# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 02:15:14 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=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
 R78  R78  4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,7,8-tetrahydropteridin-2-yl]amino}-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  77  38  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R78
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
 R78  N1    N  N     0  -0.488    1.4131  -1.4673   0.3292
 R78  N3    N  NR6   0  -0.512    5.2489  -0.0768   0.3014
 R78  C4    C  CR16  0  -0.085    2.4368  -2.3277   0.4191
 R78  C5    C  CR16  0  -0.232    6.3573  -0.9816   0.0546
 R78  C6    C  CR6   0   0.534    6.1002  -2.4107   0.5071
 R78  C7    C  CR6   0   0.281   -0.6062   0.6887   0.2854
 R78  C8    C  CH1   0  -0.069    5.4641   1.3673   0.3331
 R78  C13   C  CH2   0  -0.450    6.7672   3.3270   0.5019
 R78  C15   C  CH2   0  -0.453    5.2275   2.1167  -0.9889
 R78  C17   C  CR16  0  -0.417   -2.6913   1.9331   0.3120
 R78  C20   C  CR16  0  -0.305   -1.3410  -0.4892   0.3810
 R78  C22   C  CR16  0  -0.073   -7.0408  -0.3269   0.0948
 R78  C24   C  C     0  -0.281   -9.1270  -0.0770  -1.2706
 R78  C28   C  C     0  -0.281   -9.0250  -1.8251   0.3632
 R78  O2    O  O     0  -0.498   -5.4508   1.8786   0.8291
 R78  N6    N  NH1   0  -0.660   -5.5940  -0.2585   0.1150
 R78  C29   C  C     0  -0.442   -7.5094  -1.7335   0.4451
 R78  N7    N  NR6   0  -0.409   -9.5101  -1.4382  -0.9476
 R78  C30   C  CH3   0  -0.517  -10.9393  -1.6222  -1.0527
 R78  C23   C  C     0  -0.431   -7.6158   0.0880  -1.2573
 R78  C18   C  CR6   0  -0.043   -3.4191   0.7418   0.3908
 R78  C16   C  CR6   0   0.342   -1.3140   1.9159   0.2472
 R78  O3    O  O2    0  -0.486   -0.5414   3.0169   0.1492
 R78  C31   C  CH3   0  -0.434   -1.1628   4.2866   0.1258
 R78  C19   C  CR16  0  -0.315   -2.7289  -0.4595   0.4321
 R78  C1    C  CR6   0   0.595    1.7381  -0.1919   0.2795
 R78  N2    N  N     0  -0.521    2.9776   0.3014   0.2612
 R78  C2    C  CR66  0   0.545    3.9890  -0.5463   0.3190
 R78  C14   C  CH2   0  -0.445    6.0196   3.4335  -0.8411
 R78  C12   C  CH2   0  -0.471    6.8528   1.8275   0.7704
 R78  C9    C  CH2   0  -0.439    6.8318  -1.0033  -1.4093
 R78  O1    O  O     0  -0.471    7.0548  -3.1447   0.6956
 R78  N4    N  NR6   0  -0.559    4.8179  -2.8217   0.6332
 R78  C11   C  CH3   0  -0.562    4.5202  -4.1946   0.9968
 R78  C3    C  CR66  0   0.196    3.7506  -1.9398   0.4370
 R78  H4    H  HCR6  0   0.283    2.1613  -3.3726   0.4942
 R78  H5    H  HCR6  0   0.304    7.1978  -0.6542   0.6688
 R78  H8    H  HCH1  0   0.257    4.7573   1.7616   1.0675
 R78  H10   H  HCH3  0   0.231    5.3577  -2.3990  -2.2078
 R78  H10A  H  HCH3  0   0.231    4.9330  -0.7028  -2.4370
 R78  H10B  H  HCH3  0   0.249    6.1879  -1.4364  -3.4186
 R78  H13   H  HCH2  0   0.238    7.7467   3.8043   0.4784
 R78  H13A  H  HCH2  0   0.228    6.1920   3.8080   1.2964
