# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 09:44:50 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n([C@@H]3O[C@H](COCc4ccc(cc4)C#N)[C@@H](O)[C@H]3O)c(NCc5ccc6ncccc6c5)nc12
#
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
 3GO  3GO  5'-O-(4-cyanobenzyl)-8-[(quinolin-6-ylmethyl)amino]adenosine  ligand  66  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3GO
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
 3GO  C28   C  CR16  0  -0.382  -4.8141  -1.9158   1.6652
 3GO  C35   C  CR66  0   0.092  -5.6903  -2.9166   1.1860
 3GO  C40   C  CR16  0  -0.184  -6.0314  -4.0592   1.9407
 3GO  C39   C  CR16  0  -0.327  -6.8865  -4.9802   1.4045
 3GO  C38   C  CR16  0  -0.082  -7.3978  -4.7544   0.1099
 3GO  N37   N  N     0  -0.430  -7.1037  -3.7108  -0.6203
 3GO  C36   C  CR66  0   0.194  -6.2586  -2.7877  -0.1043
 3GO  C27   C  CR16  0  -0.280  -5.9299  -1.6508  -0.8797
 3GO  C26   C  CR16  0  -0.276  -5.0832  -0.6984  -0.3886
 3GO  C25   C  CR6   0   0.083  -4.5132  -0.8197   0.9030
 3GO  C24   C  CH2   0  -0.330  -3.6060   0.2596   1.4222
 3GO  N23   N  NH1   0  -0.707  -2.5149   0.4831   0.4943
 3GO  C6    C  CR5   0   0.732  -1.7711   1.6103   0.6188
 3GO  N7    N  N     0  -0.523  -1.9883   2.5557   1.4905
 3GO  C8    C  CR56  0   0.025  -1.0348   3.5037   1.2112
 3GO  C4    C  CR6   0   0.426  -0.7416   4.7447   1.7894
 3GO  N10   N  NH2   0  -0.822  -1.4278   5.2368   2.8340
 3GO  N1    N  N     0  -0.468   0.2837   5.4488   1.2927
 3GO  C2    C  CR16  0   0.034   0.9783   4.9455   0.2806
 3GO  N3    N  N     0  -0.456   0.7947   3.7899  -0.3405
 3GO  C9    C  CR56  0   0.499  -0.2269   3.1080   0.1604
 3GO  N5    N  NR5   0  -0.610  -0.7187   1.8860  -0.2364
 3GO  C11   C  CH1   0   0.169  -0.2614   1.0712  -1.3359
 3GO  O12   O  O2    0  -0.490   1.0297   0.5959  -1.0593
 3GO  C31   C  CH1   0  -0.048  -0.2084   1.7867  -2.6960
 3GO  O34   O  OH1   0  -0.671  -0.7203   0.9032  -3.6588
 3GO  C32   C  CH1   0  -0.041   1.2961   2.0035  -2.9164
 3GO  O33   O  OH1   0  -0.662   1.6672   1.9395  -4.2685
 3GO  C13   C  CH1   0   0.010   1.9094   0.8366  -2.1455
 3GO  C14   C  CH2   0  -0.142   3.2899   1.1521  -1.6285
 3GO  O15   O  O2    0  -0.486   3.8403  -0.0002  -1.0434
 3GO  C16   C  CH2   0  -0.161   5.1402   0.1928  -0.5618
 3GO  C17   C  CR6   0   0.058   5.7339  -1.1252  -0.1539
 3GO  C18   C  CR16  0  -0.290   5.3581  -2.3123  -0.7791
 3GO  C19   C  CR16  0  -0.226   5.9489  -3.5118  -0.4232
 3GO  C20   C  CR6   0  -0.010   6.9293  -3.5330   0.5683
 3GO  C29   C  CSP   0   0.054   7.5392  -4.7684   0.9383
 3GO  N30   N  NS    0  -0.255   8.0327  -5.7659   1.2381
 3GO  C21   C  CR16  0  -0.228   7.3129  -2.3511   1.2013
 3GO  C22   C  CR16  0  -0.291   6.7110  -1.1601   0.8385
 3GO  H28   H  HCR6  0   0.262  -4.3824  -2.0308   2.6534
 3GO  H40   H  HCR6  0   0.273  -5.6159  -4.1929   2.9320
 3GO  H39   H  HCR6  0   0.273  -7.1765  -5.8680   1.9491
 3GO  H38   H  HCR6  0   0.265  -8.0790  -5.4775  -0.3264
