# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 16:41:37 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCC(CC1)Nc2nc(Nc3ccc(cc3)N4CCOCC4)nc5[nH]cnc25
#
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
 AD5  AD5  N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine  ligand  56  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AD5
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
 AD5  CAK   C  CH2   0  -0.476   7.1493   1.4304  2.1239
 AD5  CAG   C  CH2   0  -0.452   5.8573   0.8969  2.7301
 AD5  CAF   C  CH2   0  -0.427   5.9306  -0.6261  2.9164
 AD5  CAH   C  CH2   0  -0.454   7.3630  -1.0996  3.2076
 AD5  CAL   C  CH2   0  -0.453   8.1466  -0.0250  3.9494
 AD5  CBB   C  CH1   0  -0.056   8.3581   1.2035  3.0490
 AD5  N6    N  NH1   0  -0.669   8.6194   2.4025  3.8268
 AD5  C6    C  CR6   0   0.537   9.7790   2.6750  4.4313
 AD5  N1    N  N     0  -0.542  10.8235   1.8655  4.2520
 AD5  C5    C  CR56  0  -0.060   9.9450   3.8102  5.2488
 AD5  N7    N  N     0  -0.446   9.0987   4.8214  5.6333
 AD5  C8    C  CR15  0   0.089   9.8278   5.5741  6.4027
 AD5  N9    N  NR15  0  -0.656  11.1065   5.1141  6.5438
 AD5  C4    C  CR56  0   0.475  11.2046   3.9752  5.8068
 AD5  N3    N  N     0  -0.523  12.2573   3.1810  5.6452
 AD5  C2    C  CR6   0   0.581  11.9838   2.1467  4.8481
 AD5  N2    N  NH1   0  -0.774  13.0399   1.3044  4.6518
 AD5  CAV   C  CR6   0   0.335  13.1653   0.1155  3.9378
 AD5  CAB   C  CR16  0  -0.346  14.4011  -0.5398  4.0181
 AD5  CAD   C  CR16  0  -0.313  14.6341  -1.7289  3.3595
 AD5  CAA   C  CR16  0  -0.317  12.1781  -0.4763  3.1547
 AD5  CAC   C  CR16  0  -0.346  12.4241  -1.6679  2.4804
 AD5  CAW   C  CR6   0   0.342  13.6467  -2.3322  2.5684
 AD5  NBC   N  NT    0  -0.520  13.8946  -3.5615  1.9445
 AD5  CAM   C  CH2   0  -0.329  12.7868  -4.2005  1.2638
 AD5  CAI   C  CH2   0  -0.183  13.1485  -5.6345  0.9228
 AD5  OAU   O  O2    0  -0.483  14.3255  -5.7153  0.1530
 AD5  CAJ   C  CH2   0  -0.186  15.4049  -5.1201  0.8364
 AD5  CAN   C  CH2   0  -0.322  15.1242  -3.6686  1.1713
 AD5  HAK1  H  HCH2  0   0.242   7.3362   0.9209  1.1752
 AD5  HAK2  H  HCH2  0   0.245   7.0640   2.4915  1.8784
 AD5  HAG1  H  HCH2  0   0.221   5.6722   1.3871  3.6908
 AD5  HAG2  H  HCH2  0   0.236   5.0090   1.1598  2.0952
 AD5  HBB   H  HCH1  0   0.252   9.2372   1.0321  2.4235
 AD5  HAF1  H  HCH2  0   0.224   5.2683  -0.9246  3.7323
 AD5  HAF2  H  HCH2  0   0.223   5.5583  -1.1276  2.0204
 AD5  HAH1  H  HCH2  0   0.235   7.3442  -2.0249  3.7863
 AD5  HAH2  H  HCH2  0   0.220   7.8792  -1.3397  2.2728
 AD5  HAL1  H  HCH2  0   0.223   7.5948   0.2753  4.8459
 AD5  HAL2  H  HCH2  0   0.241   9.1122  -0.4004  4.2929
 AD5  H6    H  HNH1  0   0.397   7.8389   2.9983  4.0565
 AD5  H8    H  HCR5  0   0.284   9.4978   6.4750  6.8962
 AD5  H9    H  HNR5  0   0.420  11.8325   5.5376  7.1005
