# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 14:12:32 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (2R)-2-{[6-(benzylamino)-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(NCc2ccccc2)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
 RRC  RRC  (2R)-2-{[6-(benzylamino)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol  ligand  52  26  .  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_RRC
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
 RRC  OAP   O  OH1   0  -0.675   3.9636  -1.9812  -1.7421
 RRC  CAQ   C  CH2   0  -0.157   3.6490  -1.2662  -0.5685
 RRC  CAR   C  CH1   0  -0.093   3.3690   0.1891  -0.9215
 RRC  CAK   C  CH2   0  -0.440   4.5819   0.8875  -1.5337
 RRC  CAI   C  CH3   0  -0.660   4.3771   2.3812  -1.7445
 RRC  NAS   N  NH1   0  -0.659   2.2315   0.3306  -1.8059
 RRC  CAT   C  CR6   0   0.581   0.9403   0.1869  -1.4279
 RRC  NAU   N  N     0  -0.528   0.0356   0.1671  -2.4099
 RRC  CAV   C  CR56  0   0.490  -1.2044   0.0519  -1.9471
 RRC  NAW   N  NR5   0  -0.500  -2.3633  -0.0027  -2.6621
 RRC  CAZ   C  CH1   0  -0.132  -2.4895   0.0313  -4.1157
 RRC  CAY   C  CH3   0  -0.646  -2.9623  -1.3162  -4.6438
 RRC  CBA   C  CH3   0  -0.654  -3.3914   1.1758  -4.5555
 RRC  CAX   C  CR15  0   0.087  -3.3729  -0.1355  -1.7458
 RRC  CAN   C  CR56  0  -0.049  -1.5922  -0.0456  -0.6187
 RRC  NAO   N  N     0  -0.455  -2.9559  -0.1641  -0.5141
 RRC  NAL   N  N     0  -0.536   0.7035   0.0908  -0.1094
 RRC  CAM   C  CR6   0   0.506  -0.5462  -0.0262   0.3240
 RRC  NAJ   N  NH1   0  -0.655  -0.7774  -0.1191   1.6426
 RRC  CAD   C  CH2   0  -0.319   0.2816  -0.2743   2.6194
 RRC  CAE   C  CR6   0   0.066  -0.2713  -0.0987   4.0066
 RRC  CAG   C  CR16  0  -0.299  -0.4901  -1.1986   4.8291
 RRC  CAH   C  CR16  0  -0.241  -1.0183  -1.0362   6.1044
 RRC  CAF   C  CR16  0  -0.265  -1.3359   0.2326   6.5675
 RRC  CAC   C  CR16  0  -0.242  -1.1227   1.3378   5.7511
 RRC  CAB   C  CR16  0  -0.284  -0.5958   1.1715   4.4790
 RRC  HAP   H  HOH1  0   0.455   4.0416  -2.9112  -1.5134
 RRC  HAQ1  H  HCH2  0   0.192   4.4711  -1.2942   0.1600
 RRC  HAQ2  H  HCH2  0   0.210   2.7648  -1.6797  -0.0693
 RRC  HAR   H  HCH1  0   0.243   3.1256   0.6900   0.0189
 RRC  HAK1  H  HCH2  0   0.225   4.8495   0.4092  -2.4799
 RRC  HAK2  H  HCH2  0   0.229   5.4293   0.7285  -0.8620
 RRC  HAI1  H  HCH3  0   0.229   5.2915   2.8519  -2.1067
 RRC  HAI2  H  HCH3  0   0.222   3.5924   2.5858  -2.4728
 RRC  HAI3  H  HCH3  0   0.218   4.0991   2.8766  -0.8121
 RRC  HAS   H  HNH1  0   0.379   2.3985   0.2505  -2.7964
 RRC  HAZ   H  HCH1  0   0.265  -1.4804   0.2219  -4.4834
 RRC  HAY1  H  HCH3  0   0.241  -2.9784  -1.3050  -5.7335