 3GO  H27   H  HCR6  0   0.261  -6.3648  -1.5523  -1.8661
 3GO  H26   H  HCR6  0   0.260  -4.8389   0.1659  -0.9939
 3GO  H24   H  HCH2  0   0.268  -4.1617   1.1941   1.5150
 3GO  H24A  H  HCH2  0   0.251  -3.2482   0.0014   2.4241
 3GO  HN23  H  HNH1  0   0.406  -2.0232  -0.3536   0.2173
 3GO  HN10  H  HNH2  0   0.403  -2.2984   4.8110   3.1011
 3GO  HN1A  H  HNH2  0   0.396  -1.2917   6.1981   3.0963
 3GO  H2    H  HCR6  0   0.248   1.7963   5.5582  -0.0826
 3GO  H11   H  HCH1  0   0.259  -0.9693   0.2430  -1.4202
 3GO  H31   H  HCH1  0   0.250  -0.7734   2.7263  -2.6799
 3GO  HO34  H  HOH1  0   0.449  -0.2049   1.0372  -4.4657
 3GO  H32   H  HCH1  0   0.266   1.5923   2.9485  -2.4560
 3GO  HO33  H  HOH1  0   0.469   1.6389   2.8275  -4.6382
 3GO  H13   H  HCH1  0   0.236   1.9562  -0.0470  -2.7979
 3GO  H14   H  HCH2  0   0.216   3.9068   1.4953  -2.4714
 3GO  H14A  H  HCH2  0   0.211   3.2295   1.9794  -0.9076
 3GO  H16   H  HCH2  0   0.232   5.7815   0.6417  -1.3355
 3GO  H16A  H  HCH2  0   0.229   5.1527   0.8862   0.2900
 3GO  H18   H  HCR6  0   0.271   4.6007  -2.3084  -1.5504
 3GO  H19   H  HCR6  0   0.284   5.6535  -4.4295  -0.9137
 3GO  H21   H  HCR6  0   0.285   8.0685  -2.3673   1.9747
 3GO  H22   H  HCR6  0   0.279   7.0043  -0.2463   1.3403

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
 3GO  C28  C35   aromatic  1.414  0.020  1.414
 3GO  C28  C25   aromatic  1.369  0.020  1.369
 3GO  C35  C40   aromatic  1.411  0.020  1.411
 3GO  C35  C36   aromatic  1.416  0.020  1.416
 3GO  C40  C39   aromatic  1.366  0.020  1.366
 3GO  C39  C38   aromatic  1.410  0.020  1.410
 3GO  C38  N37   aromatic  1.307  0.020  1.307
 3GO  N37  C36   aromatic  1.354  0.020  1.354
 3GO  C36  C27   aromatic  1.415  0.020  1.415
 3GO  C27  C26   aromatic  1.366  0.020  1.366
 3GO  C26  C25   aromatic  1.417  0.020  1.417
 3GO  C25  C24   single    1.502  0.020  1.502
 3GO  C24  N23   single    1.450  0.020  1.450
 3GO  N23  C6    single    1.356  0.020  1.356
 3GO  C6   N7    aromatic  1.304  0.020  1.304
 3GO  C6   N5    aromatic  1.384  0.020  1.384
 3GO  N7   C8    aromatic  1.373  0.020  1.373
 3GO  C8   C4    aromatic  1.400  0.020  1.400
 3GO  C8   C9    aromatic  1.383  0.020  1.383
 3GO  C4   N10   single    1.343  0.020  1.343
 3GO  C4   N1    aromatic  1.339  0.020  1.339
 3GO  N1   C2    aromatic  1.327  0.020  1.327
 3GO  C2   N3    aromatic  1.325  0.020  1.325
 3GO  N3   C9    aromatic  1.326  0.020  1.326
 3GO  C9   N5    aromatic  1.376  0.020  1.376
 3GO  N5   C11   single    1.443  0.020  1.443
 3GO  C11  O12   single    1.403  0.020  1.403
 3GO  C11  C31   single    1.538  0.020  1.538
 3GO  O12  C13   single    1.418  0.020  1.418
 3GO  C31  O34   single    1.403  0.020  1.403
 3GO  C31  C32   single    1.536  0.020  1.536
 3GO  C32  O33   single    1.404  0.020  1.404
 3GO  C32  C13   single    1.527  0.020  1.527
 3GO  C13  C14   single    1.508  0.020  1.508
 3GO  C14  O15   single    1.405  0.020  1.405
