# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 21:21:34 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)c1cccc(NC(=O)CCCCCNc2ncnc3[nH]cnc23)c1
#
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
 FXG  FXG  N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide  ligand  60  31  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FXG
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
 FXG  O18   O  O     0  -0.469   -1.5197  -0.4344  -0.0410
 FXG  C16   C  C     0   0.559   -1.3053   0.7591  -0.1569
 FXG  C15   C  CH2   0  -0.590    0.0429   1.2994  -0.5781
 FXG  C14   C  CH2   0  -0.416    1.2101   0.5290   0.0258
 FXG  C13   C  CH2   0  -0.422    2.5493   1.0310  -0.4973
 FXG  C12   C  CH2   0  -0.473    3.7289   0.2687   0.0901
 FXG  C11   C  CH2   0  -0.235    5.0541   0.7706  -0.4585
 FXG  N10   N  NH1   0  -0.662    6.1511  -0.0059   0.0790
 FXG  C6    C  CR6   0   0.501    7.4372   0.2538  -0.1675
 FXG  C1    C  CR56  0  -0.007    8.4764  -0.5771   0.2982
 FXG  C2    C  CR56  0   0.460    9.7675  -0.1889  -0.0278
 FXG  N9    N  NR15  0  -0.644   10.5646  -1.1449   0.5211
 FXG  C8    C  CR15  0   0.103    9.7443  -2.0408   1.1351
 FXG  N7    N  N     0  -0.448    8.4819  -1.7383   1.0259
 FXG  N3    N  N     0  -0.449   10.1150   0.8911  -0.7301
 FXG  C4    C  CR16  0   0.039    9.0593   1.5879  -1.1073
 FXG  N5    N  N     0  -0.490    7.7713   1.3370  -0.8758
 FXG  N17   N  NH1   0  -0.752   -2.2490   1.7156   0.0501
 FXG  C19   C  CR6   0   0.393   -3.5978   1.5678   0.3834
 FXG  C20   C  CR16  0  -0.341   -4.2836   2.7251   0.7629
 FXG  C21   C  CR16  0  -0.231   -5.6270   2.6729   1.0846
 FXG  C22   C  CR16  0  -0.317   -6.3202   1.4723   1.0227
 FXG  C23   C  CR6   0  -0.015   -5.6459   0.3182   0.6389
 FXG  C24   C  CR16  0  -0.346   -4.2872   0.3581   0.3371
 FXG  C25   C  C     0   0.529   -6.3280  -1.0121   0.5439
 FXG  O27   O  O     0  -0.494   -5.7180  -2.0573   0.7317
 FXG  N26   N  NH1   0  -0.653   -7.6305  -0.9820   0.2283
 FXG  C28   C  CH2   0  -0.235   -8.4115  -2.1876   0.0340
 FXG  C29   C  CH2   0  -0.467   -9.8644  -1.8463  -0.2513
 FXG  C30   C  CH2   0  -0.423  -10.7020  -3.0912  -0.5155
 FXG  C31   C  CH3   0  -0.661  -12.1596  -2.7628  -0.8056
 FXG  H15   H  HCH2  0   0.275    0.0850   1.2293  -1.6710
 FXG  H15A  H  HCH2  0   0.257    0.1319   2.3621  -0.3405
 FXG  H14   H  HCH2  0   0.230    1.1841   0.6209   1.1155
 FXG  H14A  H  HCH2  0   0.230    1.1073  -0.5344  -0.2001
 FXG  H13   H  HCH2  0   0.221    2.5675   0.9430  -1.5888
 FXG  H13A  H  HCH2  0   0.222    2.6553   2.0977  -0.2753
 FXG  H12   H  HCH2  0   0.233    3.7245   0.3627   1.1803
 FXG  H12A  H  HCH2  0   0.230    3.6209  -0.7975  -0.1350
 FXG  H11   H  HCH2  0   0.228    5.0484   0.7125  -1.5521
 FXG  H11A  H  HCH2  0   0.234    5.1894   1.8236  -0.2015
 FXG  HN10  H  HNH1  0   0.402    5.9358  -0.8658   0.5579
 FXG  H8    H  HCR5  0   0.289   10.1389  -2.9028   1.6503
 FXG  H4    H  HCR6  0   0.249    9.2601   2.4847  -1.6844
 FXG  HN17  H  HNH1  0   0.416   -1.9360   2.6711  -0.0297