 RRC  HAY2  H  HCH3  0   0.242  -2.2986  -2.1197  -4.3242
 RRC  HAY3  H  HCH3  0   0.229  -3.9716  -1.5451  -4.2983
 RRC  HBA1  H  HCH3  0   0.228  -4.4257   1.0203  -4.2441
 RRC  HBA2  H  HCH3  0   0.245  -3.0490   2.1269  -4.1485
 RRC  HBA3  H  HCH3  0   0.244  -3.3843   1.2515  -5.6426
 RRC  HAX   H  HCR5  0   0.284  -4.4064  -0.2068  -2.0511
 RRC  HAJ   H  HNH1  0   0.399  -1.7143  -0.3566   1.9266
 RRC  HAD1  H  HCH2  0   0.245   0.7606  -1.2548   2.5268
 RRC  HAD2  H  HCH2  0   0.258   1.0522   0.4715   2.4218
 RRC  HAG   H  HCR6  0   0.254  -0.2449  -2.1915   4.4708
 RRC  HAH   H  HCR6  0   0.257  -1.1807  -1.9016   6.7338
 RRC  HAF   H  HCR6  0   0.257  -1.7468   0.3628   7.5604
 RRC  HAC   H  HCR6  0   0.257  -1.3644   2.3302   6.1088
 RRC  HAB   H  HCR6  0   0.253  -0.4299   2.0370   3.8480

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
 RRC  OAP  CAQ   single    1.410  0.020  1.410
 RRC  OAP  HAP   single    0.850  0.020  0.980
 RRC  CAQ  CAR   single    1.523  0.020  1.523
 RRC  CAQ  HAQ1  single    0.970  0.020  1.090
 RRC  CAQ  HAQ2  single    0.970  0.020  1.090
 RRC  CAR  CAK   single    1.528  0.020  1.528
 RRC  CAR  NAS   single    1.448  0.020  1.448
 RRC  CAR  HAR   single    0.970  0.020  1.090
 RRC  CAK  CAI   single    1.522  0.020  1.522
 RRC  CAK  HAK1  single    0.970  0.020  1.090
 RRC  CAK  HAK2  single    0.970  0.020  1.090
 RRC  CAI  HAI1  single    0.970  0.020  1.090
 RRC  CAI  HAI2  single    0.970  0.020  1.090
 RRC  CAI  HAI3  single    0.970  0.020  1.090
 RRC  NAS  CAT   single    1.353  0.020  1.353
 RRC  NAS  HAS   single    0.860  0.020  1.020
 RRC  CAT  NAU   aromatic  1.335  0.020  1.335
 RRC  CAT  NAL   aromatic  1.343  0.020  1.343
 RRC  NAU  CAV   aromatic  1.329  0.020  1.329
 RRC  CAV  NAW   aromatic  1.363  0.020  1.363
 RRC  CAV  CAN   aromatic  1.387  0.020  1.387
 RRC  NAW  CAZ   single    1.459  0.020  1.459
 RRC  NAW  CAX   aromatic  1.370  0.020  1.370
 RRC  CAZ  CAY   single    1.523  0.020  1.523
 RRC  CAZ  CBA   single    1.522  0.020  1.522
 RRC  CAZ  HAZ   single    0.970  0.020  1.090
 RRC  CAY  HAY1  single    0.970  0.020  1.090
 RRC  CAY  HAY2  single    0.970  0.020  1.090
 RRC  CAY  HAY3  single    0.970  0.020  1.090
 RRC  CBA  HBA1  single    0.970  0.020  1.090
 RRC  CBA  HBA2  single    0.970  0.020  1.090
 RRC  CBA  HBA3  single    0.970  0.020  1.090
 RRC  CAX  NAO   aromatic  1.301  0.020  1.301
 RRC  CAX  HAX   single    0.930  0.020  1.080
 RRC  CAN  NAO   aromatic  1.373  0.020  1.373
 RRC  CAN  CAM   aromatic  1.408  0.020  1.408
 RRC  NAL  CAM   aromatic  1.328  0.020  1.328
 RRC  CAM  NAJ   single    1.342  0.020  1.342