 R78  H15   H  HCH2  0   0.235    5.6079   1.5332  -1.8286
 R78  H15A  H  HCH2  0   0.246    4.1644   2.2739  -1.1645
 R78  H17   H  HCR6  0   0.281   -3.2303   2.8707   0.2948
 R78  H20   H  HCR6  0   0.290   -0.8229  -1.4329   0.4234
 R78  H22   H  HCR6  0   0.240   -7.4138   0.3610   0.8579
 R78  H24A  H  H     0   0.187   -9.5786   0.6473  -0.5676
 R78  H28   H  H     0   0.239   -9.3379  -2.8525   0.5635
 R78  H28A  H  H     0   0.188   -9.4702  -1.2005   1.1593
 R78  HN6   H  HNH1  0   0.398   -5.1022  -1.0123  -0.3383
 R78  H29   H  H     0   0.223   -7.0654  -2.4560  -0.2476
 R78  H29A  H  H     0   0.244   -7.1806  -2.0020   1.4512
 R78  H30   H  HCH3  0   0.232  -11.2768  -1.3815  -2.0622
 R78  H30A  H  HCH3  0   0.231  -11.1995  -2.6633  -0.8544
 R78  H30B  H  HCH3  0   0.190  -11.5111  -0.9952  -0.3503
 R78  H23   H  H     0   0.240   -7.3594   1.1275  -1.4720
 R78  H23A  H  H     0   0.220   -7.1724  -0.5287  -2.0453
 R78  H31   H  HCH3  0   0.232   -1.8386   4.3905  -0.7264
 R78  H31A  H  HCH3  0   0.232   -1.7199   4.4807   1.0456
 R78  H31B  H  HCH3  0   0.264   -0.3649   5.0185   0.0344
 R78  H19   H  HCR6  0   0.249   -3.2493  -1.4034   0.5346
 R78  H14   H  HCH2  0   0.233    5.3702   4.3086  -0.8680
 R78  H14A  H  HCH2  0   0.231    6.7287   3.5424  -1.6627
 R78  H12   H  HCH2  0   0.250    7.0758   1.5813   1.8095
 R78  H12A  H  HCH2  0   0.231    7.6380   1.3940   0.1448
 R78  H9    H  HCH2  0   0.246    7.2287  -0.0179  -1.6619
 R78  H9A   H  HCH2  0   0.253    7.6817  -1.6861  -1.4669
 R78  H11   H  HCH3  0   0.280    5.4435  -4.7167   1.2175
 R78  H11A  H  HCH3  0   0.258    3.8806  -4.2202   1.8789
 R78  H11B  H  HCH3  0   0.257    4.0143  -4.7107   0.1804
 R78  C10   C  CH3   0  -0.686    5.7650  -1.4079  -2.4145
 R78  N5    N  NH1   0  -0.764    0.7703   0.7761   0.2308
 R78  C21   C  C     0   0.541   -4.9052   0.8430   0.4643
 R78  H24   H  H     0   0.237   -9.5144   0.1700  -2.2618
 R78  HN5   H  HNH1  0   0.408    1.1485   1.7097   0.1780

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
 R78  N1   C4    aromatic  1.340  0.020  1.340
 R78  N1   C1    aromatic  1.317  0.020  1.317
 R78  N3   C5    single    1.452  0.020  1.452
 R78  N3   C8    single    1.460  0.020  1.460
 R78  N3   C2    single    1.345  0.020  1.345
 R78  C4   C3    aromatic  1.370  0.020  1.370
 R78  C5   C6    single    1.521  0.020  1.521
 R78  C5   C9    single    1.539  0.020  1.539
 R78  C6   O1    double    1.219  0.020  1.219
 R78  C6   N4    single    1.352  0.020  1.352
 R78  C7   C20   aromatic  1.392  0.020  1.392
 R78  C7   C16   aromatic  1.417  0.020  1.417
 R78  C7   N5    single    1.380  0.020  1.380
 R78  C8   C15   single    1.538  0.020  1.538
 R78  C8   C12   single    1.527  0.020  1.527
 R78  C10  C9    single    1.521  0.020  1.521
 R78  C13  C14   single    1.541  0.020  1.541
 R78  C13  C12   single    1.526  0.020  1.526
 R78  C15  C14   single    1.544  0.020  1.544
 R78  C17  C18   aromatic  1.398  0.020  1.398
 R78  C17  C16   aromatic  1.379  0.020  1.379