 FXG  H20   H  HCR6  0   0.276   -3.7569   3.6711   0.8079
 FXG  H21   H  HCR6  0   0.268   -6.1362   3.5771   1.3899
 FXG  H22   H  HCR6  0   0.262   -7.3674   1.4482   1.2953
 FXG  H24   H  HCR6  0   0.280   -3.7852  -0.5519   0.0536
 FXG  HN26  H  HNH1  0   0.406   -8.0421  -0.1096  -0.0608
 FXG  H28   H  HCH2  0   0.229   -7.9973  -2.7717  -0.7941
 FXG  H28A  H  HCH2  0   0.235   -8.3442  -2.8133   0.9270
 FXG  H29   H  HCH2  0   0.230  -10.2830  -1.2927   0.5950
 FXG  H29A  H  HCH2  0   0.227   -9.9210  -1.1825  -1.1204
 FXG  H30A  H  HCH2  0   0.218  -10.2759  -3.6403  -1.3603
 FXG  H31B  H  HCH3  0   0.219  -12.6292  -2.2614   0.0423
 FXG  H31A  H  HCH3  0   0.218  -12.2501  -2.1028  -1.6704
 FXG  HN9   H  HNR5  0   0.425   11.5714  -1.1894   0.4807
 FXG  H30B  H  HCH2  0   0.219  -10.6394  -3.7613   0.3466
 FXG  H31C  H  HCH3  0   0.229  -12.7357  -3.6641  -1.0166

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
 FXG  C16  O18   double    1.218  0.020  1.218
 FXG  N17  C16   single    1.360  0.020  1.360
 FXG  C16  C15   single    1.512  0.020  1.512
 FXG  C15  C14   single    1.523  0.020  1.523
 FXG  C15  H15   single    0.970  0.020  1.090
 FXG  C15  H15A  single    0.970  0.020  1.090
 FXG  C13  C14   single    1.523  0.020  1.523
 FXG  C14  H14   single    0.970  0.020  1.090
 FXG  C14  H14A  single    0.970  0.020  1.090
 FXG  C12  C13   single    1.522  0.020  1.522
 FXG  C13  H13   single    0.970  0.020  1.090
 FXG  C13  H13A  single    0.970  0.020  1.090
 FXG  C11  C12   single    1.520  0.020  1.520
 FXG  C12  H12   single    0.970  0.020  1.090
 FXG  C12  H12A  single    0.970  0.020  1.090
 FXG  N10  C11   single    1.447  0.020  1.447
 FXG  C11  H11   single    0.970  0.020  1.090
 FXG  C11  H11A  single    0.970  0.020  1.090
 FXG  C6   N10   single    1.335  0.020  1.335
 FXG  N10  HN10  single    0.860  0.020  1.020
 FXG  C1   C6    aromatic  1.410  0.020  1.410
 FXG  C6   N5    aromatic  1.337  0.020  1.337
 FXG  C2   C1    aromatic  1.387  0.020  1.387
 FXG  N7   C1    aromatic  1.370  0.020  1.370
 FXG  N9   C2    aromatic  1.360  0.020  1.360
 FXG  C2   N3    aromatic  1.334  0.020  1.334
 FXG  N9   C8    aromatic  1.361  0.020  1.361
 FXG  C8   N7    aromatic  1.303  0.020  1.303
 FXG  C8   H8    single    0.930  0.020  1.080
 FXG  N3   C4    aromatic  1.320  0.020  1.320
 FXG  C4   N5    aromatic  1.332  0.020  1.332
 FXG  C4   H4    single    0.930  0.020  1.080
 FXG  C19  N17   single    1.397  0.020  1.397
 FXG  N17  HN17  single    0.860  0.020  1.020
 FXG  C24  C19   aromatic  1.393  0.020  1.393
 FXG  C20  C19   aromatic  1.398  0.020  1.398
 FXG  C21  C20   aromatic  1.382  0.020  1.382
 FXG  C20  H20   single    0.930  0.020  1.080
 FXG  C22  C21   aromatic  1.388  0.020  1.388
 FXG  C21  H21   single    0.930  0.020  1.080
 FXG  C22  C23   aromatic  1.391  0.020  1.391
 FXG  C22  H22   single    0.930  0.020  1.080
 FXG  C25  C23   single    1.498  0.020  1.498
 FXG  C23  C24   aromatic  1.392  0.020  1.392
 FXG  C24  H24   single    0.930  0.020  1.080