 3GO  O15  C16   single    1.400  0.020  1.400
 3GO  C16  C17   single    1.502  0.020  1.502
 3GO  C17  C18   aromatic  1.393  0.020  1.393
 3GO  C17  C22   aromatic  1.393  0.020  1.393
 3GO  C18  C19   aromatic  1.384  0.020  1.384
 3GO  C19  C20   aromatic  1.395  0.020  1.395
 3GO  C20  C29   single    1.427  0.020  1.427
 3GO  C20  C21   aromatic  1.395  0.020  1.395
 3GO  C29  N30   triple    1.153  0.020  1.153
 3GO  C21  C22   aromatic  1.383  0.020  1.383
 3GO  C28  H28   single    0.930  0.020  1.080
 3GO  C40  H40   single    0.930  0.020  1.080
 3GO  C39  H39   single    0.930  0.020  1.080
 3GO  C38  H38   single    0.930  0.020  1.080
 3GO  C27  H27   single    0.930  0.020  1.080
 3GO  C26  H26   single    0.930  0.020  1.080
 3GO  C24  H24   single    0.970  0.020  1.090
 3GO  C24  H24A  single    0.970  0.020  1.090
 3GO  N23  HN23  single    0.890  0.020  1.040
 3GO  N10  HN10  single    0.890  0.020  1.040
 3GO  N10  HN1A  single    0.890  0.020  1.040
 3GO  C2   H2    single    0.930  0.020  1.080
 3GO  C11  H11   single    0.970  0.020  1.090
 3GO  C31  H31   single    0.970  0.020  1.090
 3GO  O34  HO34  single    0.850  0.020  0.980
 3GO  C32  H32   single    0.970  0.020  1.090
 3GO  O33  HO33  single    0.850  0.020  0.980
 3GO  C13  H13   single    0.970  0.020  1.090
 3GO  C14  H14   single    0.970  0.020  1.090
 3GO  C14  H14A  single    0.970  0.020  1.090
 3GO  C16  H16   single    0.970  0.020  1.090
 3GO  C16  H16A  single    0.970  0.020  1.090
 3GO  C18  H18   single    0.930  0.020  1.080
 3GO  C19  H19   single    0.930  0.020  1.080
 3GO  C21  H21   single    0.930  0.020  1.080
 3GO  C22  H22   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
 3GO  H28   C28  C25   120.33  3.000
 3GO  H28   C28  C35   118.72  3.000
 3GO  C25   C28  C35   120.96  3.000
 3GO  C36   C35  C40   117.65  3.000
 3GO  C36   C35  C28   119.55  3.000
 3GO  C40   C35  C28   122.80  3.000
 3GO  H40   C40  C39   121.06  3.000
 3GO  H40   C40  C35   119.78  3.000
 3GO  C39   C40  C35   119.16  3.000
 3GO  H39   C39  C38   119.78  3.000
 3GO  H39   C39  C40   121.58  3.000
 3GO  C38   C39  C40   118.64  3.000
 3GO  H38   C38  N37   116.66  3.000
 3GO  H38   C38  C39   119.35  3.000
 3GO  N37   C38  C39   123.99  3.000
 3GO  C36   N37  C38   118.16  3.000
 3GO  C27   C36  N37   118.95  3.000
 3GO  C27   C36  C35   118.64  3.000
 3GO  N37   C36  C35   122.41  3.000
 3GO  H27   C27  C26   120.89  3.000
 3GO  H27   C27  C36   118.63  3.000
 3GO  C26   C27  C36   120.48  3.000
 3GO  H26   C26  C25   119.14  3.000
 3GO  H26   C26  C27   119.69  3.000
 3GO  C25   C26  C27   121.16  3.000
 3GO  C24   C25  C26   119.76  3.000
 3GO  C24   C25  C28   121.04  3.000
 3GO  C26   C25  C28   119.20  3.000
 3GO  H24A  C24  H24   106.89  3.000
 3GO  H24A  C24  N23   112.10  3.000
 3GO  H24   C24  N23   107.80  3.000
 3GO  H24A  C24  C25   110.13  3.000
 3GO  H24   C24  C25   109.70  3.000
 3GO  N23   C24  C25   110.13  3.000
