# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 09:24:28 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: 2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncc3c(N)nc(cc3c2cc1OC)c4cncc(OC[C@@H](N)Cc5ccccc5)c4
#
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
 8H1  8H1  2-(5-{[(2S)-2-amino-3-phenylpropyl]oxy}pyridin-3-yl)-8,9-dimethoxybenzo[c][2,7]naphthyridin-4-amine  ligand  63  36  .  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_8H1
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
 8H1  C1    C  CH3   0  -0.443   -6.0313   3.7483   0.2454
 8H1  N1    N  N     0  -0.504   -0.8088  -1.6398  -0.2492
 8H1  O1    O  O2    0  -0.459   -6.9669   2.6873   0.2615
 8H1  C2    C  CR6   0   0.366   -6.5041   1.4318   0.2021
 8H1  N2    N  N     0  -0.444   -5.5044  -2.6069   0.0468
 8H1  C3    C  CR16  0  -0.524   -5.1826   1.0762   0.1175
 8H1  O3    O  O2    0  -0.465    3.7085   0.3060   0.0433
 8H1  C4    C  CR66  0   0.078   -4.7930  -0.2785   0.0603
 8H1  N4    N  N     0  -0.383    1.0777   2.7180  -0.6202
 8H1  C5    C  CR66  0   0.373   -3.4232  -0.6954  -0.0376
 8H1  N5    N  NH2   0  -0.781    6.1179  -0.7765  -0.9877
 8H1  C6    C  CR16  0  -0.486   -2.3342   0.1921  -0.0807
 8H1  C7    C  CR6   0   0.269   -1.0631  -0.3233  -0.1961
 8H1  C8    C  CR6   0   0.430   -1.8039  -2.5022  -0.1950
 8H1  C9    C  CR66  0  -0.192   -3.1676  -2.0751  -0.0941
 8H1  C10   C  CR16  0  -0.115   -4.2649  -2.9733  -0.0407
 8H1  C11   C  CR66  0   0.183   -5.7855  -1.2720   0.0939
 8H1  C12   C  CR16  0  -0.449   -7.1435  -0.9006   0.1792
 8H1  C13   C  CR6   0   0.320   -7.5109   0.4191   0.2307
 8H1  C14   C  CH3   0  -0.440   -9.8193  -0.0737   0.3290
 8H1  C15   C  CR6   0  -0.007    0.1264   0.5539  -0.2672
 8H1  C16   C  CR16  0  -0.297    1.3967   0.0313  -0.0744
 8H1  C17   C  CR6   0   0.354    2.5065   0.8679  -0.1501
 8H1  C18   C  CR16  0  -0.193    2.2928   2.2185  -0.4223
 8H1  C19   C  CR16  0  -0.133    0.0289   1.9202  -0.5495
 8H1  C20   C  CH2   0  -0.165    4.8649   1.1116  -0.1078
 8H1  C21   C  CH1   0  -0.134    6.1002   0.2427   0.0431
 8H1  C22   C  CH2   0  -0.530    7.3352   1.1678   0.0643
 8H1  C23   C  CR6   0   0.135    8.6158   0.3988   0.2087
 8H1  C24   C  CR16  0  -0.320    9.3697   0.0466  -0.9087
 8H1  C25   C  CR16  0  -0.241   10.5343  -0.6997  -0.7786
 8H1  C26   C  CR16  0  -0.272   10.9611  -1.1109   0.4767
 8H1  C27   C  CR16  0  -0.240   10.2162  -0.7689   1.5988
 8H1  C28   C  CR16  0  -0.304    9.0539  -0.0225   1.4634
 8H1  H1    H  HCH3  0   0.266   -6.6075   4.6677   0.3081
 8H1  H1A   H  HCH3  0   0.233   -5.3483   3.7005   1.0973
 8H1  H1B   H  HCH3  0   0.232   -5.4476   3.7610  -0.6785
 8H1  H3    H  HCR6  0   0.287   -4.4244   1.8447   0.0918
 8H1  HN3   H  HNH2  0   0.398   -0.5223  -4.0433  -0.4294
 8H1  HN3A  H  HNH2  0   0.409   -2.1546  -4.5206  -0.4154