 RRC  NAJ  CAD   single    1.449  0.020  1.449
 RRC  NAJ  HAJ   single    0.860  0.020  1.020
 RRC  CAD  CAE   single    1.504  0.020  1.504
 RRC  CAD  HAD1  single    0.970  0.020  1.090
 RRC  CAD  HAD2  single    0.970  0.020  1.090
 RRC  CAE  CAG   aromatic  1.391  0.020  1.391
 RRC  CAE  CAB   aromatic  1.394  0.020  1.394
 RRC  CAG  CAH   aromatic  1.390  0.020  1.390
 RRC  CAG  HAG   single    0.930  0.020  1.080
 RRC  CAH  CAF   aromatic  1.388  0.020  1.388
 RRC  CAH  HAH   single    0.930  0.020  1.080
 RRC  CAF  CAC   aromatic  1.390  0.020  1.390
 RRC  CAF  HAF   single    0.930  0.020  1.080
 RRC  CAC  CAB   aromatic  1.387  0.020  1.387
 RRC  CAC  HAC   single    0.930  0.020  1.080
 RRC  CAB  HAB   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
 RRC  HAP   OAP  CAQ   108.11  3.000
 RRC  HAQ2  CAQ  HAQ1  106.97  3.000
 RRC  HAQ2  CAQ  CAR   108.52  3.000
 RRC  HAQ1  CAQ  CAR   108.40  3.000
 RRC  HAQ2  CAQ  OAP   111.57  3.000
 RRC  HAQ1  CAQ  OAP   111.84  3.000
 RRC  CAR   CAQ  OAP   109.43  3.000
 RRC  HAR   CAR  NAS   107.81  3.000
 RRC  HAR   CAR  CAK   108.19  3.000
 RRC  NAS   CAR  CAK   109.53  3.000
 RRC  HAR   CAR  CAQ   106.22  3.000
 RRC  NAS   CAR  CAQ   112.29  3.000
 RRC  CAK   CAR  CAQ   112.56  3.000
 RRC  HAK2  CAK  HAK1  106.16  3.000
 RRC  HAK2  CAK  CAI   109.40  3.000
 RRC  HAK1  CAK  CAI   110.02  3.000
 RRC  HAK2  CAK  CAR   107.63  3.000
 RRC  HAK1  CAK  CAR   109.94  3.000
 RRC  CAI   CAK  CAR   113.41  3.000
 RRC  HAI3  CAI  HAI2  107.58  3.000
 RRC  HAI3  CAI  HAI1  107.54  3.000
 RRC  HAI2  CAI  HAI1  107.50  3.000
 RRC  HAI3  CAI  CAK   111.18  3.000
 RRC  HAI2  CAI  CAK   111.93  3.000
 RRC  HAI1  CAI  CAK   110.91  3.000
 RRC  HAS   NAS  CAT   115.11  3.000
 RRC  HAS   NAS  CAR   117.55  3.000
 RRC  CAT   NAS  CAR   124.66  3.000
 RRC  NAL   CAT  NAU   126.97  3.000
 RRC  NAL   CAT  NAS   116.75  3.000
 RRC  NAU   CAT  NAS   116.27  3.000
 RRC  CAV   NAU  CAT   112.17  3.000
 RRC  CAN   CAV  NAW   105.18  3.000
 RRC  CAN   CAV  NAU   126.91  3.000
 RRC  NAW   CAV  NAU   127.91  3.000
 RRC  CAX   NAW  CAZ   127.21  3.000
 RRC  CAX   NAW  CAV   106.24  3.000
 RRC  CAZ   NAW  CAV   126.52  3.000
 RRC  HAZ   CAZ  CBA   108.63  3.000
 RRC  HAZ   CAZ  CAY   108.96  3.000
 RRC  CBA   CAZ  CAY   112.41  3.000
 RRC  HAZ   CAZ  NAW   105.06  3.000
 RRC  CBA   CAZ  NAW   110.89  3.000
 RRC  CAY   CAZ  NAW   110.59  3.000
 RRC  HAY3  CAY  HAY2  108.40  3.000
 RRC  HAY3  CAY  HAY1  107.76  3.000
 RRC  HAY2  CAY  HAY1  108.05  3.000
 RRC  HAY3  CAY  CAZ   111.29  3.000
 RRC  HAY2  CAY  CAZ   111.20  3.000
 RRC  HAY1  CAY  CAZ   110.02  3.000
 RRC  HBA3  CBA  HBA2  108.05  3.000