 3GO  HN23  N23  C6    116.55  3.000
 3GO  HN23  N23  C24   114.49  3.000
 3GO  C6    N23  C24   118.83  3.000
 3GO  N5    C6   N7    113.29  3.000
 3GO  N5    C6   N23   121.73  3.000
 3GO  N7    C6   N23   124.92  3.000
 3GO  C8    N7   C6    104.40  3.000
 3GO  C9    C8   C4    116.42  3.000
 3GO  C9    C8   N7    111.26  3.000
 3GO  C4    C8   N7    132.32  3.000
 3GO  N1    C4   N10   119.14  3.000
 3GO  N1    C4   C8    118.24  3.000
 3GO  N10   C4   C8    122.61  3.000
 3GO  HN1A  N10  HN10  116.93  3.000
 3GO  HN1A  N10  C4    118.94  3.000
 3GO  HN10  N10  C4    119.59  3.000
 3GO  C2    N1   C4    118.97  3.000
 3GO  H2    C2   N3    116.13  3.000
 3GO  H2    C2   N1    115.85  3.000
 3GO  N3    C2   N1    128.03  3.000
 3GO  C9    N3   C2    112.22  3.000
 3GO  N5    C9   N3    128.54  3.000
 3GO  N5    C9   C8    105.33  3.000
 3GO  N3    C9   C8    126.13  3.000
 3GO  C11   N5   C9    127.45  3.000
 3GO  C11   N5   C6    126.83  3.000
 3GO  C9    N5   C6    105.70  3.000
 3GO  H11   C11  C31   107.86  3.000
 3GO  H11   C11  O12   110.76  3.000
 3GO  C31   C11  O12   107.47  3.000
 3GO  H11   C11  N5    106.35  3.000
 3GO  C31   C11  N5    114.97  3.000
 3GO  O12   C11  N5    109.43  3.000
 3GO  C13   O12  C11   111.24  3.000
 3GO  H31   C31  C32   112.70  3.000
 3GO  H31   C31  O34   111.20  3.000
 3GO  C32   C31  O34   110.35  3.000
 3GO  H31   C31  C11   111.59  3.000
 3GO  C32   C31  C11   103.08  3.000
 3GO  O34   C31  C11   107.54  3.000
 3GO  HO34  O34  C31   106.91  3.000
 3GO  H32   C32  C13   109.84  3.000
 3GO  H32   C32  O33   111.95  3.000
 3GO  C13   C32  O33   110.20  3.000
 3GO  H32   C32  C31   109.11  3.000
 3GO  C13   C32  C31   102.31  3.000
 3GO  O33   C32  C31   113.00  3.000
 3GO  HO33  O33  C32   108.67  3.000
 3GO  H13   C13  C14   109.44  3.000
 3GO  H13   C13  C32   109.37  3.000
 3GO  C14   C13  C32   112.39  3.000
 3GO  H13   C13  O12   110.15  3.000
 3GO  C14   C13  O12   109.93  3.000
 3GO  C32   C13  O12   105.49  3.000
 3GO  H14A  C14  H14   107.39  3.000
 3GO  H14A  C14  O15   111.46  3.000
 3GO  H14   C14  O15   110.83  3.000
 3GO  H14A  C14  C13   109.40  3.000
 3GO  H14   C14  C13   108.44  3.000
 3GO  O15   C14  C13   109.26  3.000
 3GO  C16   O15  C14   113.21  3.000
 3GO  H16A  C16  H16   106.32  3.000
 3GO  H16A  C16  C17   109.81  3.000
 3GO  H16   C16  C17   108.57  3.000
 3GO  H16A  C16  O15   111.37  3.000
 3GO  H16   C16  O15   110.82  3.000
 3GO  C17   C16  O15   109.85  3.000
 3GO  C22   C17  C18   119.18  3.000
 3GO  C22   C17  C16   119.51  3.000
 3GO  C18   C17  C16   121.28  3.000
 3GO  H18   C18  C19   119.07  3.000
 3GO  H18   C18  C17   120.40  3.000
 3GO  C19   C18  C17   120.53  3.000
 3GO  H19   C19  C20   120.10  3.000
 3GO  H19   C19  C18   120.15  3.000
 3GO  C20   C19  C18   119.75  3.000
 3GO  C21   C20  C29   119.90  3.000
 3GO  C21   C20  C19   120.22  3.000
 3GO  C29   C20  C19   119.88  3.000
 3GO  N30   C29  C20   180.00  3.000