 FXG  N26  C25   single    1.341  0.020  1.341
 FXG  C25  O27   double    1.225  0.020  1.225
 FXG  C28  N26   single    1.449  0.020  1.449
 FXG  N26  HN26  single    0.860  0.020  1.020
 FXG  C29  C28   single    1.520  0.020  1.520
 FXG  C28  H28   single    0.970  0.020  1.090
 FXG  C28  H28A  single    0.970  0.020  1.090
 FXG  C29  C30   single    1.524  0.020  1.524
 FXG  C29  H29   single    0.970  0.020  1.090
 FXG  C29  H29A  single    0.970  0.020  1.090
 FXG  C31  C30   single    1.522  0.020  1.522
 FXG  C30  H30A  single    0.970  0.020  1.090
 FXG  C31  H31B  single    0.970  0.020  1.090
 FXG  C31  H31A  single    0.970  0.020  1.090
 FXG  N9   HN9   single    0.860  0.020  1.020
 FXG  C30  H30B  single    0.970  0.020  1.090
 FXG  C31  H31C  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
 FXG  N17   C16  C15   114.20  3.000
 FXG  C15   C16  O18   122.24  3.000
 FXG  N17   C16  O18   123.55  3.000
 FXG  H15A  C15  H15   106.02  3.000
 FXG  H15A  C15  C14   110.08  3.000
 FXG  H15   C15  C14   109.48  3.000
 FXG  H15A  C15  C16   111.07  3.000
 FXG  H15   C15  C16   106.81  3.000
 FXG  C14   C15  C16   113.08  3.000
 FXG  H14A  C14  H14   106.59  3.000
 FXG  H14A  C14  C13   109.44  3.000
 FXG  H14   C14  C13   109.60  3.000
 FXG  H14A  C14  C15   109.78  3.000
 FXG  H14   C14  C15   109.52  3.000
 FXG  C13   C14  C15   111.77  3.000
 FXG  H13A  C13  H13   106.19  3.000
 FXG  H13A  C13  C12   109.55  3.000
 FXG  H13   C13  C12   109.35  3.000
 FXG  H13A  C13  C14   109.68  3.000
 FXG  H13   C13  C14   109.30  3.000
 FXG  C12   C13  C14   112.57  3.000
 FXG  H12A  C12  H12   106.74  3.000
 FXG  H12A  C12  C11   109.47  3.000
 FXG  H12   C12  C11   109.56  3.000
 FXG  H12A  C12  C13   109.38  3.000
 FXG  H12   C12  C13   109.78  3.000
 FXG  C11   C12  C13   111.78  3.000
 FXG  H11A  C11  H11   106.66  3.000
 FXG  H11A  C11  N10   109.63  3.000
 FXG  H11   C11  N10   110.26  3.000
 FXG  H11A  C11  C12   109.97  3.000
 FXG  H11   C11  C12   109.78  3.000
 FXG  N10   C11  C12   110.47  3.000
 FXG  HN10  N10  C6    117.36  3.000
 FXG  HN10  N10  C11   118.19  3.000
 FXG  C6    N10  C11   123.86  3.000
 FXG  N5    C6   C1    117.93  3.000
 FXG  N5    C6   N10   119.75  3.000
 FXG  C1    C6   N10   122.31  3.000
 FXG  N7    C1   C2    110.99  3.000
 FXG  N7    C1   C6    132.68  3.000
 FXG  C2    C1   C6    116.33  3.000
 FXG  N3    C2   N9    128.95  3.000
 FXG  N3    C2   C1    126.35  3.000
 FXG  N9    C2   C1    104.71  3.000
 FXG  HN9   N9   C8    126.21  3.000
 FXG  HN9   N9   C2    126.85  3.000
 FXG  C8    N9   C2    106.94  3.000
 FXG  H8    C8   N7    125.44  3.000
 FXG  H8    C8   N9    121.39  3.000
 FXG  N7    C8   N9    113.17  3.000
 FXG  C8    N7   C1    104.19  3.000
 FXG  C4    N3   C2    111.68  3.000
 FXG  H4    C4   N5    115.28  3.000
 FXG  H4    C4   N3    116.11  3.000
 FXG  N5    C4   N3    128.61  3.000
 FXG  C4    N5   C6    119.10  3.000
 FXG  HN17  N17  C19   114.75  3.000
 FXG  HN17  N17  C16   116.05  3.000
 FXG  C19   N17  C16   129.19  3.000
