# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 11:10:29 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(OCC2CCCCC2)c3[nH]c(nc3n1)c4cccc(c4)[S](N)(=O)=O
#
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
 G6T  G6T  3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide  ligand  50  28  .  2021-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G6T
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
 G6T  N1    N  N     0  -0.517  -2.7118  -2.4358   0.0823
 G6T  C2    C  CR6   0   0.519  -1.7743  -3.4096   0.1226
 G6T  N2    N  NH2   0  -0.824  -2.2539  -4.6728   0.2277
 G6T  N3    N  N     0  -0.498  -0.4607  -3.2444   0.1048
 G6T  C4    C  CR56  0   0.325  -0.0781  -1.9671   0.0470
 G6T  C5    C  CR56  0   0.116  -0.9647  -0.8946   0.0061
 G6T  C6    C  CR6   0   0.538  -2.3292  -1.1844   0.0199
 G6T  O6    O  O2    0  -0.464  -3.1995  -0.1949  -0.0355
 G6T  N7    N  NR15  0  -0.713  -0.1833   0.2285  -0.0515
 G6T  C8    C  CR5   0   0.512   1.0990  -0.1959  -0.0407
 G6T  N9    N  N     0  -0.492   1.1996  -1.5084   0.0168
 G6T  CAL   C  CH2   0  -0.145  -4.5969  -0.5121  -0.0609
 G6T  CAM   C  CH1   0  -0.284  -5.3806   0.7654  -0.2818
 G6T  CAN   C  CH2   0  -0.424  -6.8574   0.4118  -0.4682
 G6T  CAO   C  CH2   0  -0.432  -7.7092   1.6551  -0.6995
 G6T  CAP   C  CH2   0  -0.429  -7.5361   2.6658   0.4291
 G6T  CAQ   C  CH2   0  -0.433  -6.0662   3.0205   0.6269
 G6T  CAR   C  CH2   0  -0.415  -5.2141   1.7747   0.8546
 G6T  CAS   C  CR6   0   0.021   2.2519   0.7004  -0.0884
 G6T  CAT   C  CR16  0  -0.285   2.1205   2.0874  -0.1667
 G6T  CAU   C  CR16  0  -0.226   3.2408   2.8996  -0.2177
 G6T  CAV   C  CR16  0  -0.237   4.5126   2.3460  -0.1943
 G6T  CAW   C  CR6   0  -0.183   4.6340   0.9669  -0.1101
 G6T  CAX   C  CR16  0  -0.261   3.5258   0.1397  -0.0586
 G6T  SAY   S  S     0   1.365   6.2454   0.2268  -0.0701
 G6T  OAZ   O  OS    0  -0.647   7.1919   1.2053  -0.5861
 G6T  NBA   N  NC2   0  -0.887   6.4276  -0.0459   1.5479
 G6T  OBB   O  OS    0  -0.661   6.1885  -1.0863  -0.6941
 G6T  HN2   H  HNH2  0   0.391  -3.2194  -4.8273  -0.0065
 G6T  HN2A  H  HNH2  0   0.390  -1.6248  -5.4275   0.0129
 G6T  HN7   H  HNR5  0   0.431  -0.5120   1.1804  -0.0918
 G6T  HAL   H  HCH2  0   0.240  -4.7930  -1.2260  -0.8647
 G6T  HALA  H  HCH2  0   0.227  -4.8837  -0.9842   0.8837
 G6T  HAM   H  HCH1  0   0.226  -5.0284   1.2264  -1.2137
 G6T  HAN   H  HCH2  0   0.231  -6.9718  -0.2826  -1.3053
 G6T  HANA  H  HCH2  0   0.212  -7.2188  -0.1132   0.4239
 G6T  HAO   H  HCH2  0   0.211  -7.4204   2.1174  -1.6496
 G6T  HAOA  H  HCH2  0   0.229  -8.7595   1.3715  -0.7994