 R78  C20  C19   aromatic  1.389  0.020  1.389
 R78  C21  O2    double    1.226  0.020  1.226
 R78  C21  N6    single    1.345  0.020  1.345
 R78  C21  C18   single    1.491  0.020  1.491
 R78  C22  N6    single    1.449  0.020  1.449
 R78  C22  C29   single    1.523  0.020  1.523
 R78  C22  C23   single    1.527  0.020  1.527
 R78  C24  N7    single    1.451  0.020  1.451
 R78  C24  C23   single    1.520  0.020  1.520
 R78  C28  C29   single    1.521  0.020  1.521
 R78  C28  N7    single    1.450  0.020  1.450
 R78  N7   C30   single    1.445  0.020  1.445
 R78  C18  C19   aromatic  1.386  0.020  1.386
 R78  C16  O3    single    1.349  0.020  1.349
 R78  O3   C31   single    1.414  0.020  1.414
 R78  N5   C1    single    1.370  0.020  1.370
 R78  C1   N2    aromatic  1.334  0.020  1.334
 R78  N2   C2    aromatic  1.321  0.020  1.321
 R78  C2   C3    aromatic  1.419  0.020  1.419
 R78  N4   C11   single    1.451  0.020  1.451
 R78  N4   C3    single    1.398  0.020  1.398
 R78  C4   H4    single    0.930  0.020  1.080
 R78  C5   H5    single    0.970  0.020  1.090
 R78  C8   H8    single    0.970  0.020  1.090
 R78  C10  H10   single    0.970  0.020  1.090
 R78  C10  H10A  single    0.970  0.020  1.090
 R78  C10  H10B  single    0.970  0.020  1.090
 R78  C13  H13   single    0.970  0.020  1.090
 R78  C13  H13A  single    0.970  0.020  1.090
 R78  C15  H15   single    0.970  0.020  1.090
 R78  C15  H15A  single    0.970  0.020  1.090
 R78  C17  H17   single    0.930  0.020  1.080
 R78  C20  H20   single    0.930  0.020  1.080
 R78  C22  H22   single    0.970  0.020  1.090
 R78  C24  H24   single    0.970  0.020  1.090
 R78  C24  H24A  single    0.970  0.020  1.090
 R78  C28  H28   single    0.970  0.020  1.090
 R78  C28  H28A  single    0.970  0.020  1.090
 R78  N6   HN6   single    0.860  0.020  1.020
 R78  C29  H29   single    0.970  0.020  1.090
 R78  C29  H29A  single    0.970  0.020  1.090
 R78  C30  H30   single    0.970  0.020  1.090
 R78  C30  H30A  single    0.970  0.020  1.090
 R78  C30  H30B  single    0.970  0.020  1.090
 R78  C23  H23   single    0.970  0.020  1.090
 R78  C23  H23A  single    0.970  0.020  1.090
 R78  C31  H31   single    0.970  0.020  1.090
 R78  C31  H31A  single    0.970  0.020  1.090
 R78  C31  H31B  single    0.970  0.020  1.090
 R78  C19  H19   single    0.930  0.020  1.080
 R78  N5   HN5   single    0.860  0.020  1.020
 R78  C14  H14   single    0.970  0.020  1.090
 R78  C14  H14A  single    0.970  0.020  1.090
 R78  C12  H12   single    0.970  0.020  1.090
 R78  C12  H12A  single    0.970  0.020  1.090
 R78  C9   H9    single    0.970  0.020  1.090
 R78  C9   H9A   single    0.970  0.020  1.090
 R78  C11  H11   single    0.970  0.020  1.090
 R78  C11  H11A  single    0.970  0.020  1.090
 R78  C11  H11B  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
 R78  C1    N1   C4    115.83  3.000
 R78  C2    N3   C8    118.88  3.000
 R78  C2    N3   C5    120.00  3.000
 R78  C8    N3   C5    120.49  3.000
