# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:21:01 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (2R)-2-{[6-(benzyloxy)-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(OCc2ccccc2)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
 R6C  R6C  (2R)-2-{[6-(benzyloxy)-9-(1-methylethyl)-9H-purin-2-yl]amino}butan-1-ol  ligand  51  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_R6C
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
 R6C  OAP   O  OH1   0  -0.673   0.7960   4.1902   2.1171
 R6C  CAQ   C  CH2   0  -0.158  -0.2340   3.6858   1.2984
 R6C  CAR   C  CH1   0  -0.095   0.2865   3.5243  -0.1236
 R6C  CAK   C  CH2   0  -0.442   0.7379   4.8484  -0.7389
 R6C  CAI   C  CH3   0  -0.660   1.0519   4.7424  -2.2248
 R6C  NAS   N  NH1   0  -0.655   1.3715   2.5680  -0.2044
 R6C  CAT   C  CR6   0   0.597   1.2282   1.2283  -0.1576
 R6C  NAU   N  N     0  -0.514   2.3451   0.5032  -0.0953
 R6C  CAV   C  CR56  0   0.495   2.1087  -0.8006  -0.0824
 R6C  NAW   N  NR5   0  -0.499   3.0153  -1.8134  -0.0271
 R6C  CAZ   C  CH1   0  -0.134   4.4673  -1.6811   0.0536
 R6C  CAY   C  CH3   0  -0.648   4.9716  -2.1631   1.4066
 R6C  CBA   C  CH3   0  -0.654   5.1411  -2.3964  -1.1081
 R6C  CAX   C  CR15  0   0.093   2.2892  -2.9755  -0.0246
 R6C  CAN   C  CR56  0  -0.048   0.8639  -1.4258  -0.1152
 R6C  NAO   N  N     0  -0.449   1.0039  -2.7914  -0.0769
 R6C  NAL   N  N     0  -0.529  -0.0300   0.7475  -0.1933
 R6C  CAM   C  CR6   0   0.514  -0.2253  -0.5500  -0.1667
 R6C  OAJ   O  O2    0  -0.453  -1.4516  -1.0449  -0.1785
 R6C  CAD   C  CH2   0  -0.248  -2.5496  -0.1202  -0.1818
 R6C  CAE   C  CR6   0   0.088  -3.8030  -0.9320  -0.0708
 R6C  CAG   C  CR16  0  -0.291  -4.2929  -1.3037   1.1784
 R6C  CAH   C  CR16  0  -0.242  -5.4446  -2.0708   1.2844
 R6C  CAF   C  CR16  0  -0.262  -6.1179  -2.4757   0.1385
 R6C  CAC   C  CR16  0  -0.242  -5.6354  -2.1102  -1.1113
 R6C  CAB   C  CR16  0  -0.293  -4.4823  -1.3435  -1.2132
 R6C  HAP   H  HOH1  0   0.456   0.4794   4.2016   3.0244
 R6C  HAQ1  H  HCH2  0   0.195  -1.1037   4.3572   1.2731
 R6C  HAQ2  H  HCH2  0   0.210  -0.5926   2.7125   1.6547
 R6C  HAR   H  HCH1  0   0.247  -0.5475   3.1391  -0.7159
 R6C  HAK1  H  HCH2  0   0.227   1.6070   5.2311  -0.1968
 R6C  HAK2  H  HCH2  0   0.232  -0.0609   5.5784  -0.5876
 R6C  HAI1  H  HCH3  0   0.223   1.8637   4.0408  -2.4184
 R6C  HAI2  H  HCH3  0   0.219   0.1802   4.4011  -2.7865
 R6C  HAI3  H  HCH3  0   0.231   1.3478   5.7098  -2.6310
 R6C  HAS   H  HNH1  0   0.384   2.3064   2.9079  -0.0437