 AD5  H2    H  HNH1  0   0.400  13.8646   1.5886  5.1573
 AD5  HAB   H  HCR6  0   0.262  15.1943  -0.1154  4.6237
 AD5  HAA   H  HCR6  0   0.301  11.2130  -0.0080  3.0579
 AD5  HAD   H  HCR6  0   0.260  15.6004  -2.2000  3.4853
 AD5  HAC   H  HCR6  0   0.261  11.6230  -2.0666  1.8730
 AD5  HAM1  H  HCH2  0   0.253  11.9131  -4.2213  1.9180
 AD5  HAM2  H  HCH2  0   0.214  12.4969  -3.6613  0.3479
 AD5  HAN1  H  HCH2  0   0.217  15.0617  -3.0754  0.2460
 AD5  HAN2  H  HCH2  0   0.255  15.9691  -3.2845  1.7414
 AD5  HAI1  H  HCH2  0   0.203  13.2586  -6.2093  1.8532
 AD5  HAI2  H  HCH2  0   0.240  12.3440  -6.0882  0.3421
 AD5  HAJ1  H  HCH2  0   0.204  15.6235  -5.6691  1.7635
 AD5  HAJ2  H  HCH2  0   0.240  16.2808  -5.1863  0.1896

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
 AD5  CAK  CAG   single    1.524  0.020  1.524
 AD5  CAK  CBB   single    1.539  0.020  1.539
 AD5  CAG  CAF   single    1.536  0.020  1.536
 AD5  CAF  CAH   single    1.536  0.020  1.536
 AD5  CAH  CAL   single    1.523  0.020  1.523
 AD5  CAL  CBB   single    1.538  0.020  1.538
 AD5  CBB  N6    single    1.453  0.020  1.453
 AD5  N6   C6    single    1.336  0.020  1.336
 AD5  C6   N1    aromatic  1.334  0.020  1.334
 AD5  C6   C5    aromatic  1.409  0.020  1.409
 AD5  N1   C2    aromatic  1.334  0.020  1.334
 AD5  C5   N7    aromatic  1.374  0.020  1.374
 AD5  C5   C4    aromatic  1.388  0.020  1.388
 AD5  N7   C8    aromatic  1.300  0.020  1.300
 AD5  C8   N9    aromatic  1.366  0.020  1.366
 AD5  N9   C4    aromatic  1.360  0.020  1.360
 AD5  C4   N3    aromatic  1.329  0.020  1.329
 AD5  N3   C2    aromatic  1.334  0.020  1.334
 AD5  C2   N2    single    1.365  0.020  1.365
 AD5  N2   CAV   single    1.392  0.020  1.392
 AD5  CAV  CAB   aromatic  1.401  0.020  1.401
 AD5  CAV  CAA   aromatic  1.392  0.020  1.392
 AD5  CAB  CAD   aromatic  1.379  0.020  1.379
 AD5  CAD  CAW   aromatic  1.402  0.020  1.402
 AD5  CAA  CAC   aromatic  1.391  0.020  1.391
 AD5  CAC  CAW   aromatic  1.394  0.020  1.394
 AD5  CAW  NBC   single    1.401  0.020  1.401
 AD5  NBC  CAM   single    1.449  0.020  1.449
 AD5  NBC  CAN   single    1.456  0.020  1.456
 AD5  CAM  CAI   single    1.518  0.020  1.518
 AD5  CAI  OAU   single    1.409  0.020  1.409
 AD5  OAU  CAJ   single    1.409  0.020  1.409
 AD5  CAJ  CAN   single    1.516  0.020  1.516
 AD5  CAK  HAK1  single    0.970  0.020  1.090
 AD5  CAK  HAK2  single    0.970  0.020  1.090
 AD5  CAG  HAG1  single    0.970  0.020  1.090
 AD5  CAG  HAG2  single    0.970  0.020  1.090
 AD5  CBB  HBB   single    0.970  0.020  1.090
 AD5  CAF  HAF1  single    0.970  0.020  1.090
 AD5  CAF  HAF2  single    0.970  0.020  1.090
 AD5  CAH  HAH1  single    0.970  0.020  1.090
 AD5  CAH  HAH2  single    0.970  0.020  1.090
 AD5  CAL  HAL1  single    0.970  0.020  1.090
 AD5  CAL  HAL2  single    0.970  0.020  1.090