 8H1  HN5A  H  HNH2  0   0.353    6.8917  -1.4102  -0.8303
 8H1  H6    H  HCR6  0   0.255   -2.4883   1.2571  -0.0113
 8H1  H10   H  HCR6  0   0.254   -4.0953  -4.0448  -0.0710
 8H1  H12   H  HCR6  0   0.288   -7.8754  -1.6961   0.1988
 8H1  H14   H  HCH3  0   0.265  -10.7431   0.4960   0.3852
 8H1  H14A  H  HCH3  0   0.234   -9.8343  -0.6829  -0.5778
 8H1  H14B  H  HCH3  0   0.234   -9.7554  -0.7317   1.1990
 8H1  H16   H  HCR6  0   0.273    1.5282  -1.0232   0.1312
 8H1  H18   H  HCR6  0   0.280    3.1126   2.9230  -0.4887
 8H1  H19   H  HCR6  0   0.255   -0.9305   2.3846  -0.7448
 8H1  H20   H  HCH2  0   0.225    4.8698   1.5900  -1.0958
 8H1  H20A  H  HCH2  0   0.234    4.8745   1.9080   0.6449
 8H1  H21   H  HCH1  0   0.246    6.0485  -0.2667   1.0116
 8H1  H22   H  HCH2  0   0.246    7.3576   1.7544  -0.8599
 8H1  H22A  H  HCH2  0   0.248    7.2340   1.8798   0.8879
 8H1  H24   H  HCR6  0   0.249    9.0448   0.3673  -1.8917
 8H1  H25   H  HCR6  0   0.253   11.1088  -0.9572  -1.6594
 8H1  H26   H  HCR6  0   0.253   11.8690  -1.6910   0.5815
 8H1  H27   H  HCR6  0   0.254   10.5439  -1.0801   2.5826
 8H1  H28   H  HCR6  0   0.246    8.4812   0.2401   2.3458
 8H1  O2    O  O2    0  -0.454   -8.7664   0.8725   0.3074
 8H1  N3    N  NH2   0  -0.838   -1.4759  -3.8102  -0.2080
 8H1  HN5   H  HNH2  0   0.338    6.2883  -0.3504  -1.8923

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
 8H1  C1   O1    single    1.415  0.020  1.415
 8H1  N1   C7    aromatic  1.342  0.020  1.342
 8H1  N1   C8    aromatic  1.318  0.020  1.318
 8H1  O1   C2    single    1.339  0.020  1.339
 8H1  C2   C3    aromatic  1.371  0.020  1.371
 8H1  C2   C13   aromatic  1.428  0.020  1.428
 8H1  N2   C10   aromatic  1.295  0.020  1.295
 8H1  N2   C11   aromatic  1.365  0.020  1.365
 8H1  O2   C13   single    1.337  0.020  1.337
 8H1  O2   C14   single    1.416  0.020  1.416
 8H1  C3   C4    aromatic  1.411  0.020  1.411
 8H1  N3   C8    single    1.349  0.020  1.349
 8H1  O3   C17   single    1.341  0.020  1.341
 8H1  O3   C20   single    1.417  0.020  1.417
 8H1  C4   C5    aromatic  1.435  0.020  1.435
 8H1  C4   C11   aromatic  1.405  0.020  1.405
 8H1  N4   C18   aromatic  1.329  0.020  1.329
 8H1  N4   C19   aromatic  1.320  0.020  1.320
 8H1  C5   C6    aromatic  1.405  0.020  1.405
 8H1  C5   C9    aromatic  1.404  0.020  1.404
 8H1  N5   C21   single    1.450  0.020  1.450
 8H1  C6   C7    aromatic  1.377  0.020  1.377
 8H1  C7   C15   single    1.480  0.020  1.480
 8H1  C8   C9    aromatic  1.433  0.020  1.433
 8H1  C9   C10   aromatic  1.419  0.020  1.419
 8H1  C11  C12   aromatic  1.410  0.020  1.410
 8H1  C12  C13   aromatic  1.371  0.020  1.371
 8H1  C15  C16   aromatic  1.387  0.020  1.387
 8H1  C15  C19   aromatic  1.399  0.020  1.399
 8H1  C16  C17   aromatic  1.392  0.020  1.392