 R6C  HAZ   H  HCH1  0   0.268   4.6606  -0.6112  -0.0356
 R6C  HAY1  H  HCH3  0   0.230   4.7998  -3.2328   1.5370
 R6C  HAY2  H  HCH3  0   0.243   6.0439  -1.9870   1.4878
 R6C  HAY3  H  HCH3  0   0.244   4.4787  -1.6347   2.2224
 R6C  HBA1  H  HCH3  0   0.229   4.9890  -3.4759  -1.0618
 R6C  HBA2  H  HCH3  0   0.246   4.7642  -2.0367  -2.0651
 R6C  HBA3  H  HCH3  0   0.245   6.2152  -2.2160  -1.0768
 R6C  HAX   H  HCR5  0   0.288   2.7723  -3.9406   0.0185
 R6C  HAD1  H  HCH2  0   0.251  -2.4515   0.5744   0.6547
 R6C  HAD2  H  HCH2  0   0.249  -2.5374   0.4664  -1.1028
 R6C  HAG   H  HCR6  0   0.255  -3.7745  -0.9869   2.0758
 R6C  HAH   H  HCR6  0   0.259  -5.8198  -2.3472   2.2611
 R6C  HAF   H  HCR6  0   0.259  -7.0183  -3.0710   0.2202
 R6C  HAC   H  HCR6  0   0.258  -6.1585  -2.4184  -2.0074
 R6C  HAB   H  HCR6  0   0.256  -4.1108  -1.0588  -2.1904

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
 R6C  OAP  CAQ   single    1.409  0.020  1.409
 R6C  OAP  HAP   single    0.850  0.020  0.980
 R6C  CAQ  CAR   single    1.523  0.020  1.523
 R6C  CAQ  HAQ1  single    0.970  0.020  1.090
 R6C  CAQ  HAQ2  single    0.970  0.020  1.090
 R6C  CAR  CAK   single    1.528  0.020  1.528
 R6C  CAR  NAS   single    1.449  0.020  1.449
 R6C  CAR  HAR   single    0.970  0.020  1.090
 R6C  CAK  CAI   single    1.522  0.020  1.522
 R6C  CAK  HAK1  single    0.970  0.020  1.090
 R6C  CAK  HAK2  single    0.970  0.020  1.090
 R6C  CAI  HAI1  single    0.970  0.020  1.090
 R6C  CAI  HAI2  single    0.970  0.020  1.090
 R6C  CAI  HAI3  single    0.970  0.020  1.090
 R6C  NAS  CAT   single    1.348  0.020  1.348
 R6C  NAS  HAS   single    0.860  0.020  1.020
 R6C  CAT  NAU   aromatic  1.333  0.020  1.333
 R6C  CAT  NAL   aromatic  1.347  0.020  1.347
 R6C  NAU  CAV   aromatic  1.325  0.020  1.325
 R6C  CAV  NAW   aromatic  1.360  0.020  1.360
 R6C  CAV  CAN   aromatic  1.393  0.020  1.393
 R6C  NAW  CAZ   single    1.460  0.020  1.460
 R6C  NAW  CAX   aromatic  1.370  0.020  1.370
 R6C  CAZ  CAY   single    1.522  0.020  1.522
 R6C  CAZ  CBA   single    1.522  0.020  1.522
 R6C  CAZ  HAZ   single    0.970  0.020  1.090
 R6C  CAY  HAY1  single    0.970  0.020  1.090
 R6C  CAY  HAY2  single    0.970  0.020  1.090
 R6C  CAY  HAY3  single    0.970  0.020  1.090
 R6C  CBA  HBA1  single    0.970  0.020  1.090
 R6C  CBA  HBA2  single    0.970  0.020  1.090
 R6C  CBA  HBA3  single    0.970  0.020  1.090
 R6C  CAX  NAO   aromatic  1.300  0.020  1.300
 R6C  CAX  HAX   single    0.930  0.020  1.080
 R6C  CAN  NAO   aromatic  1.373  0.020  1.373