 G6T  HAP   H  HCH2  0   0.227  -8.1199   3.5665   0.2241
 G6T  HAPA  H  HCH2  0   0.208  -7.9328   2.2414   1.3580
 G6T  HAQ   H  HCH2  0   0.210  -5.6986   3.5529  -0.2570
 G6T  HAQA  H  HCH2  0   0.228  -5.9517   3.7067   1.4694
 G6T  HAR   H  HCH2  0   0.207  -5.5127   1.3013   1.7980
 G6T  HARA  H  HCH2  0   0.232  -4.1652   2.0585   0.9664
 G6T  HAT   H  HCR6  0   0.262   1.1455   2.5558  -0.1930
 G6T  HAU   H  HCR6  0   0.283   3.1233   3.9723  -0.2804
 G6T  HAV   H  HCR6  0   0.291   5.3835   2.9845  -0.2424
 G6T  HAX   H  HCR6  0   0.286   3.6323  -0.9351   0.0006
 G6T  HNBA  H  HNC2  0   0.422   7.1259  -0.7617   1.7278
 G6T  HNBB  H  HNC2  0   0.418   6.6493   0.7990   2.0649

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
 G6T  N1   C2    aromatic  1.352  0.020  1.352
 G6T  N1   C6    aromatic  1.310  0.020  1.310
 G6T  C2   N2    single    1.355  0.020  1.355
 G6T  C2   N3    aromatic  1.324  0.020  1.324
 G6T  N3   C4    aromatic  1.335  0.020  1.335
 G6T  C4   C5    aromatic  1.392  0.020  1.392
 G6T  C4   N9    aromatic  1.358  0.020  1.358
 G6T  C5   C6    aromatic  1.395  0.020  1.395
 G6T  C5   N7    aromatic  1.369  0.020  1.369
 G6T  C6   O6    single    1.319  0.020  1.319
 G6T  O6   CAL   single    1.433  0.020  1.433
 G6T  N7   C8    aromatic  1.351  0.020  1.351
 G6T  C8   N9    aromatic  1.318  0.020  1.318
 G6T  C8   CAS   single    1.461  0.020  1.461
 G6T  CAL  CAM   single    1.515  0.020  1.515
 G6T  CAM  CAN   single    1.530  0.020  1.530
 G6T  CAM  CAR   single    1.529  0.020  1.529
 G6T  CAN  CAO   single    1.525  0.020  1.525
 G6T  CAO  CAP   single    1.525  0.020  1.525
 G6T  CAP  CAQ   single    1.525  0.020  1.525
 G6T  CAQ  CAR   single    1.526  0.020  1.526
 G6T  CAS  CAT   aromatic  1.395  0.020  1.395
 G6T  CAS  CAX   aromatic  1.392  0.020  1.392
 G6T  CAT  CAU   aromatic  1.385  0.020  1.385
 G6T  CAU  CAV   aromatic  1.387  0.020  1.387
 G6T  CAV  CAW   aromatic  1.387  0.020  1.387
 G6T  CAW  CAX   aromatic  1.384  0.020  1.384
 G6T  CAW  SAY   single    1.774  0.020  1.774
 G6T  SAY  OAZ   double    1.456  0.020  1.456
 G6T  SAY  NBA   single    1.651  0.020  1.651
 G6T  SAY  OBB   double    1.455  0.020  1.455
 G6T  N2   HN2   single    0.890  0.020  1.040
 G6T  N2   HN2A  single    0.890  0.020  1.040
 G6T  N7   HN7   single    0.860  0.020  1.020
 G6T  CAL  HAL   single    0.970  0.020  1.090
 G6T  CAL  HALA  single    0.970  0.020  1.090
 G6T  CAM  HAM   single    0.970  0.020  1.090
 G6T  CAN  HAN   single    0.970  0.020  1.090
 G6T  CAN  HANA  single    0.970  0.020  1.090