 FXG  C24   C19  C20   119.03  3.000
 FXG  C20   C19  N17   116.80  3.000
 FXG  C24   C19  N17   124.17  3.000
 FXG  H20   C20  C21   119.72  3.000
 FXG  H20   C20  C19   119.71  3.000
 FXG  C21   C20  C19   120.58  3.000
 FXG  H21   C21  C22   120.04  3.000
 FXG  H21   C21  C20   119.44  3.000
 FXG  C22   C21  C20   120.52  3.000
 FXG  H22   C22  C23   121.34  3.000
 FXG  H22   C22  C21   119.43  3.000
 FXG  C23   C22  C21   119.21  3.000
 FXG  C25   C23  C24   117.14  3.000
 FXG  C24   C23  C22   120.61  3.000
 FXG  C25   C23  C22   122.25  3.000
 FXG  H24   C24  C23   119.18  3.000
 FXG  H24   C24  C19   120.78  3.000
 FXG  C23   C24  C19   120.04  3.000
 FXG  N26   C25  O27   122.63  3.000
 FXG  O27   C25  C23   121.42  3.000
 FXG  N26   C25  C23   115.94  3.000
 FXG  HN26  N26  C28   117.50  3.000
 FXG  HN26  N26  C25   118.96  3.000
 FXG  C28   N26  C25   122.44  3.000
 FXG  H28A  C28  H28   106.82  3.000
 FXG  H28A  C28  C29   109.93  3.000
 FXG  H28   C28  C29   109.85  3.000
 FXG  H28A  C28  N26   109.49  3.000
 FXG  H28   C28  N26   109.96  3.000
 FXG  C29   C28  N26   110.71  3.000
 FXG  H29A  C29  H29   106.70  3.000
 FXG  H29A  C29  C30   109.22  3.000
 FXG  H29   C29  C30   109.71  3.000
 FXG  H29A  C29  C28   109.55  3.000
 FXG  H29   C29  C28   109.52  3.000
 FXG  C30   C29  C28   112.01  3.000
 FXG  H30B  C30  H30A  106.20  3.000
 FXG  H30B  C30  C31   109.71  3.000
 FXG  H30A  C30  C31   109.52  3.000
 FXG  H30B  C30  C29   109.42  3.000
 FXG  H30A  C30  C29   109.26  3.000
 FXG  C31   C30  C29   112.53  3.000
 FXG  H31C  C31  H31A  107.62  3.000
 FXG  H31C  C31  H31B  107.63  3.000
 FXG  H31A  C31  H31B  107.59  3.000
 FXG  H31C  C31  C30   111.38  3.000
 FXG  H31A  C31  C30   111.14  3.000
 FXG  H31B  C31  C30   111.30  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
 FXG  CONST_01  N9    C2   C1   C6    180.00   0.0  0
 FXG  CONST_02  N3    C2   C1   C6      0.00   0.0  0
 FXG  CONST_03  C8    N7   C1   C6    180.00   0.0  0
 FXG  CONST_04  N3    C4   N5   C6      0.00   0.0  0
 FXG  CONST_05  C4    N5   C6   C1      0.00   0.0  0
 FXG  CONST_06  C8    N9   C2   C1      0.00   0.0  0
 FXG  CONST_07  C4    N3   C2   C1      0.00   0.0  0
 FXG  CONST_08  N9    C8   N7   C1      0.00   0.0  0
 FXG  CONST_09  N5    C6   C1   C2      0.00   0.0  0
 FXG  CONST_10  C8    N7   C1   C2      0.00   0.0  0
 FXG  CONST_11  N7    C8   N9   C2      0.00   0.0  0
 FXG  CONST_12  N5    C4   N3   C2      0.00   0.0  0
 FXG  CONST_13  N7    C1   C2   N9      0.00   0.0  0
 FXG  CONST_14  C4    N3   C2   N9    180.00   0.0  0
 FXG  CONST_15  N3    C2   N9   C8    180.00   0.0  0
 FXG  CONST_16  N5    C6   C1   N7    180.00   0.0  0
 FXG  CONST_17  N3    C2   C1   N7    180.00   0.0  0
 FXG  CONST_18  C22   C23  C24  C19     0.00   0.0  0
 FXG  CONST_19  C22   C21  C20  C19     0.00   0.0  0
 FXG  CONST_20  C23   C24  C19  C20     0.00   0.0  0
 FXG  CONST_21  C23   C22  C21  C20     0.00   0.0  0
 FXG  CONST_22  C24   C19  C20  C21     0.00   0.0  0
 FXG  CONST_23  C24   C23  C22  C21     0.00   0.0  0