 R78  H4    C4   C3    121.08  3.000
 R78  H4    C4   N1    115.44  3.000
 R78  C3    C4   N1    123.48  3.000
 R78  H5    C5   C9    107.59  3.000
 R78  H5    C5   C6    104.16  3.000
 R78  C9    C5   C6    108.77  3.000
 R78  H5    C5   N3    107.78  3.000
 R78  C9    C5   N3    113.95  3.000
 R78  C6    C5   N3    113.95  3.000
 R78  N4    C6   O1    123.04  3.000
 R78  N4    C6   C5    118.26  3.000
 R78  O1    C6   C5    118.65  3.000
 R78  N5    C7   C16   116.24  3.000
 R78  N5    C7   C20   125.65  3.000
 R78  C16   C7   C20   118.11  3.000
 R78  H8    C8   C12   106.68  3.000
 R78  H8    C8   C15   107.60  3.000
 R78  C12   C8   C15   103.84  3.000
 R78  H8    C8   N3    106.03  3.000
 R78  C12   C8   N3    115.99  3.000
 R78  C15   C8   N3    116.14  3.000
 R78  H13A  C13  H13   107.22  3.000
 R78  H13A  C13  C12   109.53  3.000
 R78  H13   C13  C12   112.57  3.000
 R78  H13A  C13  C14   110.37  3.000
 R78  H13   C13  C14   112.77  3.000
 R78  C12   C13  C14   104.39  3.000
 R78  H15A  C15  H15   107.06  3.000
 R78  H15A  C15  C14   113.16  3.000
 R78  H15   C15  C14   110.55  3.000
 R78  H15A  C15  C8    111.04  3.000
 R78  H15   C15  C8    110.33  3.000
 R78  C14   C15  C8    104.74  3.000
 R78  H17   C17  C16   120.52  3.000
 R78  H17   C17  C18   118.69  3.000
 R78  C16   C17  C18   120.79  3.000
 R78  H20   C20  C19   119.84  3.000
 R78  H20   C20  C7    119.36  3.000
 R78  C19   C20  C7    120.80  3.000
 R78  H22   C22  C23   108.59  3.000
 R78  H22   C22  C29   108.40  3.000
 R78  C23   C22  C29   109.80  3.000
 R78  H22   C22  N6    107.54  3.000
 R78  C23   C22  N6    112.06  3.000
 R78  C29   C22  N6    110.34  3.000
 R78  H24A  C24  H24   106.49  3.000
 R78  H24A  C24  C23   109.23  3.000
 R78  H24   C24  C23   109.62  3.000
 R78  H24A  C24  N7    111.43  3.000
 R78  H24   C24  N7    108.70  3.000
 R78  C23   C24  N7    111.25  3.000
 R78  H28A  C28  H28   106.50  3.000
 R78  H28A  C28  N7    111.43  3.000
 R78  H28   C28  N7    108.71  3.000
 R78  H28A  C28  C29   109.18  3.000
 R78  H28   C28  C29   109.41  3.000
 R78  N7    C28  C29   111.47  3.000
 R78  HN6   N6   C22   116.48  3.000
 R78  HN6   N6   C21   118.65  3.000
 R78  C22   N6   C21   123.62  3.000
 R78  H29A  C29  H29   107.37  3.000
 R78  H29A  C29  C28   109.56  3.000
 R78  H29   C29  C28   109.29  3.000
 R78  H29A  C29  C22   110.26  3.000
 R78  H29   C29  C22   109.82  3.000
 R78  C28   C29  C22   110.48  3.000
 R78  C30   N7   C28   111.26  3.000
 R78  C30   N7   C24   111.38  3.000
 R78  C28   N7   C24   111.30  3.000
 R78  H30B  C30  H30A  107.65  3.000
 R78  H30B  C30  H30   107.68  3.000
 R78  H30A  C30  H30   107.75  3.000
 R78  H30B  C30  N7    113.24  3.000
 R78  H30A  C30  N7    110.13  3.000
 R78  H30   C30  N7    110.19  3.000
 R78  H23A  C23  H23   107.44  3.000
 R78  H23A  C23  C24   109.59  3.000
 R78  H23   C23  C24   109.57  3.000
 R78  H23A  C23  C22   109.39  3.000
 R78  H23   C23  C22   110.14  3.000
 R78  C24   C23  C22   110.65  3.000