 8H1  C17  C18   aromatic  1.394  0.020  1.394
 8H1  C20  C21   single    1.518  0.020  1.518
 8H1  C21  C22   single    1.543  0.020  1.543
 8H1  C22  C23   single    1.501  0.020  1.501
 8H1  C23  C24   aromatic  1.393  0.020  1.393
 8H1  C23  C28   aromatic  1.394  0.020  1.394
 8H1  C24  C25   aromatic  1.389  0.020  1.389
 8H1  C25  C26   aromatic  1.388  0.020  1.388
 8H1  C26  C27   aromatic  1.390  0.020  1.390
 8H1  C27  C28   aromatic  1.388  0.020  1.388
 8H1  C1   H1    single    0.970  0.020  1.090
 8H1  C1   H1A   single    0.970  0.020  1.090
 8H1  C1   H1B   single    0.970  0.020  1.090
 8H1  C3   H3    single    0.930  0.020  1.080
 8H1  N3   HN3   single    0.890  0.020  1.040
 8H1  N3   HN3A  single    0.890  0.020  1.040
 8H1  N5   HN5   single    0.890  0.020  1.040
 8H1  N5   HN5A  single    0.890  0.020  1.040
 8H1  C6   H6    single    0.930  0.020  1.080
 8H1  C10  H10   single    0.930  0.020  1.080
 8H1  C12  H12   single    0.930  0.020  1.080
 8H1  C14  H14   single    0.970  0.020  1.090
 8H1  C14  H14A  single    0.970  0.020  1.090
 8H1  C14  H14B  single    0.970  0.020  1.090
 8H1  C16  H16   single    0.930  0.020  1.080
 8H1  C18  H18   single    0.930  0.020  1.080
 8H1  C19  H19   single    0.930  0.020  1.080
 8H1  C20  H20   single    0.970  0.020  1.090
 8H1  C20  H20A  single    0.970  0.020  1.090
 8H1  C21  H21   single    0.970  0.020  1.090
 8H1  C22  H22   single    0.970  0.020  1.090
 8H1  C22  H22A  single    0.970  0.020  1.090
 8H1  C24  H24   single    0.930  0.020  1.080
 8H1  C25  H25   single    0.930  0.020  1.080
 8H1  C26  H26   single    0.930  0.020  1.080
 8H1  C27  H27   single    0.930  0.020  1.080
 8H1  C28  H28   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
 8H1  H1B   C1   H1A   109.01  3.000
 8H1  H1B   C1   H1    108.79  3.000
 8H1  H1A   C1   H1    108.87  3.000
 8H1  H1B   C1   O1    111.81  3.000
 8H1  H1A   C1   O1    111.81  3.000
 8H1  H1    C1   O1    106.45  3.000
 8H1  C8    N1   C7    119.82  3.000
 8H1  C2    O1   C1    118.29  3.000
 8H1  C13   C2   C3    119.79  3.000
 8H1  C13   C2   O1    114.84  3.000
 8H1  C3    C2   O1    125.37  3.000
 8H1  C11   N2   C10   118.42  3.000
 8H1  H3    C3   C4    119.24  3.000
 8H1  H3    C3   C2    119.58  3.000
 8H1  C4    C3   C2    121.18  3.000
 8H1  C20   O3   C17   118.54  3.000
 8H1  C11   C4   C5    118.07  3.000
 8H1  C11   C4   C3    118.88  3.000
 8H1  C5    C4   C3    123.05  3.000
 8H1  C19   N4   C18   119.44  3.000
 8H1  C9    C5   C6    118.56  3.000
 8H1  C9    C5   C4    117.51  3.000
 8H1  C6    C5   C4    123.93  3.000
 8H1  HN5A  N5   HN5   105.85  3.000
 8H1  HN5A  N5   C21   109.81  3.000
 8H1  HN5   N5   C21   109.93  3.000
 8H1  H6    C6   C7    120.47  3.000
 8H1  H6    C6   C5    120.73  3.000
 8H1  C7    C6   C5    118.79  3.000
 8H1  C15   C7   C6    121.63  3.000
