6  0   0.255   6.4963  -1.6810   0.1495
 RMC  HAH   H  HCR6  0   0.255   5.9674  -0.8373   2.4179
 RMC  HAF   H  HCR6  0   0.254   3.7909   0.2637   2.8391
 RMC  HAC   H  HCR6  0   0.257   2.1539   0.5122   1.0118
 RMC  HBB1  H  HCH3  0   0.237   2.3195  -2.9832  -1.0600
 RMC  HBB2  H  HCH3  0   0.283   0.6588  -3.2146  -1.6134
 RMC  HBB3  H  HCH3  0   0.236   1.9021  -2.6791  -2.7477
 RMC  HAE   H  HCR6  0   0.252   4.8599  -1.4243  -1.6749

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
 RMC  OAP  CAQ   single    1.410  0.020  1.410
 RMC  OAP  HAP   single    0.850  0.020  0.980
 RMC  CAQ  CAR   single    1.523  0.020  1.523
 RMC  CAQ  HAQ1  single    0.970  0.020  1.090
 RMC  CAQ  HAQ2  single    0.970  0.020  1.090
 RMC  CAR  CAK   single    1.528  0.020  1.528
 RMC  CAR  NAS   single    1.447  0.020  1.447
 RMC  CAR  HAR   single    0.970  0.020  1.090
 RMC  CAK  CAI   single    1.522  0.020  1.522
 RMC  CAK  HAK1  single    0.970  0.020  1.090
 RMC  CAK  HAK2  single    0.970  0.020  1.090
 RMC  CAI  HAI1  single    0.970  0.020  1.090
 RMC  CAI  HAI2  single    0.970  0.020  1.090
 RMC  CAI  HAI3  single    0.970  0.020  1.090
 RMC  NAS  CAT   single    1.353  0.020  1.353
 RMC  NAS  HAS   single    0.860  0.020  1.020
 RMC  CAT  NAU   aromatic  1.335  0.020  1.335
 RMC  CAT  NAL   aromatic  1.336  0.020  1.336
 RMC  NAU  CAV   aromatic  1.326  0.020  1.326
 RMC  CAV  NAW   aromatic  1.362  0.020  1.362
 RMC  CAV  CAN   aromatic  1.395  0.020  1.395
 RMC  NAW  CAZ   single    1.459  0.020  1.459
 RMC  NAW  CAX   aromatic  1.367  0.020  1.367
 RMC  CAZ  CAY   single    1.521  0.020  1.521
 RMC  CAZ  CBA   single    1.523  0.020  1.523
 RMC  CAZ  HAZ   single    0.970  0.020  1.090
 RMC  CAY  HAY1  single    0.970  0.020  1.090
 RMC  CAY  HAY2  single    0.970  0.020  1.090
 RMC  CAY  HAY3  single    0.970  0.020  1.090
 RMC  CBA  HBA1  single    0.970  0.020  1.090
 RMC  CBA  HBA2  single    0.970  0.020  1.090
 RMC  CBA  HBA3  single    0.970  0.020  1.090
 RMC  CAX  NAO   aromatic  1.299  0.020  1.299
 RMC  CAX  HAX   single    0.930  0.020  1.080
 RMC  CAN  NAO   aromatic  1.378  0.020  1.378
 RMC  CAN  CAM   aromatic  1.418  0.020  1.418
 RMC  NAL  CAM   aromatic  1.333  0.020  1.333
 RMC  CAM  NAJ   single    1.348  0.020  1.348
 RMC  NAJ  CAD   single    1.454  0.020  1.454
 RMC  NAJ  CBB   single    1.446  0.020  1.446
 RMC  CAD  CAB   single    1.509  0.020  1.509
 RMC  CAD  HAD1  single    0.970  0.020  1.090
 RMC  CAD  HAD2  single    0.970  0.020  1.090
 RMC  CAE  CAG   aromatic  1.390  0.020  1.390
 RMC  CAE  CAB   aromatic  1.391  0.020  1.391
 RMC  CAE  HAE   single    0.930  0.020  1.080
 RMC  CAG  CAH   aromatic  1.387  0.020  1.387