 3GO  H21   C21  C22   120.31  3.000
 3GO  H21   C21  C20   120.28  3.000
 3GO  C22   C21  C20   119.41  3.000
 3GO  H22   C22  C21   119.17  3.000
 3GO  H22   C22  C17   119.92  3.000
 3GO  C21   C22  C17   120.91  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
 3GO  CONST_01  C39   C40  C35  C28   180.00   0.0  0
 3GO  CONST_02  N37   C36  C35  C28   180.00   0.0  0
 3GO  CONST_03  C27   C36  C35  C28     0.00   0.0  0
 3GO  CONST_04  C27   C26  C25  C28     0.00   0.0  0
 3GO  CONST_05  C26   C25  C28  C35     0.00   0.0  0
 3GO  CONST_06  C38   C39  C40  C35     0.00   0.0  0
 3GO  CONST_07  C38   N37  C36  C35     0.00   0.0  0
 3GO  CONST_08  C26   C27  C36  C35     0.00   0.0  0
 3GO  CONST_09  C25   C28  C35  C40   180.00   0.0  0
 3GO  CONST_10  N37   C36  C35  C40     0.00   0.0  0
 3GO  CONST_11  C27   C36  C35  C40   180.00   0.0  0
 3GO  CONST_12  N37   C38  C39  C40     0.00   0.0  0
 3GO  CONST_13  C36   C35  C40  C39     0.00   0.0  0
 3GO  CONST_14  C36   N37  C38  C39     0.00   0.0  0
 3GO  CONST_15  C27   C36  N37  C38   180.00   0.0  0
 3GO  CONST_16  C26   C27  C36  N37   180.00   0.0  0
 3GO  CONST_17  C25   C28  C35  C36     0.00   0.0  0
 3GO  CONST_18  C25   C26  C27  C36     0.00   0.0  0
 3GO  CONST_19  C4    C8   N7   C6    180.00   0.0  0
 3GO  CONST_20  C9    C8   N7   C6      0.00   0.0  0
 3GO  CONST_21  C8    C9   N5   C6      0.00   0.0  0
 3GO  CONST_22  N3    C9   N5   C6    180.00   0.0  0
 3GO  CONST_23  C9    N5   C6   N7      0.00   0.0  0
 3GO  CONST_24  N1    C4   C8   N7    180.00   0.0  0
 3GO  CONST_25  N3    C9   C8   N7    180.00   0.0  0
 3GO  CONST_26  N5    C9   C8   N7      0.00   0.0  0
 3GO  CONST_27  N5    C6   N7   C8      0.00   0.0  0
 3GO  CONST_28  C2    N1   C4   C8      0.00   0.0  0
 3GO  CONST_29  C2    N3   C9   C8      0.00   0.0  0
 3GO  CONST_30  N3    C9   C8   C4      0.00   0.0  0
 3GO  CONST_31  N5    C9   C8   C4    180.00   0.0  0
 3GO  CONST_32  N3    C2   N1   C4      0.00   0.0  0
 3GO  CONST_33  C9    C8   C4   N1      0.00   0.0  0
 3GO  CONST_34  C9    N3   C2   N1      0.00   0.0  0
 3GO  CONST_35  N5    C9   N3   C2    180.00   0.0  0
 3GO  CONST_36  C20   C19  C18  C17     0.00   0.0  0
 3GO  CONST_37  C20   C21  C22  C17     0.00   0.0  0
 3GO  CONST_38  C21   C22  C17  C18     0.00   0.0  0
 3GO  CONST_39  C21   C20  C19  C18     0.00   0.0  0
 3GO  CONST_40  C22   C17  C18  C19     0.00   0.0  0
 3GO  CONST_41  C22   C21  C20  C19     0.00   0.0  0
 3GO  CONST_42  C11   N5   C6   N7    180.00   0.0  0
 3GO  CONST_43  C11   N5   C9   C8    180.00   0.0  0
 3GO  CONST_44  C11   N5   C9   N3      0.00   0.0  0
 3GO  CONST_45  C24   C25  C28  C35   180.00   0.0  0
 3GO  CONST_46  C24   C25  C26  C27   180.00   0.0  0
 3GO  CONST_47  C8    N7   C6   N23   180.00   0.0  0
 3GO  CONST_48  C9    N5   C6   N23   180.00   0.0  0
 3GO  CONST_49  C11   N5   C6   N23     0.00   0.0  0
 3GO  CONST_50  N10   C4   C8   N7      0.00   0.0  0