 8H1  C15   C7   N1    115.30  3.000
 8H1  C6    C7   N1    123.07  3.000
 8H1  C9    C8   N3    121.42  3.000
 8H1  C9    C8   N1    121.77  3.000
 8H1  N3    C8   N1    116.79  3.000
 8H1  C10   C9   C8    123.37  3.000
 8H1  C10   C9   C5    118.66  3.000
 8H1  C8    C9   C5    117.97  3.000
 8H1  H10   C10  C9    120.20  3.000
 8H1  H10   C10  N2    115.50  3.000
 8H1  C9    C10  N2    124.29  3.000
 8H1  C12   C11  C4    119.71  3.000
 8H1  C12   C11  N2    117.25  3.000
 8H1  C4    C11  N2    123.05  3.000
 8H1  H12   C12  C13   121.74  3.000
 8H1  H12   C12  C11   117.34  3.000
 8H1  C13   C12  C11   120.92  3.000
 8H1  C12   C13  O2    125.47  3.000
 8H1  C12   C13  C2    119.53  3.000
 8H1  O2    C13  C2    115.00  3.000
 8H1  H14B  C14  H14A  109.02  3.000
 8H1  H14B  C14  H14   108.92  3.000
 8H1  H14A  C14  H14   108.88  3.000
 8H1  H14B  C14  O2    111.78  3.000
 8H1  H14A  C14  O2    111.72  3.000
 8H1  H14   C14  O2    106.41  3.000
 8H1  C19   C15  C16   117.39  3.000
 8H1  C19   C15  C7    122.20  3.000
 8H1  C16   C15  C7    120.41  3.000
 8H1  H16   C16  C17   119.94  3.000
 8H1  H16   C16  C15   120.31  3.000
 8H1  C17   C16  C15   119.75  3.000
 8H1  C18   C17  C16   118.08  3.000
 8H1  C18   C17  O3    124.85  3.000
 8H1  C16   C17  O3    117.07  3.000
 8H1  H18   C18  C17   121.74  3.000
 8H1  H18   C18  N4    116.02  3.000
 8H1  C17   C18  N4    122.24  3.000
 8H1  H19   C19  C15   121.12  3.000
 8H1  H19   C19  N4    115.78  3.000
 8H1  C15   C19  N4    123.09  3.000
 8H1  H20A  C20  H20   107.55  3.000
 8H1  H20A  C20  C21   109.91  3.000
 8H1  H20   C20  C21   109.59  3.000
 8H1  H20A  C20  O3    110.31  3.000
 8H1  H20   C20  O3    110.32  3.000
 8H1  C21   C20  O3    109.15  3.000
 8H1  H21   C21  C22   107.73  3.000
 8H1  H21   C21  C20   108.40  3.000
 8H1  C22   C21  C20   108.03  3.000
 8H1  H21   C21  N5    107.59  3.000
 8H1  C22   C21  N5    114.93  3.000
 8H1  C20   C21  N5    109.98  3.000
 8H1  H22A  C22  H22   106.79  3.000
 8H1  H22A  C22  C23   109.89  3.000
 8H1  H22   C22  C23   109.78  3.000
 8H1  H22A  C22  C21   109.06  3.000
 8H1  H22   C22  C21   109.02  3.000
 8H1  C23   C22  C21   112.15  3.000
 8H1  C28   C23  C24   118.38  3.000
 8H1  C28   C23  C22   120.64  3.000
 8H1  C24   C23  C22   120.94  3.000
 8H1  H24   C24  C25   119.68  3.000
 8H1  H24   C24  C23   119.36  3.000
 8H1  C25   C24  C23   120.96  3.000
 8H1  H25   C25  C26   120.14  3.000
 8H1  H25   C25  C24   119.77  3.000
 8H1  C26   C25  C24   120.10  3.000
 8H1  H26   C26  C27   120.22  3.000
 8H1  H26   C26  C25   120.27  3.000
 8H1  C27   C26  C25   119.51  3.000
 8H1  H27   C27  C28   119.78  3.000
 8H1  H27   C27  C26   120.05  3.000
 8H1  C28   C27  C26   120.16  3.000
 8H1  H28   C28  C27   119.55  3.000
 8H1  H28   C28  C23   119.56  3.000
 8H1  C27   C28  C23   120.89  3.000
 8H1  C14   O2   C13   118.20  3.000