 RMC  CAG  HAG   single    0.930  0.020  1.080
 RMC  CAH  CAF   aromatic  1.391  0.020  1.391
 RMC  CAH  HAH   single    0.930  0.020  1.080
 RMC  CAF  CAC   aromatic  1.387  0.020  1.387
 RMC  CAF  HAF   single    0.930  0.020  1.080
 RMC  CAC  CAB   aromatic  1.395  0.020  1.395
 RMC  CAC  HAC   single    0.930  0.020  1.080
 RMC  CBB  HBB1  single    0.970  0.020  1.090
 RMC  CBB  HBB2  single    0.970  0.020  1.090
 RMC  CBB  HBB3  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
 RMC  HAP   OAP  CAQ   108.22  3.000
 RMC  HAQ2  CAQ  HAQ1  107.05  3.000
 RMC  HAQ2  CAQ  CAR   108.63  3.000
 RMC  HAQ1  CAQ  CAR   108.34  3.000
 RMC  HAQ2  CAQ  OAP   111.54  3.000
 RMC  HAQ1  CAQ  OAP   111.80  3.000
 RMC  CAR   CAQ  OAP   109.36  3.000
 RMC  HAR   CAR  NAS   107.51  3.000
 RMC  HAR   CAR  CAK   108.31  3.000
 RMC  NAS   CAR  CAK   109.62  3.000
 RMC  HAR   CAR  CAQ   106.17  3.000
 RMC  NAS   CAR  CAQ   112.15  3.000
 RMC  CAK   CAR  CAQ   112.82  3.000
 RMC  HAK2  CAK  HAK1  106.05  3.000
 RMC  HAK2  CAK  CAI   109.28  3.000
 RMC  HAK1  CAK  CAI   110.14  3.000
 RMC  HAK2  CAK  CAR   108.05  3.000
 RMC  HAK1  CAK  CAR   110.06  3.000
 RMC  CAI   CAK  CAR   113.00  3.000
 RMC  HAI3  CAI  HAI2  107.54  3.000
 RMC  HAI3  CAI  HAI1  107.67  3.000
 RMC  HAI2  CAI  HAI1  107.70  3.000
 RMC  HAI3  CAI  CAK   110.93  3.000
 RMC  HAI2  CAI  CAK   111.71  3.000
 RMC  HAI1  CAI  CAK   111.10  3.000
 RMC  HAS   NAS  CAT   115.49  3.000
 RMC  HAS   NAS  CAR   117.68  3.000
 RMC  CAT   NAS  CAR   125.13  3.000
 RMC  NAL   CAT  NAU   126.63  3.000
 RMC  NAL   CAT  NAS   117.06  3.000
 RMC  NAU   CAT  NAS   116.30  3.000
 RMC  CAV   NAU  CAT   111.68  3.000
 RMC  CAN   CAV  NAW   105.68  3.000
 RMC  CAN   CAV  NAU   127.89  3.000
 RMC  NAW   CAV  NAU   126.43  3.000
 RMC  CAX   NAW  CAZ   127.84  3.000
 RMC  CAX   NAW  CAV   106.33  3.000
 RMC  CAZ   NAW  CAV   125.71  3.000
 RMC  HAZ   CAZ  CBA   108.83  3.000
 RMC  HAZ   CAZ  CAY   108.67  3.000
 RMC  CBA   CAZ  CAY   112.30  3.000
 RMC  HAZ   CAZ  NAW   105.31  3.000
 RMC  CBA   CAZ  NAW   110.46  3.000
 RMC  CAY   CAZ  NAW   111.00  3.000
 RMC  HAY3  CAY  HAY2  108.01  3.000
 RMC  HAY3  CAY  HAY1  108.49  3.000
 RMC  HAY2  CAY  HAY1  107.39  3.000
 RMC  HAY3  CAY  CAZ   111.48  3.000
 RMC  HAY2  CAY  CAZ   109.30  3.000
 RMC  HAY1  CAY  CAZ   112.01  3.000
 RMC  HBA3  CBA  HBA2  108.07  3.000
 RMC  HBA3  CBA  HBA1  108.38  3.000
 RMC  HBA2  CBA  HBA1  108.04  3.000
 RMC  HBA3  CBA  CAZ   110.93  3.000
 RMC  HBA2  CBA  CAZ   110.14  3.000
 RMC  HBA1  CBA  CAZ   111.17  3.000
 RMC  HAX   CAX  NAO   124.79  3.000
 RMC  HAX   CAX  NAW   121.86  3.000
 RMC  NAO   CAX  NAW   113.35  3.000