 R6C  CAN  CAM   aromatic  1.399  0.020  1.399
 R6C  NAL  CAM   aromatic  1.312  0.020  1.312
 R6C  CAM  OAJ   single    1.322  0.020  1.322
 R6C  OAJ  CAD   single    1.436  0.020  1.436
 R6C  CAD  CAE   single    1.497  0.020  1.497
 R6C  CAD  HAD1  single    0.970  0.020  1.090
 R6C  CAD  HAD2  single    0.970  0.020  1.090
 R6C  CAE  CAG   aromatic  1.392  0.020  1.392
 R6C  CAE  CAB   aromatic  1.391  0.020  1.391
 R6C  CAG  CAH   aromatic  1.388  0.020  1.388
 R6C  CAG  HAG   single    0.930  0.020  1.080
 R6C  CAH  CAF   aromatic  1.389  0.020  1.389
 R6C  CAH  HAH   single    0.930  0.020  1.080
 R6C  CAF  CAC   aromatic  1.389  0.020  1.389
 R6C  CAF  HAF   single    0.930  0.020  1.080
 R6C  CAC  CAB   aromatic  1.388  0.020  1.388
 R6C  CAC  HAC   single    0.930  0.020  1.080
 R6C  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
 R6C  HAP   OAP  CAQ   108.18  3.000
 R6C  HAQ2  CAQ  HAQ1  106.91  3.000
 R6C  HAQ2  CAQ  CAR   108.72  3.000
 R6C  HAQ1  CAQ  CAR   108.29  3.000
 R6C  HAQ2  CAQ  OAP   111.58  3.000
 R6C  HAQ1  CAQ  OAP   111.91  3.000
 R6C  CAR   CAQ  OAP   109.31  3.000
 R6C  HAR   CAR  NAS   107.97  3.000
 R6C  HAR   CAR  CAK   108.22  3.000
 R6C  NAS   CAR  CAK   109.17  3.000
 R6C  HAR   CAR  CAQ   106.41  3.000
 R6C  NAS   CAR  CAQ   112.21  3.000
 R6C  CAK   CAR  CAQ   112.65  3.000
 R6C  HAK2  CAK  HAK1  106.18  3.000
 R6C  HAK2  CAK  CAI   109.42  3.000
 R6C  HAK1  CAK  CAI   110.14  3.000
 R6C  HAK2  CAK  CAR   107.89  3.000
 R6C  HAK1  CAK  CAR   109.78  3.000
 R6C  CAI   CAK  CAR   113.18  3.000
 R6C  HAI3  CAI  HAI2  107.61  3.000
 R6C  HAI3  CAI  HAI1  107.62  3.000
 R6C  HAI2  CAI  HAI1  107.58  3.000
 R6C  HAI3  CAI  CAK   110.97  3.000
 R6C  HAI2  CAI  CAK   111.05  3.000
 R6C  HAI1  CAI  CAK   111.82  3.000
 R6C  HAS   NAS  CAT   115.36  3.000
 R6C  HAS   NAS  CAR   117.60  3.000
 R6C  CAT   NAS  CAR   125.07  3.000
 R6C  NAL   CAT  NAU   126.12  3.000
 R6C  NAL   CAT  NAS   116.93  3.000
 R6C  NAU   CAT  NAS   116.94  3.000
 R6C  CAV   NAU  CAT   112.71  3.000
 R6C  CAN   CAV  NAW   105.20  3.000
 R6C  CAN   CAV  NAU   126.92  3.000
 R6C  NAW   CAV  NAU   127.88  3.000
 R6C  CAX   NAW  CAZ   127.13  3.000
 R6C  CAX   NAW  CAV   106.16  3.000
 R6C  CAZ   NAW  CAV   126.69  3.000
 R6C  HAZ   CAZ  CBA   108.67  3.000
 R6C  HAZ   CAZ  CAY   108.93  3.000
 R6C  CBA   CAZ  CAY   112.52  3.000
 R6C  HAZ   CAZ  NAW   105.10  3.000
 R6C  CBA   CAZ  NAW   110.83  3.000
 R6C  CAY   CAZ  NAW   110.48  3.000
 R6C  HAY3  CAY  HAY2  108.12  3.000
 R6C  HAY3  CAY  HAY1  108.34  3.000
 R6C  HAY2  CAY  HAY1  107.72  3.000