 3GO  CONST_51  C9    C8   C4   N10   180.00   0.0  0
 3GO  CONST_52  C2    N1   C4   N10   180.00   0.0  0
 3GO  CONST_53  C19   C18  C17  C16   180.00   0.0  0
 3GO  CONST_54  C21   C22  C17  C16   180.00   0.0  0
 3GO  CONST_55  C29   C20  C19  C18   180.00   0.0  0
 3GO  CONST_56  C22   C21  C20  C29   180.00   0.0  0
 3GO  CONST_57  H40   C40  C35  C28     0.00   0.0  0
 3GO  CONST_58  H26   C26  C25  C28   180.00   0.0  0
 3GO  CONST_59  H39   C39  C40  C35   180.00   0.0  0
 3GO  CONST_60  H27   C27  C36  C35   180.00   0.0  0
 3GO  CONST_61  H28   C28  C35  C40     0.00   0.0  0
 3GO  CONST_62  H38   C38  C39  C40   180.00   0.0  0
 3GO  CONST_63  H2    C2   N1   C4    180.00   0.0  0
 3GO  CONST_64  H19   C19  C18  C17   180.00   0.0  0
 3GO  CONST_65  H21   C21  C22  C17   180.00   0.0  0
 3GO  CONST_66  H22   C22  C17  C18   180.00   0.0  0
 3GO  CONST_67  H18   C18  C19  C20   180.00   0.0  0
 3GO  CONST_68  N7    C6   N23  C24     0.00   0.0  0
 3GO  CONST_69  N5    C6   N23  C24   180.00   0.0  0
 3GO  CONST_71  HN10  N10  C4   C8      0.00   0.0  0
 3GO  CONST_72  HN1A  N10  C4   C8    180.00   0.0  0
 3GO  Var_01    N23   C24  C25  C28   125.58  30.0  2
 3GO  Var_02    C6    N23  C24  C25   164.86  30.0  3
 3GO  Var_03    C18   C17  C16  O15    29.64  30.0  2
 3GO  Var_04    C17   C16  O15  C14  -171.09  30.0  3
 3GO  Var_05    H14   C14  O15  C16    59.15  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
 3GO  chir_01  C11  N5   O12  C31  positiv
 3GO  chir_02  C31  O34  C11  C32  negativ
 3GO  chir_03  C32  O33  C31  C13  negativ
 3GO  chir_04  C13  O12  C32  C14  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
 3GO  plan-1  C16   0.020
 3GO  plan-1  C17   0.020
 3GO  plan-1  C18   0.020
 3GO  plan-1  C19   0.020
 3GO  plan-1  C20   0.020
 3GO  plan-1  C29   0.020
 3GO  plan-1  N30   0.020
 3GO  plan-1  C21   0.020
 3GO  plan-1  C22   0.020
 3GO  plan-1  H18   0.020
 3GO  plan-1  H19   0.020
 3GO  plan-1  H21   0.020
 3GO  plan-1  H22   0.020
 3GO  plan-2  N23   0.020
 3GO  plan-2  C6    0.020
 3GO  plan-2  N7    0.020
 3GO  plan-2  C8    0.020
 3GO  plan-2  C4    0.020
 3GO  plan-2  N10   0.020
 3GO  plan-2  N1    0.020
 3GO  plan-2  C2    0.020
 3GO  plan-2  N3    0.020
 3GO  plan-2  C9    0.020
 3GO  plan-2  N5    0.020
 3GO  plan-2  C11   0.020
 3GO  plan-2  H2    0.020
 3GO  plan-3  C28   0.020
 3GO  plan-3  C35   0.020
 3GO  plan-3  C40   0.020
 3GO  plan-3  C39   0.020
 3GO  plan-3  C38   0.020
 3GO  plan-3  N37   0.020
 3GO  plan-3  C36   0.020
 3GO  plan-3  C27   0.020
 3GO  plan-3  C26   0.020
 3GO  plan-3  C25   0.020
 3GO  plan-3  C24   0.020
 3GO  plan-3  H28   0.020
 3GO  plan-3  H40   0.020
 3GO  plan-3  H39   0.020
 3GO  plan-3  H38   0.020
 3GO  plan-3  H27   0.020
 3GO  plan-3  H26   0.020
 3GO  plan-4  C24   0.020
 3GO  plan-4  N23   0.020
 3GO  plan-4  C6    0.020
 3GO  plan-4  HN23  0.020
 3GO  plan-5  C4    0.020
 3GO  plan-5  N10   0.020
 3GO  plan-5  HN10  0.020
 3GO  plan-5  HN1A  0.020