 RMC  CAM   CAN  NAO   135.03  3.000
 RMC  CAM   CAN  CAV   115.25  3.000
 RMC  NAO   CAN  CAV   109.71  3.000
 RMC  CAN   NAO  CAX   104.93  3.000
 RMC  CAM   NAL  CAT   121.21  3.000
 RMC  NAJ   CAM  NAL   117.35  3.000
 RMC  NAJ   CAM  CAN   125.30  3.000
 RMC  NAL   CAM  CAN   117.33  3.000
 RMC  CBB   NAJ  CAD   114.65  3.000
 RMC  CBB   NAJ  CAM   124.00  3.000
 RMC  CAD   NAJ  CAM   121.16  3.000
 RMC  HAD2  CAD  HAD1  107.62  3.000
 RMC  HAD2  CAD  CAB   110.41  3.000
 RMC  HAD1  CAD  CAB   109.64  3.000
 RMC  HAD2  CAD  NAJ   108.81  3.000
 RMC  HAD1  CAD  NAJ   107.50  3.000
 RMC  CAB   CAD  NAJ   112.68  3.000
 RMC  HAE   CAE  CAB   119.53  3.000
 RMC  HAE   CAE  CAG   119.65  3.000
 RMC  CAB   CAE  CAG   120.82  3.000
 RMC  HAG   CAG  CAH   120.22  3.000
 RMC  HAG   CAG  CAE   119.78  3.000
 RMC  CAH   CAG  CAE   120.00  3.000
 RMC  HAH   CAH  CAF   120.13  3.000
 RMC  HAH   CAH  CAG   120.24  3.000
 RMC  CAF   CAH  CAG   119.63  3.000
 RMC  HAF   CAF  CAC   119.78  3.000
 RMC  HAF   CAF  CAH   119.99  3.000
 RMC  CAC   CAF  CAH   120.22  3.000
 RMC  HAC   CAC  CAB   119.47  3.000
 RMC  HAC   CAC  CAF   119.96  3.000
 RMC  CAB   CAC  CAF   120.57  3.000
 RMC  CAC   CAB  CAE   118.76  3.000
 RMC  CAC   CAB  CAD   120.56  3.000
 RMC  CAE   CAB  CAD   120.67  3.000
 RMC  HBB3  CBB  HBB2  108.55  3.000
 RMC  HBB3  CBB  HBB1  107.76  3.000
 RMC  HBB2  CBB  HBB1  108.46  3.000
 RMC  HBB3  CBB  NAJ   109.88  3.000
 RMC  HBB2  CBB  NAJ   111.44  3.000
 RMC  HBB1  CBB  NAJ   110.65  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
 RMC  CONST_01  NAW   CAV  NAU  CAT   180.00   0.0  0
 RMC  CONST_02  CAN   CAV  NAU  CAT     0.00   0.0  0
 RMC  CONST_03  CAN   CAM  NAL  CAT     0.00   0.0  0
 RMC  CONST_04  CAM   NAL  CAT  NAU     0.00   0.0  0
 RMC  CONST_05  CAX   NAW  CAV  NAU   180.00   0.0  0
 RMC  CONST_06  NAO   CAN  CAV  NAU   180.00   0.0  0
 RMC  CONST_07  CAM   CAN  CAV  NAU     0.00   0.0  0
 RMC  CONST_08  NAL   CAT  NAU  CAV     0.00   0.0  0
 RMC  CONST_09  NAO   CAX  NAW  CAV     0.00   0.0  0
 RMC  CONST_10  CAX   NAO  CAN  CAV     0.00   0.0  0
 RMC  CONST_11  NAL   CAM  CAN  CAV     0.00   0.0  0
 RMC  CONST_12  NAO   CAN  CAV  NAW     0.00   0.0  0
 RMC  CONST_13  CAM   CAN  CAV  NAW   180.00   0.0  0
 RMC  CONST_14  CAN   NAO  CAX  NAW     0.00   0.0  0
 RMC  CONST_15  CAN   CAV  NAW  CAX     0.00   0.0  0
 RMC  CONST_16  CAM   CAN  NAO  CAX   180.00   0.0  0
 RMC  CONST_17  NAL   CAM  CAN  NAO   180.00   0.0  0
 RMC  CONST_18  CAF   CAH  CAG  CAE     0.00   0.0  0
 RMC  CONST_19  CAF   CAC  CAB  CAE     0.00   0.0  0
 RMC  CONST_20  CAC   CAB  CAE  CAG     0.00   0.0  0
 RMC  CONST_21  CAC   CAF  CAH  CAG     0.00   0.0  0