 8H1  HN3A  N3   HN3   115.54  3.000
 8H1  HN3A  N3   C8    121.59  3.000
 8H1  HN3   N3   C8    117.21  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
 8H1  CONST_01  C5   C6   C7   N1      0.00   0.0  0
 8H1  CONST_02  C16  C15  C7   N1      0.00   0.0  0
 8H1  CONST_04  C5   C9   C8   N1      0.00   0.0  0
 8H1  CONST_05  C10  C9   C8   N1    180.00   0.0  0
 8H1  CONST_06  C5   C4   C3   C2    180.00   0.0  0
 8H1  CONST_07  C11  C4   C3   C2      0.00   0.0  0
 8H1  CONST_08  C11  C12  C13  C2      0.00   0.0  0
 8H1  CONST_09  C5   C9   C10  N2      0.00   0.0  0
 8H1  CONST_10  C8   C9   C10  N2    180.00   0.0  0
 8H1  CONST_11  C3   C4   C11  N2    180.00   0.0  0
 8H1  CONST_12  C5   C4   C11  N2      0.00   0.0  0
 8H1  CONST_13  C13  C12  C11  N2    180.00   0.0  0
 8H1  CONST_14  C12  C13  C2   C3      0.00   0.0  0
 8H1  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 8H1  CONST_16  C9   C5   C4   C3    180.00   0.0  0
 8H1  CONST_17  C12  C11  C4   C3      0.00   0.0  0
 8H1  CONST_18  C13  C2   C3   C4      0.00   0.0  0
 8H1  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 8H1  CONST_20  C8   C9   C5   C4    180.00   0.0  0
 8H1  CONST_21  C10  C9   C5   C4      0.00   0.0  0
 8H1  CONST_22  C10  N2   C11  C4      0.00   0.0  0
 8H1  CONST_23  C13  C12  C11  C4      0.00   0.0  0
 8H1  CONST_24  C16  C17  C18  N4      0.00   0.0  0
 8H1  CONST_25  C7   C15  C19  N4    180.00   0.0  0
 8H1  CONST_26  C16  C15  C19  N4      0.00   0.0  0
 8H1  CONST_27  C12  C11  C4   C5    180.00   0.0  0
 8H1  CONST_28  C15  C7   C6   C5    180.00   0.0  0
 8H1  CONST_29  C11  C4   C5   C6    180.00   0.0  0
 8H1  CONST_30  C8   C9   C5   C6      0.00   0.0  0
 8H1  CONST_31  C10  C9   C5   C6    180.00   0.0  0
 8H1  CONST_32  C8   N1   C7   C6      0.00   0.0  0
 8H1  CONST_33  C16  C15  C7   C6    180.00   0.0  0
 8H1  CONST_35  C9   C8   N1   C7      0.00   0.0  0
 8H1  CONST_36  C9   C5   C6   C7      0.00   0.0  0
 8H1  CONST_37  C17  C16  C15  C7    180.00   0.0  0
 8H1  CONST_38  C15  C7   N1   C8    180.00   0.0  0
 8H1  CONST_39  C11  C4   C5   C9      0.00   0.0  0
 8H1  CONST_40  C11  N2   C10  C9      0.00   0.0  0
 8H1  CONST_41  C12  C11  N2   C10   180.00   0.0  0
 8H1  CONST_42  C18  C17  C16  C15     0.00   0.0  0
 8H1  CONST_43  C18  N4   C19  C15     0.00   0.0  0
 8H1  CONST_44  C19  C15  C16  C17     0.00   0.0  0
 8H1  CONST_45  C19  N4   C18  C17     0.00   0.0  0
 8H1  CONST_46  C26  C25  C24  C23     0.00   0.0  0
 8H1  CONST_47  C26  C27  C28  C23     0.00   0.0  0
 8H1  CONST_48  C27  C28  C23  C24     0.00   0.0  0
 8H1  CONST_49  C27  C26  C25  C24     0.00   0.0  0
 8H1  CONST_50  C28  C23  C24  C25     0.00   0.0  0
 8H1  CONST_51  C28  C27  C26  C25     0.00   0.0  0
 8H1  CONST_52  C4   C3   C2   O1    180.00   0.0  0
 8H1  CONST_53  C12  C13  C2   O1    180.00   0.0  0