 RRC  HBA3  CBA  HBA1  107.50  3.000
 RRC  HBA2  CBA  HBA1  108.40  3.000
 RRC  HBA3  CBA  CAZ   109.67  3.000
 RRC  HBA2  CBA  CAZ   111.23  3.000
 RRC  HBA1  CBA  CAZ   111.84  3.000
 RRC  HAX   CAX  NAO   124.97  3.000
 RRC  HAX   CAX  NAW   121.50  3.000
 RRC  NAO   CAX  NAW   113.53  3.000
 RRC  CAM   CAN  NAO   133.47  3.000
 RRC  CAM   CAN  CAV   115.62  3.000
 RRC  NAO   CAN  CAV   110.90  3.000
 RRC  CAN   NAO  CAX   104.15  3.000
 RRC  CAM   NAL  CAT   119.51  3.000
 RRC  NAJ   CAM  NAL   119.27  3.000
 RRC  NAJ   CAM  CAN   121.93  3.000
 RRC  NAL   CAM  CAN   118.80  3.000
 RRC  HAJ   NAJ  CAD   117.67  3.000
 RRC  HAJ   NAJ  CAM   116.97  3.000
 RRC  CAD   NAJ  CAM   122.95  3.000
 RRC  HAD2  CAD  HAD1  106.73  3.000
 RRC  HAD2  CAD  CAE   110.32  3.000
 RRC  HAD1  CAD  CAE   110.08  3.000
 RRC  HAD2  CAD  NAJ   108.73  3.000
 RRC  HAD1  CAD  NAJ   111.01  3.000
 RRC  CAE   CAD  NAJ   109.92  3.000
 RRC  CAB   CAE  CAG   118.93  3.000
 RRC  CAB   CAE  CAD   120.32  3.000
 RRC  CAG   CAE  CAD   120.74  3.000
 RRC  HAG   CAG  CAH   119.76  3.000
 RRC  HAG   CAG  CAE   119.57  3.000
 RRC  CAH   CAG  CAE   120.66  3.000
 RRC  HAH   CAH  CAF   120.18  3.000
 RRC  HAH   CAH  CAG   119.81  3.000
 RRC  CAF   CAH  CAG   120.01  3.000
 RRC  HAF   CAF  CAC   120.08  3.000
 RRC  HAF   CAF  CAH   120.20  3.000
 RRC  CAC   CAF  CAH   119.72  3.000
 RRC  HAC   CAC  CAB   119.87  3.000
 RRC  HAC   CAC  CAF   120.03  3.000
 RRC  CAB   CAC  CAF   120.10  3.000
 RRC  HAB   CAB  CAC   119.76  3.000
 RRC  HAB   CAB  CAE   119.66  3.000
 RRC  CAC   CAB  CAE   120.58  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
 RRC  CONST_01  NAW   CAV  NAU  CAT   180.00   0.0  0
 RRC  CONST_02  CAN   CAV  NAU  CAT     0.00   0.0  0
 RRC  CONST_03  CAN   CAM  NAL  CAT     0.00   0.0  0
 RRC  CONST_04  CAM   NAL  CAT  NAU     0.00   0.0  0
 RRC  CONST_05  CAX   NAW  CAV  NAU   180.00   0.0  0
 RRC  CONST_06  NAO   CAN  CAV  NAU   180.00   0.0  0
 RRC  CONST_07  CAM   CAN  CAV  NAU     0.00   0.0  0
 RRC  CONST_08  NAL   CAT  NAU  CAV     0.00   0.0  0
 RRC  CONST_09  NAO   CAX  NAW  CAV     0.00   0.0  0
 RRC  CONST_10  CAX   NAO  CAN  CAV     0.00   0.0  0
 RRC  CONST_11  NAL   CAM  CAN  CAV     0.00   0.0  0
 RRC  CONST_12  NAO   CAN  CAV  NAW     0.00   0.0  0
 RRC  CONST_13  CAM   CAN  CAV  NAW   180.00   0.0  0
 RRC  CONST_14  CAN   NAO  CAX  NAW     0.00   0.0  0
 RRC  CONST_15  CAN   CAV  NAW  CAX     0.00   0.0  0
 RRC  CONST_16  CAM   CAN  NAO  CAX   180.00   0.0  0
 RRC  CONST_17  NAL   CAM  CAN  NAO   180.00   0.0  0
 RRC  CONST_18  CAF   CAH  CAG  CAE     0.00   0.0  0
 RRC  CONST_19  CAF   CAC  CAB  CAE     0.00   0.0  0