 RMC  CONST_22  CAB   CAE  CAG  CAH     0.00   0.0  0
 RMC  CONST_23  CAB   CAC  CAF  CAH     0.00   0.0  0
 RMC  CONST_24  CAV   NAU  CAT  NAS   180.00   0.0  0
 RMC  CONST_25  CAM   NAL  CAT  NAS   180.00   0.0  0
 RMC  CONST_26  NAJ   CAM  NAL  CAT   180.00   0.0  0
 RMC  CONST_27  CAZ   NAW  CAV  NAU     0.00   0.0  0
 RMC  CONST_28  NAJ   CAM  CAN  CAV   180.00   0.0  0
 RMC  CONST_29  CAN   CAV  NAW  CAZ   180.00   0.0  0
 RMC  CONST_30  NAO   CAX  NAW  CAZ   180.00   0.0  0
 RMC  CONST_31  NAJ   CAM  CAN  NAO     0.00   0.0  0
 RMC  CONST_32  CAG   CAE  CAB  CAD   180.00   0.0  0
 RMC  CONST_33  CAF   CAC  CAB  CAD   180.00   0.0  0
 RMC  CONST_34  HAX   CAX  NAW  CAV   180.00   0.0  0
 RMC  CONST_35  HAH   CAH  CAG  CAE   180.00   0.0  0
 RMC  CONST_36  HAC   CAC  CAB  CAE   180.00   0.0  0
 RMC  CONST_37  HAF   CAF  CAH  CAG   180.00   0.0  0
 RMC  CONST_38  HAE   CAE  CAG  CAH   180.00   0.0  0
 RMC  CONST_39  HAG   CAG  CAH  CAF   180.00   0.0  0
 RMC  CONST_40  NAU   CAT  NAS  CAR   180.00   0.0  0
 RMC  CONST_41  NAL   CAT  NAS  CAR     0.00   0.0  0
 RMC  CONST_42  CAD   NAJ  CAM  CAN   180.00   0.0  0
 RMC  CONST_43  CBB   NAJ  CAM  CAN     0.00   0.0  0
 RMC  CONST_44  CAD   NAJ  CAM  NAL     0.00   0.0  0
 RMC  CONST_45  CBB   NAJ  CAM  NAL   180.00   0.0  0
 RMC  CONST_46  HAS   NAS  CAT  NAU     0.00   0.0  0
 RMC  Var_01    CAY   CAZ  NAW  CAV   142.68  30.0  2
 RMC  Var_02    CAB   CAD  NAJ  CAM   100.44  30.0  3
 RMC  Var_03    CAE   CAB  CAD  NAJ   107.05  30.0  2
 RMC  Var_04    HAY1  CAY  CAZ  NAW    68.51  30.0  3
 RMC  Var_05    HBA1  CBA  CAZ  NAW    57.26  30.0  3
 RMC  Var_06    HBB1  CBB  NAJ  CAM  -114.18  30.0  3
 RMC  Var_07    HAI1  CAI  CAK  CAR   179.15  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
 RMC  chir_01  CAR  CAQ  CAK  NAS  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
 RMC  plan-1  CAD  0.020
 RMC  plan-1  CAE  0.020
 RMC  plan-1  CAG  0.020
 RMC  plan-1  CAH  0.020
 RMC  plan-1  CAF  0.020
 RMC  plan-1  CAC  0.020
 RMC  plan-1  CAB  0.020
 RMC  plan-1  HAG  0.020
 RMC  plan-1  HAH  0.020
 RMC  plan-1  HAF  0.020
 RMC  plan-1  HAC  0.020
 RMC  plan-1  HAE  0.020
 RMC  plan-2  NAS  0.020
 RMC  plan-2  CAT  0.020
 RMC  plan-2  NAU  0.020
 RMC  plan-2  CAV  0.020
 RMC  plan-2  NAW  0.020
 RMC  plan-2  CAZ  0.020
 RMC  plan-2  CAX  0.020
 RMC  plan-2  CAN  0.020
 RMC  plan-2  NAO  0.020
 RMC  plan-2  NAL  0.020
 RMC  plan-2  CAM  0.020
 RMC  plan-2  NAJ  0.020
 RMC  plan-2  HAX  0.020
 RMC  plan-3  CAR  0.020
 RMC  plan-3  NAS  0.020
 RMC  plan-3  CAT  0.020
 RMC  plan-3  HAS  0.020
 RMC  plan-4  CAM  0.020
 RMC  plan-4  NAJ  0.020
 RMC  plan-4  CAD  0.020
 RMC  plan-4  CBB  0.020