 R78  C19   C18  C21   123.61  3.000
 R78  C19   C18  C17   118.74  3.000
 R78  C21   C18  C17   117.62  3.000
 R78  O3    C16  C17   124.43  3.000
 R78  O3    C16  C7    115.01  3.000
 R78  C17   C16  C7    120.56  3.000
 R78  C31   O3   C16   118.86  3.000
 R78  H31B  C31  H31A  108.99  3.000
 R78  H31B  C31  H31   108.94  3.000
 R78  H31A  C31  H31   108.93  3.000
 R78  H31B  C31  O3    106.47  3.000
 R78  H31A  C31  O3    111.70  3.000
 R78  H31   C31  O3    111.73  3.000
 R78  H19   C19  C18   121.26  3.000
 R78  H19   C19  C20   117.72  3.000
 R78  C18   C19  C20   120.99  3.000
 R78  N2    C1   N5    113.24  3.000
 R78  N2    C1   N1    126.00  3.000
 R78  N5    C1   N1    120.76  3.000
 R78  C2    N2   C1    118.26  3.000
 R78  C3    C2   N2    120.35  3.000
 R78  C3    C2   N3    120.10  3.000
 R78  N2    C2   N3    119.53  3.000
 R78  H14A  C14  H14   106.77  3.000
 R78  H14A  C14  C15   110.28  3.000
 R78  H14   C14  C15   112.13  3.000
 R78  H14A  C14  C13   110.37  3.000
 R78  H14   C14  C13   111.48  3.000
 R78  C15   C14  C13   105.87  3.000
 R78  H12A  C12  H12   107.98  3.000
 R78  H12A  C12  C13   109.22  3.000
 R78  H12   C12  C13   113.63  3.000
 R78  H12A  C12  C8    111.70  3.000
 R78  H12   C12  C8    113.00  3.000
 R78  C13   C12  C8    101.23  3.000
 R78  H9A   C9   H9    105.62  3.000
 R78  H9A   C9   C10   110.18  3.000
 R78  H9    C9   C10   110.01  3.000
 R78  H9A   C9   C5    107.40  3.000
 R78  H9    C9   C5    108.62  3.000
 R78  C10   C9   C5    114.60  3.000
 R78  C3    N4   C11   118.38  3.000
 R78  C3    N4   C6    121.26  3.000
 R78  C11   N4   C6    120.35  3.000
 R78  H11B  C11  H11A  108.82  3.000
 R78  H11B  C11  H11   108.65  3.000
 R78  H11A  C11  H11   108.90  3.000
 R78  H11B  C11  N4    110.82  3.000
 R78  H11A  C11  N4    110.21  3.000
 R78  H11   C11  N4    109.40  3.000
 R78  N4    C3   C2    120.20  3.000
 R78  N4    C3   C4    123.72  3.000
 R78  C2    C3   C4    115.99  3.000
 R78  H10B  C10  H10A  107.09  3.000
 R78  H10B  C10  H10   107.19  3.000
 R78  H10A  C10  H10   107.84  3.000
 R78  H10B  C10  C9    110.10  3.000
 R78  H10A  C10  C9    112.13  3.000
 R78  H10   C10  C9    112.23  3.000
 R78  HN5   N5   C1    113.02  3.000
 R78  HN5   N5   C7    115.76  3.000
 R78  C1    N5   C7    131.18  3.000
 R78  C18   C21  N6    116.22  3.000
 R78  C18   C21  O2    121.02  3.000
 R78  N6    C21  O2    122.75  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
 R78  CONST_01  C2   C3   C4   N1      0.00   0.0  0
 R78  CONST_02  C2   N2   C1   N1      0.00   0.0  0
 R78  CONST_03  N2   C1   N1   C4      0.00   0.0  0
 R78  CONST_04  N2   C2   C3   C4      0.00   0.0  0
 R78  CONST_05  C18  C19  C20  C7      0.00   0.0  0
 R78  CONST_06  C18  C17  C16  C7      0.00   0.0  0
 R78  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 R78  CONST_08  C20  C7   C16  C17     0.00   0.0  0
 R78  CONST_09  C19  C20  C7   C16     0.00   0.0  0
 R78  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 R78  CONST_11  C3   C4   N1   C1      0.00   0.0  0