 AD5  N6   H6    single    0.860  0.020  1.020
 AD5  C8   H8    single    0.930  0.020  1.080
 AD5  N9   H9    single    0.860  0.020  1.020
 AD5  N2   H2    single    0.860  0.020  1.020
 AD5  CAB  HAB   single    0.930  0.020  1.080
 AD5  CAA  HAA   single    0.930  0.020  1.080
 AD5  CAD  HAD   single    0.930  0.020  1.080
 AD5  CAC  HAC   single    0.930  0.020  1.080
 AD5  CAM  HAM1  single    0.970  0.020  1.090
 AD5  CAM  HAM2  single    0.970  0.020  1.090
 AD5  CAN  HAN1  single    0.970  0.020  1.090
 AD5  CAN  HAN2  single    0.970  0.020  1.090
 AD5  CAI  HAI1  single    0.970  0.020  1.090
 AD5  CAI  HAI2  single    0.970  0.020  1.090
 AD5  CAJ  HAJ1  single    0.970  0.020  1.090
 AD5  CAJ  HAJ2  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
 AD5  HAK2  CAK  HAK1  105.73  3.000
 AD5  HAK2  CAK  CBB   109.85  3.000
 AD5  HAK1  CAK  CBB   108.59  3.000
 AD5  HAK2  CAK  CAG   111.30  3.000
 AD5  HAK1  CAK  CAG   109.09  3.000
 AD5  CBB   CAK  CAG   112.04  3.000
 AD5  HAG2  CAG  HAG1  105.73  3.000
 AD5  HAG2  CAG  CAF   110.27  3.000
 AD5  HAG1  CAG  CAF   110.23  3.000
 AD5  HAG2  CAG  CAK   110.08  3.000
 AD5  HAG1  CAG  CAK   109.63  3.000
 AD5  CAF   CAG  CAK   110.79  3.000
 AD5  HAF2  CAF  HAF1  106.29  3.000
 AD5  HAF2  CAF  CAH   109.38  3.000
 AD5  HAF1  CAF  CAH   109.84  3.000
 AD5  HAF2  CAF  CAG   109.84  3.000
 AD5  HAF1  CAF  CAG   109.43  3.000
 AD5  CAH   CAF  CAG   111.90  3.000
 AD5  HAH2  CAH  HAH1  105.96  3.000
 AD5  HAH2  CAH  CAL   109.16  3.000
 AD5  HAH1  CAH  CAL   110.41  3.000
 AD5  HAH2  CAH  CAF   110.20  3.000
 AD5  HAH1  CAH  CAF   110.22  3.000
 AD5  CAL   CAH  CAF   110.77  3.000
 AD5  HAL2  CAL  HAL1  106.42  3.000
 AD5  HAL2  CAL  CBB   109.72  3.000
 AD5  HAL1  CAL  CBB   109.25  3.000
 AD5  HAL2  CAL  CAH   111.46  3.000
 AD5  HAL1  CAL  CAH   109.46  3.000
 AD5  CBB   CAL  CAH   110.44  3.000
 AD5  HBB   CBB  N6    106.94  3.000
 AD5  HBB   CBB  CAL   108.69  3.000
 AD5  N6    CBB  CAL   111.75  3.000
 AD5  HBB   CBB  CAK   108.12  3.000
 AD5  N6    CBB  CAK   109.97  3.000
 AD5  CAL   CBB  CAK   111.21  3.000
 AD5  H6    N6   C6    116.63  3.000
 AD5  H6    N6   CBB   118.06  3.000
 AD5  C6    N6   CBB   124.53  3.000
 AD5  C5    C6   N1    118.35  3.000
 AD5  C5    C6   N6    121.96  3.000
 AD5  N1    C6   N6    119.69  3.000
 AD5  C2    N1   C6    119.54  3.000
 AD5  C4    C5   N7    111.05  3.000
 AD5  C4    C5   C6    115.86  3.000
 AD5  N7    C5   C6    133.09  3.000
 AD5  C8    N7   C5    104.26  3.000
 AD5  H8    C8   N9    121.34  3.000
 AD5  H8    C8   N7    125.63  3.000
 AD5  N9    C8   N7    113.02  3.000
 AD5  H9    N9   C4    126.80  3.000
 AD5  H9    N9   C8    126.13  3.000
 AD5  C4    N9   C8    107.06  3.000
 AD5  N3    C4   N9    128.58  3.000
 AD5  N3    C4   C5    126.82  3.000
 AD5  N9    C4   C5    104.60  3.000