 G6T  CAO  HAO   single    0.970  0.020  1.090
 G6T  CAO  HAOA  single    0.970  0.020  1.090
 G6T  CAP  HAP   single    0.970  0.020  1.090
 G6T  CAP  HAPA  single    0.970  0.020  1.090
 G6T  CAQ  HAQ   single    0.970  0.020  1.090
 G6T  CAQ  HAQA  single    0.970  0.020  1.090
 G6T  CAR  HAR   single    0.970  0.020  1.090
 G6T  CAR  HARA  single    0.970  0.020  1.090
 G6T  CAT  HAT   single    0.930  0.020  1.080
 G6T  CAU  HAU   single    0.930  0.020  1.080
 G6T  CAV  HAV   single    0.930  0.020  1.080
 G6T  CAX  HAX   single    0.930  0.020  1.080
 G6T  NBA  HNBA  single    0.890  0.020  1.040
 G6T  NBA  HNBB  single    0.890  0.020  1.040

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
 G6T  C6    N1   C2    119.13  3.000
 G6T  N3    C2   N2    117.93  3.000
 G6T  N3    C2   N1    126.70  3.000
 G6T  N2    C2   N1    115.35  3.000
 G6T  HN2A  N2   HN2   115.83  3.000
 G6T  HN2A  N2   C2    117.48  3.000
 G6T  HN2   N2   C2    117.70  3.000
 G6T  C4    N3   C2    113.85  3.000
 G6T  N9    C4   C5    109.77  3.000
 G6T  N9    C4   N3    126.44  3.000
 G6T  C5    C4   N3    123.78  3.000
 G6T  N7    C5   C6    136.79  3.000
 G6T  N7    C5   C4    105.65  3.000
 G6T  C6    C5   C4    117.55  3.000
 G6T  O6    C6   C5    119.29  3.000
 G6T  O6    C6   N1    121.73  3.000
 G6T  C5    C6   N1    118.98  3.000
 G6T  CAL   O6   C6    118.56  3.000
 G6T  HN7   N7   C8    127.35  3.000
 G6T  HN7   N7   C5    126.17  3.000
 G6T  C8    N7   C5    106.48  3.000
 G6T  CAS   C8   N9    123.52  3.000
 G6T  CAS   C8   N7    123.79  3.000
 G6T  N9    C8   N7    112.70  3.000
 G6T  C8    N9   C4    105.40  3.000
 G6T  HALA  CAL  HAL   107.82  3.000
 G6T  HALA  CAL  CAM   110.74  3.000
 G6T  HAL   CAL  CAM   110.54  3.000
 G6T  HALA  CAL  O6    109.61  3.000
 G6T  HAL   CAL  O6    109.43  3.000
 G6T  CAM   CAL  O6    108.69  3.000
 G6T  HAM   CAM  CAR   108.59  3.000
 G6T  HAM   CAM  CAN   107.66  3.000
 G6T  CAR   CAM  CAN   110.38  3.000
 G6T  HAM   CAM  CAL   108.17  3.000
 G6T  CAR   CAM  CAL   113.08  3.000
 G6T  CAN   CAM  CAL   108.80  3.000
 G6T  HANA  CAN  HAN   106.51  3.000
 G6T  HANA  CAN  CAO   109.25  3.000
 G6T  HAN   CAN  CAO   110.07  3.000
 G6T  HANA  CAN  CAM   109.26  3.000
 G6T  HAN   CAN  CAM   109.94  3.000
 G6T  CAO   CAN  CAM   111.67  3.000
 G6T  HAOA  CAO  HAO   106.48  3.000
 G6T  HAOA  CAO  CAP   110.42  3.000
 G6T  HAO   CAO  CAP   109.41  3.000
 G6T  HAOA  CAO  CAN   109.83  3.000
 G6T  HAO   CAO  CAN   109.18  3.000
 G6T  CAP   CAO  CAN   111.39  3.000
 G6T  HAPA  CAP  HAP   106.55  3.000
 G6T  HAPA  CAP  CAQ   109.21  3.000