 8H1  CONST_54  C3   C2   C13  O2    180.00   0.0  0
 8H1  CONST_55  C11  C12  C13  O2    180.00   0.0  0
 8H1  CONST_56  C7   N1   C8   N3    180.00   0.0  0
 8H1  CONST_57  C5   C9   C8   N3    180.00   0.0  0
 8H1  CONST_58  C10  C9   C8   N3      0.00   0.0  0
 8H1  CONST_59  C15  C16  C17  O3    180.00   0.0  0
 8H1  CONST_60  N4   C18  C17  O3    180.00   0.0  0
 8H1  CONST_61  C25  C24  C23  C22   180.00   0.0  0
 8H1  CONST_62  C27  C28  C23  C22   180.00   0.0  0
 8H1  CONST_63  H6   C6   C7   N1    180.00   0.0  0
 8H1  CONST_64  H12  C12  C13  C2    180.00   0.0  0
 8H1  CONST_65  H3   C3   C4   C5      0.00   0.0  0
 8H1  CONST_66  H10  C10  C9   C5    180.00   0.0  0
 8H1  CONST_67  H16  C16  C15  C7      0.00   0.0  0
 8H1  CONST_68  H19  C19  C15  C7      0.00   0.0  0
 8H1  CONST_69  H18  C18  C17  C16   180.00   0.0  0
 8H1  CONST_70  H25  C25  C24  C23   180.00   0.0  0
 8H1  CONST_71  H27  C27  C28  C23   180.00   0.0  0
 8H1  CONST_72  H28  C28  C23  C24   180.00   0.0  0
 8H1  CONST_73  H26  C26  C25  C24   180.00   0.0  0
 8H1  CONST_74  H24  C24  C25  C26   180.00   0.0  0
 8H1  CONST_75  HN3  N3   C8   N1      0.00   0.0  0
 8H1  Var_01    C3   C2   O1   C1     -0.43  30.0  2
 8H1  Var_02    C24  C23  C22  C21    95.54  30.0  2
 8H1  Var_03    C21  C20  O3   C17  -175.32  30.0  3
 8H1  Var_04    H1   C1   O1   C2   -179.59  30.0  3
 8H1  Var_05    H14  C14  O2   C13  -179.57  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
 8H1  chir_01  C21  N5  C20  C22  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
 8H1  plan-1  O3    0.020
 8H1  plan-1  N4    0.020
 8H1  plan-1  C7    0.020
 8H1  plan-1  C15   0.020
 8H1  plan-1  C16   0.020
 8H1  plan-1  C17   0.020
 8H1  plan-1  C18   0.020
 8H1  plan-1  C19   0.020
 8H1  plan-1  H16   0.020
 8H1  plan-1  H18   0.020
 8H1  plan-1  H19   0.020
 8H1  plan-2  C22   0.020
 8H1  plan-2  C23   0.020
 8H1  plan-2  C24   0.020
 8H1  plan-2  C25   0.020
 8H1  plan-2  C26   0.020
 8H1  plan-2  C27   0.020
 8H1  plan-2  C28   0.020
 8H1  plan-2  H24   0.020
 8H1  plan-2  H25   0.020
 8H1  plan-2  H26   0.020
 8H1  plan-2  H27   0.020
 8H1  plan-2  H28   0.020
 8H1  plan-3  N1    0.020
 8H1  plan-3  O1    0.020
 8H1  plan-3  C2    0.020
 8H1  plan-3  N2    0.020
 8H1  plan-3  C3    0.020
 8H1  plan-3  C4    0.020
 8H1  plan-3  C5    0.020
 8H1  plan-3  C6    0.020
 8H1  plan-3  C7    0.020
 8H1  plan-3  C8    0.020
 8H1  plan-3  C9    0.020
 8H1  plan-3  C10   0.020
 8H1  plan-3  C11   0.020
 8H1  plan-3  C12   0.020
 8H1  plan-3  C13   0.020
 8H1  plan-3  C15   0.020
 8H1  plan-3  H3    0.020
 8H1  plan-3  H6    0.020
 8H1  plan-3  H10   0.020
 8H1  plan-3  H12   0.020
 8H1  plan-3  O2    0.020
 8H1  plan-3  N3    0.020
 8H1  plan-4  C8    0.020
 8H1  plan-4  HN3   0.020
 8H1  plan-4  HN3A  0.020
 8H1  plan-4  N3    0.020