 AD5  C2    N3   C4    111.94  3.000
 AD5  N2    C2   N3    113.93  3.000
 AD5  N2    C2   N1    118.58  3.000
 AD5  N3    C2   N1    127.48  3.000
 AD5  H2    N2   CAV   115.09  3.000
 AD5  H2    N2   C2    112.76  3.000
 AD5  CAV   N2   C2    132.09  3.000
 AD5  CAA   CAV  CAB   117.31  3.000
 AD5  CAA   CAV  N2    125.98  3.000
 AD5  CAB   CAV  N2    116.71  3.000
 AD5  HAB   CAB  CAD   118.72  3.000
 AD5  HAB   CAB  CAV   119.61  3.000
 AD5  CAD   CAB  CAV   121.67  3.000
 AD5  HAD   CAD  CAW   120.47  3.000
 AD5  HAD   CAD  CAB   118.08  3.000
 AD5  CAW   CAD  CAB   121.44  3.000
 AD5  HAA   CAA  CAC   119.17  3.000
 AD5  HAA   CAA  CAV   120.07  3.000
 AD5  CAC   CAA  CAV   120.75  3.000
 AD5  HAC   CAC  CAW   120.63  3.000
 AD5  HAC   CAC  CAA   117.19  3.000
 AD5  CAW   CAC  CAA   122.19  3.000
 AD5  NBC   CAW  CAC   123.04  3.000
 AD5  NBC   CAW  CAD   120.30  3.000
 AD5  CAC   CAW  CAD   116.63  3.000
 AD5  CAN   NBC  CAM   111.33  3.000
 AD5  CAN   NBC  CAW   116.77  3.000
 AD5  CAM   NBC  CAW   117.45  3.000
 AD5  HAM2  CAM  HAM1  107.28  3.000
 AD5  HAM2  CAM  CAI   109.78  3.000
 AD5  HAM1  CAM  CAI   107.90  3.000
 AD5  HAM2  CAM  NBC   112.09  3.000
 AD5  HAM1  CAM  NBC   109.80  3.000
 AD5  CAI   CAM  NBC   109.88  3.000
 AD5  HAI2  CAI  HAI1  107.87  3.000
 AD5  HAI2  CAI  OAU   107.55  3.000
 AD5  HAI1  CAI  OAU   110.42  3.000
 AD5  HAI2  CAI  CAM   109.68  3.000
 AD5  HAI1  CAI  CAM   109.13  3.000
 AD5  OAU   CAI  CAM   112.09  3.000
 AD5  CAJ   OAU  CAI   110.53  3.000
 AD5  HAJ2  CAJ  HAJ1  108.06  3.000
 AD5  HAJ2  CAJ  CAN   109.74  3.000
 AD5  HAJ1  CAJ  CAN   109.19  3.000
 AD5  HAJ2  CAJ  OAU   107.57  3.000
 AD5  HAJ1  CAJ  OAU   110.51  3.000
 AD5  CAN   CAJ  OAU   111.70  3.000
 AD5  HAN2  CAN  HAN1  107.09  3.000
 AD5  HAN2  CAN  CAJ   108.05  3.000
 AD5  HAN1  CAN  CAJ   109.93  3.000
 AD5  HAN2  CAN  NBC   110.55  3.000
 AD5  HAN1  CAN  NBC   111.02  3.000
 AD5  CAJ   CAN  NBC   110.12  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
 AD5  CONST_01  N3   C2   N1   C6      0.00   0.0  0
 AD5  CONST_02  C8   N7   C5   C6    180.00   0.0  0
 AD5  CONST_03  N9   C4   C5   C6    180.00   0.0  0
 AD5  CONST_04  N3   C4   C5   C6      0.00   0.0  0
 AD5  CONST_05  N7   C5   C6   N1    180.00   0.0  0
 AD5  CONST_06  C4   C5   C6   N1      0.00   0.0  0
 AD5  CONST_07  C4   N3   C2   N1      0.00   0.0  0
 AD5  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 AD5  CONST_09  N9   C8   N7   C5      0.00   0.0  0
 AD5  CONST_10  C8   N9   C4   C5      0.00   0.0  0
 AD5  CONST_11  C2   N3   C4   C5      0.00   0.0  0
 AD5  CONST_12  N9   C4   C5   N7      0.00   0.0  0
 AD5  CONST_13  N3   C4   C5   N7    180.00   0.0  0
 AD5  CONST_14  C4   N9   C8   N7      0.00   0.0  0
 AD5  CONST_15  C4   C5   N7   C8      0.00   0.0  0
 AD5  CONST_16  N3   C4   N9   C8    180.00   0.0  0