 RRC  CONST_20  CAC   CAB  CAE  CAG     0.00   0.0  0
 RRC  CONST_21  CAC   CAF  CAH  CAG     0.00   0.0  0
 RRC  CONST_22  CAB   CAE  CAG  CAH     0.00   0.0  0
 RRC  CONST_23  CAB   CAC  CAF  CAH     0.00   0.0  0
 RRC  CONST_24  CAV   NAU  CAT  NAS   180.00   0.0  0
 RRC  CONST_25  CAM   NAL  CAT  NAS   180.00   0.0  0
 RRC  CONST_26  NAJ   CAM  NAL  CAT   180.00   0.0  0
 RRC  CONST_27  CAZ   NAW  CAV  NAU     0.00   0.0  0
 RRC  CONST_28  NAJ   CAM  CAN  CAV   180.00   0.0  0
 RRC  CONST_29  CAN   CAV  NAW  CAZ   180.00   0.0  0
 RRC  CONST_30  NAO   CAX  NAW  CAZ   180.00   0.0  0
 RRC  CONST_31  NAJ   CAM  CAN  NAO     0.00   0.0  0
 RRC  CONST_32  CAH   CAG  CAE  CAD   180.00   0.0  0
 RRC  CONST_33  CAC   CAB  CAE  CAD   180.00   0.0  0
 RRC  CONST_34  HAX   CAX  NAW  CAV   180.00   0.0  0
 RRC  CONST_35  HAH   CAH  CAG  CAE   180.00   0.0  0
 RRC  CONST_36  HAC   CAC  CAB  CAE   180.00   0.0  0
 RRC  CONST_37  HAB   CAB  CAE  CAG   180.00   0.0  0
 RRC  CONST_38  HAF   CAF  CAH  CAG   180.00   0.0  0
 RRC  CONST_39  HAG   CAG  CAH  CAF   180.00   0.0  0
 RRC  CONST_40  NAU   CAT  NAS  CAR   180.00   0.0  0
 RRC  CONST_41  NAL   CAT  NAS  CAR     0.00   0.0  0
 RRC  CONST_42  CAD   NAJ  CAM  CAN   180.00   0.0  0
 RRC  CONST_43  CAD   NAJ  CAM  NAL     0.00   0.0  0
 RRC  CONST_44  HAS   NAS  CAT  NAU     0.00   0.0  0
 RRC  CONST_45  HAJ   NAJ  CAM  CAN     0.00   0.0  0
 RRC  Var_01    CAY   CAZ  NAW  CAV   111.21  30.0  2
 RRC  Var_02    CAE   CAD  NAJ  CAM   169.81  30.0  3
 RRC  Var_03    CAG   CAE  CAD  NAJ   103.91  30.0  2
 RRC  Var_04    HAY1  CAY  CAZ  NAW  -175.59  30.0  3
 RRC  Var_05    HBA1  CBA  CAZ  NAW   -67.05  30.0  3
 RRC  Var_06    HAI1  CAI  CAK  CAR   175.44  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
 RRC  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
 RRC  plan-1  CAD  0.020
 RRC  plan-1  CAE  0.020
 RRC  plan-1  CAG  0.020
 RRC  plan-1  CAH  0.020
 RRC  plan-1  CAF  0.020
 RRC  plan-1  CAC  0.020
 RRC  plan-1  CAB  0.020
 RRC  plan-1  HAG  0.020
 RRC  plan-1  HAH  0.020
 RRC  plan-1  HAF  0.020
 RRC  plan-1  HAC  0.020
 RRC  plan-1  HAB  0.020
 RRC  plan-2  NAS  0.020
 RRC  plan-2  CAT  0.020
 RRC  plan-2  NAU  0.020
 RRC  plan-2  CAV  0.020
 RRC  plan-2  NAW  0.020
 RRC  plan-2  CAZ  0.020
 RRC  plan-2  CAX  0.020
 RRC  plan-2  CAN  0.020
 RRC  plan-2  NAO  0.020
 RRC  plan-2  NAL  0.020
 RRC  plan-2  CAM  0.020
 RRC  plan-2  NAJ  0.020
 RRC  plan-2  HAX  0.020
 RRC  plan-3  CAR  0.020
 RRC  plan-3  NAS  0.020
 RRC  plan-3  CAT  0.020
 RRC  plan-3  HAS  0.020
 RRC  plan-4  CAM  0.020
 RRC  plan-4  NAJ  0.020
 RRC  plan-4  CAD  0.020
 RRC  plan-4  HAJ  0.020