 R6C  HAY3  CAY  CAZ   111.22  3.000
 R6C  HAY2  CAY  CAZ   109.94  3.000
 R6C  HAY1  CAY  CAZ   111.37  3.000
 R6C  HBA3  CBA  HBA2  108.15  3.000
 R6C  HBA3  CBA  HBA1  107.46  3.000
 R6C  HBA2  CBA  HBA1  108.40  3.000
 R6C  HBA3  CBA  CAZ   109.68  3.000
 R6C  HBA2  CBA  CAZ   111.24  3.000
 R6C  HBA1  CBA  CAZ   111.77  3.000
 R6C  HAX   CAX  NAO   124.79  3.000
 R6C  HAX   CAX  NAW   121.39  3.000
 R6C  NAO   CAX  NAW   113.83  3.000
 R6C  CAM   CAN  NAO   134.68  3.000
 R6C  CAM   CAN  CAV   114.55  3.000
 R6C  NAO   CAN  CAV   110.77  3.000
 R6C  CAN   NAO  CAX   104.05  3.000
 R6C  CAM   NAL  CAT   119.42  3.000
 R6C  OAJ   CAM  NAL   120.52  3.000
 R6C  OAJ   CAM  CAN   119.21  3.000
 R6C  NAL   CAM  CAN   120.27  3.000
 R6C  CAD   OAJ  CAM   117.92  3.000
 R6C  HAD2  CAD  HAD1  107.66  3.000
 R6C  HAD2  CAD  CAE   111.29  3.000
 R6C  HAD1  CAD  CAE   111.30  3.000
 R6C  HAD2  CAD  OAJ   109.84  3.000
 R6C  HAD1  CAD  OAJ   109.84  3.000
 R6C  CAE   CAD  OAJ   106.91  3.000
 R6C  CAB   CAE  CAG   119.07  3.000
 R6C  CAB   CAE  CAD   120.54  3.000
 R6C  CAG   CAE  CAD   120.38  3.000
 R6C  HAG   CAG  CAH   119.69  3.000
 R6C  HAG   CAG  CAE   119.77  3.000
 R6C  CAH   CAG  CAE   120.53  3.000
 R6C  HAH   CAH  CAF   120.13  3.000
 R6C  HAH   CAH  CAG   119.85  3.000
 R6C  CAF   CAH  CAG   120.02  3.000
 R6C  HAF   CAF  CAC   120.11  3.000
 R6C  HAF   CAF  CAH   120.08  3.000
 R6C  CAC   CAF  CAH   119.82  3.000
 R6C  HAC   CAC  CAB   119.86  3.000
 R6C  HAC   CAC  CAF   120.15  3.000
 R6C  CAB   CAC  CAF   119.99  3.000
 R6C  HAB   CAB  CAC   119.74  3.000
 R6C  HAB   CAB  CAE   119.70  3.000
 R6C  CAC   CAB  CAE   120.56  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
 R6C  CONST_01  NAW   CAV  NAU  CAT   180.00   0.0  0
 R6C  CONST_02  CAN   CAV  NAU  CAT     0.00   0.0  0
 R6C  CONST_03  CAN   CAM  NAL  CAT     0.00   0.0  0
 R6C  CONST_04  CAM   NAL  CAT  NAU     0.00   0.0  0
 R6C  CONST_05  CAX   NAW  CAV  NAU   180.00   0.0  0
 R6C  CONST_06  NAO   CAN  CAV  NAU   180.00   0.0  0
 R6C  CONST_07  CAM   CAN  CAV  NAU     0.00   0.0  0
 R6C  CONST_08  NAL   CAT  NAU  CAV     0.00   0.0  0
 R6C  CONST_09  NAO   CAX  NAW  CAV     0.00   0.0  0
 R6C  CONST_10  CAX   NAO  CAN  CAV     0.00   0.0  0
 R6C  CONST_11  NAL   CAM  CAN  CAV     0.00   0.0  0
 R6C  CONST_12  NAO   CAN  CAV  NAW     0.00   0.0  0
 R6C  CONST_13  CAM   CAN  CAV  NAW   180.00   0.0  0
 R6C  CONST_14  CAN   NAO  CAX  NAW     0.00   0.0  0
 R6C  CONST_15  CAN   CAV  NAW  CAX     0.00   0.0  0
 R6C  CONST_16  CAM   CAN  NAO  CAX   180.00   0.0  0