 AD5  CONST_17  C2   N3   C4   N9    180.00   0.0  0
 AD5  CONST_18  CAW  CAD  CAB  CAV     0.00   0.0  0
 AD5  CONST_19  CAW  CAC  CAA  CAV     0.00   0.0  0
 AD5  CONST_20  CAC  CAA  CAV  CAB     0.00   0.0  0
 AD5  CONST_21  CAC  CAW  CAD  CAB     0.00   0.0  0
 AD5  CONST_22  CAA  CAV  CAB  CAD     0.00   0.0  0
 AD5  CONST_23  CAA  CAC  CAW  CAD     0.00   0.0  0
 AD5  CONST_24  NBC  CAW  CAD  CAB   180.00   0.0  0
 AD5  CONST_25  NBC  CAW  CAC  CAA   180.00   0.0  0
 AD5  CONST_26  C2   N1   C6   N6    180.00   0.0  0
 AD5  CONST_27  N7   C5   C6   N6      0.00   0.0  0
 AD5  CONST_28  C4   C5   C6   N6    180.00   0.0  0
 AD5  CONST_29  N2   C2   N1   C6    180.00   0.0  0
 AD5  CONST_30  N2   C2   N3   C4    180.00   0.0  0
 AD5  CONST_31  CAD  CAB  CAV  N2    180.00   0.0  0
 AD5  CONST_32  CAC  CAA  CAV  N2    180.00   0.0  0
 AD5  CONST_33  N1   C6   N6   CBB     0.00   0.0  0
 AD5  CONST_34  C5   C6   N6   CBB   180.00   0.0  0
 AD5  CONST_35  H8   C8   N7   C5    180.00   0.0  0
 AD5  CONST_36  H9   N9   C4   C5    180.00   0.0  0
 AD5  CONST_37  HAD  CAD  CAB  CAV   180.00   0.0  0
 AD5  CONST_38  HAC  CAC  CAA  CAV   180.00   0.0  0
 AD5  CONST_39  HAA  CAA  CAV  CAB   180.00   0.0  0
 AD5  CONST_40  HAB  CAB  CAV  CAA   180.00   0.0  0
 AD5  CONST_41  H6   N6   C6   N1    180.00   0.0  0
 AD5  Var_01    CAH  CAF  CAG  CAK    31.49  30.0  1
 AD5  Var_02    CAL  CAH  CAF  CAG    30.40  30.0  1
 AD5  Var_03    CBB  CAK  CAG  CAF   -63.27  30.0  1
 AD5  Var_04    CBB  CAL  CAH  CAF   -66.25  30.0  1
 AD5  Var_05    CAM  NBC  CAW  CAD   173.38  30.0  2
 AD5  Var_06    CAI  CAM  NBC  CAW  -167.50  30.0  1
 AD5  Var_07    CAJ  CAN  NBC  CAW   166.93  30.0  1
 AD5  Var_08    OAU  CAI  CAM  NBC   -56.20  30.0  1
 AD5  Var_09    OAU  CAJ  CAN  NBC    56.20  30.0  1
 AD5  Var_10    CAN  CAJ  OAU  CAI   -58.08  30.0  1
 AD5  Var_11    CAV  N2   C2   N1     -1.85  30.0  2
 AD5  Var_12    CAB  CAV  N2   C2   -176.25  30.0  2

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
 AD5  chir_01  CBB  CAK  CAL  N6  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
 AD5  plan-1  N2   0.020
 AD5  plan-1  CAV  0.020
 AD5  plan-1  CAB  0.020
 AD5  plan-1  CAD  0.020
 AD5  plan-1  CAA  0.020
 AD5  plan-1  CAC  0.020
 AD5  plan-1  CAW  0.020
 AD5  plan-1  NBC  0.020
 AD5  plan-1  HAB  0.020
 AD5  plan-1  HAA  0.020
 AD5  plan-1  HAD  0.020
 AD5  plan-1  HAC  0.020
 AD5  plan-2  N6   0.020
 AD5  plan-2  C6   0.020
 AD5  plan-2  N1   0.020
 AD5  plan-2  C5   0.020
 AD5  plan-2  N7   0.020
 AD5  plan-2  C8   0.020
 AD5  plan-2  N9   0.020
 AD5  plan-2  C4   0.020
 AD5  plan-2  N3   0.020
 AD5  plan-2  C2   0.020
 AD5  plan-2  N2   0.020
 AD5  plan-2  H8   0.020
 AD5  plan-2  H9   0.020
 AD5  plan-3  CBB  0.020
 AD5  plan-3  N6   0.020
 AD5  plan-3  C6   0.020
 AD5  plan-3  H6   0.020