 G6T  HAP   CAP  CAQ   110.34  3.000
 G6T  HAPA  CAP  CAO   109.25  3.000
 G6T  HAP   CAP  CAO   110.30  3.000
 G6T  CAQ   CAP  CAO   111.08  3.000
 G6T  HAQA  CAQ  HAQ   106.36  3.000
 G6T  HAQA  CAQ  CAR   109.82  3.000
 G6T  HAQ   CAQ  CAR   109.25  3.000
 G6T  HAQA  CAQ  CAP   110.31  3.000
 G6T  HAQ   CAQ  CAP   109.38  3.000
 G6T  CAR   CAQ  CAP   111.57  3.000
 G6T  HARA  CAR  HAR   106.59  3.000
 G6T  HARA  CAR  CAQ   109.83  3.000
 G6T  HAR   CAR  CAQ   109.19  3.000
 G6T  HARA  CAR  CAM   110.61  3.000
 G6T  HAR   CAR  CAM   108.94  3.000
 G6T  CAQ   CAR  CAM   111.53  3.000
 G6T  CAX   CAS  CAT   119.19  3.000
 G6T  CAX   CAS  C8    118.32  3.000
 G6T  CAT   CAS  C8    122.50  3.000
 G6T  HAT   CAT  CAU   118.32  3.000
 G6T  HAT   CAT  CAS   121.09  3.000
 G6T  CAU   CAT  CAS   120.59  3.000
 G6T  HAU   CAU  CAV   119.78  3.000
 G6T  HAU   CAU  CAT   119.75  3.000
 G6T  CAV   CAU  CAT   120.47  3.000
 G6T  HAV   CAV  CAW   121.30  3.000
 G6T  HAV   CAV  CAU   120.14  3.000
 G6T  CAW   CAV  CAU   118.55  3.000
 G6T  SAY   CAW  CAX   118.51  3.000
 G6T  SAY   CAW  CAV   119.72  3.000
 G6T  CAX   CAW  CAV   121.78  3.000
 G6T  HAX   CAX  CAW   121.14  3.000
 G6T  HAX   CAX  CAS   119.44  3.000
 G6T  CAW   CAX  CAS   119.42  3.000
 G6T  OBB   SAY  NBA   106.00  3.000
 G6T  OBB   SAY  OAZ   118.69  3.000
 G6T  NBA   SAY  OAZ   112.74  3.000
 G6T  OBB   SAY  CAW   109.35  3.000
 G6T  NBA   SAY  CAW   101.03  3.000
 G6T  OAZ   SAY  CAW   107.59  3.000
 G6T  HNBB  NBA  HNBA  110.25  3.000
 G6T  HNBB  NBA  SAY   112.69  3.000
 G6T  HNBA  NBA  SAY   111.45  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
 G6T  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 G6T  CONST_02  C4    C5   C6   N1      0.00   0.0  0
 G6T  CONST_03  N7    C5   C6   N1    180.00   0.0  0
 G6T  CONST_04  C5    C6   N1   C2      0.00   0.0  0
 G6T  CONST_05  C5    C4   N3   C2      0.00   0.0  0
 G6T  CONST_06  N9    C4   N3   C2    180.00   0.0  0
 G6T  CONST_07  C6    N1   C2   N3      0.00   0.0  0
 G6T  CONST_08  C6    C5   C4   N3      0.00   0.0  0
 G6T  CONST_09  N7    C5   C4   N3    180.00   0.0  0
 G6T  CONST_10  C8    N9   C4   N3    180.00   0.0  0
 G6T  CONST_11  C8    N7   C5   C4      0.00   0.0  0
 G6T  CONST_12  N7    C8   N9   C4      0.00   0.0  0
 G6T  CONST_13  CAS   C8   N9   C4    180.00   0.0  0
 G6T  CONST_14  C8    N9   C4   C5      0.00   0.0  0
 G6T  CONST_15  N9    C8   N7   C5      0.00   0.0  0
 G6T  CONST_16  CAS   C8   N7   C5    180.00   0.0  0
 G6T  CONST_17  N9    C4   C5   C6    180.00   0.0  0
 G6T  CONST_18  C8    N7   C5   C6    180.00   0.0  0