 R6C  CONST_17  NAL   CAM  CAN  NAO   180.00   0.0  0
 R6C  CONST_18  CAF   CAH  CAG  CAE     0.00   0.0  0
 R6C  CONST_19  CAF   CAC  CAB  CAE     0.00   0.0  0
 R6C  CONST_20  CAC   CAB  CAE  CAG     0.00   0.0  0
 R6C  CONST_21  CAC   CAF  CAH  CAG     0.00   0.0  0
 R6C  CONST_22  CAB   CAE  CAG  CAH     0.00   0.0  0
 R6C  CONST_23  CAB   CAC  CAF  CAH     0.00   0.0  0
 R6C  CONST_24  CAV   NAU  CAT  NAS   180.00   0.0  0
 R6C  CONST_25  CAM   NAL  CAT  NAS   180.00   0.0  0
 R6C  CONST_26  OAJ   CAM  NAL  CAT   180.00   0.0  0
 R6C  CONST_27  CAZ   NAW  CAV  NAU     0.00   0.0  0
 R6C  CONST_28  OAJ   CAM  CAN  CAV   180.00   0.0  0
 R6C  CONST_29  CAN   CAV  NAW  CAZ   180.00   0.0  0
 R6C  CONST_30  NAO   CAX  NAW  CAZ   180.00   0.0  0
 R6C  CONST_31  OAJ   CAM  CAN  NAO     0.00   0.0  0
 R6C  CONST_32  CAH   CAG  CAE  CAD   180.00   0.0  0
 R6C  CONST_33  CAC   CAB  CAE  CAD   180.00   0.0  0
 R6C  CONST_34  HAX   CAX  NAW  CAV   180.00   0.0  0
 R6C  CONST_35  HAH   CAH  CAG  CAE   180.00   0.0  0
 R6C  CONST_36  HAC   CAC  CAB  CAE   180.00   0.0  0
 R6C  CONST_37  HAB   CAB  CAE  CAG   180.00   0.0  0
 R6C  CONST_38  HAF   CAF  CAH  CAG   180.00   0.0  0
 R6C  CONST_39  HAG   CAG  CAH  CAF   180.00   0.0  0
 R6C  CONST_40  NAU   CAT  NAS  CAR   180.00   0.0  0
 R6C  CONST_41  NAL   CAT  NAS  CAR     0.00   0.0  0
 R6C  CONST_42  HAS   NAS  CAT  NAU     0.00   0.0  0
 R6C  Var_01    CAY   CAZ  NAW  CAV   112.18  30.0  2
 R6C  Var_02    CAE   CAD  OAJ  CAM  -175.00  30.0  3
 R6C  Var_03    CAG   CAE  CAD  OAJ    86.38  30.0  2
 R6C  Var_04    HAY1  CAY  CAZ  NAW    65.17  30.0  3
 R6C  Var_05    HBA1  CBA  CAZ  NAW   -65.66  30.0  3
 R6C  Var_06    HAI1  CAI  CAK  CAR   -61.10  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
 R6C  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
 R6C  plan-1  CAD  0.020
 R6C  plan-1  CAE  0.020
 R6C  plan-1  CAG  0.020
 R6C  plan-1  CAH  0.020
 R6C  plan-1  CAF  0.020
 R6C  plan-1  CAC  0.020
 R6C  plan-1  CAB  0.020
 R6C  plan-1  HAG  0.020
 R6C  plan-1  HAH  0.020
 R6C  plan-1  HAF  0.020
 R6C  plan-1  HAC  0.020
 R6C  plan-1  HAB  0.020
 R6C  plan-2  NAS  0.020
 R6C  plan-2  CAT  0.020
 R6C  plan-2  NAU  0.020
 R6C  plan-2  CAV  0.020
 R6C  plan-2  NAW  0.020
 R6C  plan-2  CAZ  0.020
 R6C  plan-2  CAX  0.020
 R6C  plan-2  CAN  0.020
 R6C  plan-2  NAO  0.020
 R6C  plan-2  NAL  0.020
 R6C  plan-2  CAM  0.020
 R6C  plan-2  OAJ  0.020
 R6C  plan-2  HAX  0.020
 R6C  plan-3  CAR  0.020
 R6C  plan-3  NAS  0.020
 R6C  plan-3  CAT  0.020
 R6C  plan-3  HAS  0.020