 FXG  CONST_24  C2    C1   C6   N10   180.00   0.0  0
 FXG  CONST_25  N7    C1   C6   N10     0.00   0.0  0
 FXG  CONST_26  C4    N5   C6   N10   180.00   0.0  0
 FXG  CONST_27  C23   C24  C19  N17   180.00   0.0  0
 FXG  CONST_28  C21   C20  C19  N17   180.00   0.0  0
 FXG  CONST_29  C25   C23  C24  C19   180.00   0.0  0
 FXG  CONST_30  C25   C23  C22  C21   180.00   0.0  0
 FXG  CONST_31  H4    C4   N5   C6    180.00   0.0  0
 FXG  CONST_32  HN9   N9   C2   C1    180.00   0.0  0
 FXG  CONST_33  H8    C8   N7   C1    180.00   0.0  0
 FXG  CONST_34  H21   C21  C20  C19   180.00   0.0  0
 FXG  CONST_35  H24   C24  C19  C20   180.00   0.0  0
 FXG  CONST_36  H22   C22  C21  C20   180.00   0.0  0
 FXG  CONST_37  H20   C20  C21  C22   180.00   0.0  0
 FXG  CONST_38  C24   C19  N17  C16     0.00   0.0  0
 FXG  CONST_39  C20   C19  N17  C16   180.00   0.0  0
 FXG  CONST_40  C1    C6   N10  C11   180.00   0.0  0
 FXG  CONST_41  N5    C6   N10  C11     0.00   0.0  0
 FXG  CONST_42  HN10  N10  C6   C1      0.00   0.0  0
 FXG  CONST_43  HN17  N17  C19  C20     0.00   0.0  0
 FXG  CONST_44  C19   N17  C16  O18     0.00   0.0  0
 FXG  CONST_45  C19   N17  C16  C15   180.00   0.0  0
 FXG  CONST_46  C28   N26  C25  C23   180.00   0.0  0
 FXG  CONST_47  HN26  N26  C25  C23     0.00   0.0  0
 FXG  CONST_48  C28   N26  C25  O27     0.00   0.0  0
 FXG  Var_01    N26   C25  C23  C22    30.06  30.0  2
 FXG  Var_02    C6    N10  C11  C12  -176.16  30.0  1
 FXG  Var_03    C14   C15  C16  O18   -38.68  30.0  3
 FXG  Var_04    C13   C14  C15  C16   175.79  30.0  3
 FXG  Var_05    C12   C13  C14  C15  -179.74  30.0  1
 FXG  Var_06    C11   C12  C13  C14   179.19  30.0  2
 FXG  Var_07    N10   C11  C12  C13  -177.83  30.0  2
 FXG  Var_08    C29   C28  N26  C25   177.43  30.0  1
 FXG  Var_09    C30   C29  C28  N26   177.72  30.0  2
 FXG  Var_10    C31   C30  C29  C28  -179.89  30.0  3
 FXG  Var_11    H31B  C31  C30  C29   -61.33  30.0  3

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
 FXG  plan-1  N17   0.020
 FXG  plan-1  C19   0.020
 FXG  plan-1  C20   0.020
 FXG  plan-1  C21   0.020
 FXG  plan-1  C22   0.020
 FXG  plan-1  C23   0.020
 FXG  plan-1  C24   0.020
 FXG  plan-1  C25   0.020
 FXG  plan-1  H20   0.020
 FXG  plan-1  H21   0.020
 FXG  plan-1  H22   0.020
 FXG  plan-1  H24   0.020
 FXG  plan-2  N10   0.020
 FXG  plan-2  C6    0.020
 FXG  plan-2  C1    0.020
 FXG  plan-2  C2    0.020
 FXG  plan-2  N9    0.020
 FXG  plan-2  C8    0.020
 FXG  plan-2  N7    0.020
 FXG  plan-2  N3    0.020
 FXG  plan-2  C4    0.020
 FXG  plan-2  N5    0.020
 FXG  plan-2  H8    0.020
 FXG  plan-2  H4    0.020
 FXG  plan-2  HN9   0.020
 FXG  plan-3  O18   0.020
 FXG  plan-3  C16   0.020
 FXG  plan-3  C15   0.020
 FXG  plan-3  N17   0.020
 FXG  plan-3  C19   0.020
 FXG  plan-3  HN17  0.020
 FXG  plan-4  C23   0.020
 FXG  plan-4  C25   0.020
 FXG  plan-4  O27   0.020
 FXG  plan-4  N26   0.020
 FXG  plan-4  C28   0.020
 FXG  plan-4  HN26  0.020
 FXG  plan-5  C11   0.020
 FXG  plan-5  N10   0.020
 FXG  plan-5  C6    0.020
 FXG  plan-5  HN10  0.020