 G6T  CONST_19  N9    C4   C5   N7      0.00   0.0  0
 G6T  CONST_20  CAT   CAS  C8   N7      0.00   0.0  0
 G6T  CONST_21  CAX   CAS  C8   N7    180.00   0.0  0
 G6T  CONST_22  CAU   CAT  CAS  C8    180.00   0.0  0
 G6T  CONST_23  CAW   CAX  CAS  C8    180.00   0.0  0
 G6T  CONST_24  CAT   CAS  C8   N9    180.00   0.0  0
 G6T  CONST_25  CAX   CAS  C8   N9      0.00   0.0  0
 G6T  CONST_26  CAV   CAU  CAT  CAS     0.00   0.0  0
 G6T  CONST_27  CAV   CAW  CAX  CAS     0.00   0.0  0
 G6T  CONST_28  CAW   CAX  CAS  CAT     0.00   0.0  0
 G6T  CONST_29  CAW   CAV  CAU  CAT     0.00   0.0  0
 G6T  CONST_30  CAX   CAS  CAT  CAU     0.00   0.0  0
 G6T  CONST_31  CAX   CAW  CAV  CAU     0.00   0.0  0
 G6T  CONST_32  O6    C6   N1   C2    180.00   0.0  0
 G6T  CONST_33  C6    N1   C2   N2    180.00   0.0  0
 G6T  CONST_34  C4    N3   C2   N2    180.00   0.0  0
 G6T  CONST_35  O6    C6   C5   C4    180.00   0.0  0
 G6T  CONST_36  N7    C5   C6   O6      0.00   0.0  0
 G6T  CONST_37  SAY   CAW  CAX  CAS   180.00   0.0  0
 G6T  CONST_38  SAY   CAW  CAV  CAU   180.00   0.0  0
 G6T  CONST_39  HN7   N7   C5   C4    180.00   0.0  0
 G6T  CONST_40  HAT   CAT  CAS  C8      0.00   0.0  0
 G6T  CONST_41  HAX   CAX  CAS  C8      0.00   0.0  0
 G6T  CONST_42  HAU   CAU  CAT  CAS   180.00   0.0  0
 G6T  CONST_43  HAV   CAV  CAU  CAT   180.00   0.0  0
 G6T  Var_01    CAP   CAO  CAN  CAM   -55.70  30.0  1
 G6T  Var_02    CAP   CAQ  CAR  CAM    55.51  30.0  1
 G6T  Var_03    CAQ   CAP  CAO  CAN    54.89  30.0  1
 G6T  Var_04    CAR   CAQ  CAP  CAO   -54.87  30.0  1
 G6T  Var_05    CAM   CAL  O6   C6   -173.68  30.0  3
 G6T  Var_06    OAZ   SAY  CAW  CAV   -19.01  30.0  2
 G6T  Var_07    HNBA  NBA  SAY  CAW   158.92  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
 G6T  chir_01  CAM  CAL  CAN  CAR  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
 G6T  plan-1  C8    0.020
 G6T  plan-1  CAS   0.020
 G6T  plan-1  CAT   0.020
 G6T  plan-1  CAU   0.020
 G6T  plan-1  CAV   0.020
 G6T  plan-1  CAW   0.020
 G6T  plan-1  CAX   0.020
 G6T  plan-1  SAY   0.020
 G6T  plan-1  HAT   0.020
 G6T  plan-1  HAU   0.020
 G6T  plan-1  HAV   0.020
 G6T  plan-1  HAX   0.020
 G6T  plan-2  N1    0.020
 G6T  plan-2  C2    0.020
 G6T  plan-2  N2    0.020
 G6T  plan-2  N3    0.020
 G6T  plan-2  C4    0.020
 G6T  plan-2  C5    0.020
 G6T  plan-2  C6    0.020
 G6T  plan-2  O6    0.020
 G6T  plan-2  N7    0.020
 G6T  plan-2  C8    0.020
 G6T  plan-2  N9    0.020
 G6T  plan-2  CAS   0.020
 G6T  plan-2  HN7   0.020
 G6T  plan-3  C2    0.020
 G6T  plan-3  N2    0.020
 G6T  plan-3  HN2   0.020
 G6T  plan-3  HN2A  0.020