 R78  CONST_12  C3   C2   N2   C1      0.00   0.0  0
 R78  CONST_13  C3   N4   C6   C5      0.00   0.0  0
 R78  CONST_14  N5   C1   N1   C4    180.00   0.0  0
 R78  CONST_15  N5   C7   C16  C17   180.00   0.0  0
 R78  CONST_16  O3   C16  C7   C20   180.00   0.0  0
 R78  CONST_17  C21  C18  C19  C20   180.00   0.0  0
 R78  CONST_18  C16  C17  C18  C21   180.00   0.0  0
 R78  CONST_19  O3   C16  C17  C18   180.00   0.0  0
 R78  CONST_20  N5   C7   C20  C19   180.00   0.0  0
 R78  CONST_21  C2   N2   C1   N5    180.00   0.0  0
 R78  CONST_22  C11  N4   C6   C5    180.00   0.0  0
 R78  CONST_23  C3   N4   C6   O1    180.00   0.0  0
 R78  CONST_24  H19  C19  C20  C7    180.00   0.0  0
 R78  CONST_25  H17  C17  C16  C7    180.00   0.0  0
 R78  CONST_26  H20  C20  C19  C18   180.00   0.0  0
 R78  CONST_27  H4   C4   N1   C1    180.00   0.0  0
 R78  CONST_28  C18  C21  N6   C22   180.00   0.0  0
 R78  CONST_29  C11  N4   C6   O1      0.00   0.0  0
 R78  CONST_30  O2   C21  N6   C22     0.00   0.0  0
 R78  CONST_31  HN6  N6   C21  C18     0.00   0.0  0
 R78  Var_01    C6   N4   C3   C4    173.20  30.0  1
 R78  Var_02    N2   C2   N3   C5   -165.81  30.0  1
 R78  Var_03    C13  C14  C15  C8      4.66  30.0  1
 R78  Var_04    C14  C13  C12  C8    -40.86  30.0  1
 R78  Var_05    C12  C13  C14  C15    22.52  30.0  1
 R78  Var_06    N7   C28  C29  C22    56.65  30.0  1
 R78  Var_07    N7   C24  C23  C22   -56.57  30.0  1
 R78  Var_08    C29  C28  N7   C24   -59.45  30.0  1
 R78  Var_09    C23  C24  N7   C28    59.32  30.0  1
 R78  Var_10    C7   N5   C1   N1      3.50  30.0  2
 R78  Var_11    C1   N5   C7   C20    -1.48  30.0  2
 R78  Var_12    O2   C21  C18  C17   -20.71  30.0  2
 R78  Var_13    H11  C11  N4   C6      5.29  30.0  3
 R78  Var_14    H30  C30  N7   C24    58.46  30.0  3
 R78  Var_15    H10  C10  C9   C5    -58.50  30.0  3
 R78  Var_16    H31  C31  O3   C16   -60.66  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
 R78  chir_01  C5   N3  C6   C9   negativ
 R78  chir_02  C8   N3  C15  C12  positiv
 R78  chir_03  C22  N6  C29  C23  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
 R78  plan-1  C7   0.020
 R78  plan-1  C17  0.020
 R78  plan-1  C20  0.020
 R78  plan-1  C18  0.020
 R78  plan-1  C16  0.020
 R78  plan-1  O3   0.020
 R78  plan-1  C19  0.020
 R78  plan-1  H17  0.020
 R78  plan-1  H20  0.020
 R78  plan-1  H19  0.020
 R78  plan-1  N5   0.020
 R78  plan-1  C21  0.020
 R78  plan-2  N1   0.020
 R78  plan-2  N3   0.020
 R78  plan-2  C4   0.020
 R78  plan-2  C1   0.020
 R78  plan-2  N2   0.020
 R78  plan-2  C2   0.020
 R78  plan-2  N4   0.020
 R78  plan-2  C3   0.020
 R78  plan-2  H4   0.020
 R78  plan-2  N5   0.020
 R78  plan-3  C22  0.020
 R78  plan-3  O2   0.020
 R78  plan-3  N6   0.020
 R78  plan-3  C18  0.020
 R78  plan-3  HN6  0.020
 R78  plan-3  C21  0.020
 R78  plan-4  C5   0.020
 R78  plan-4  C6   0.020
 R78  plan-4  O1   0.020
 R78  plan-4  N4   0.020
 R78  plan-4  C11  0.020
 R78  plan-4  C3   0.020

