# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 18:36:27 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5
#
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
 99A  99A  N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide  ligand  71  38  .  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_99A
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
 99A  C15   C  CH3   0  -0.733    6.0848   2.1791   2.5500
 99A  C8    C  CR6   0   0.091    6.2616   1.4917   1.2271
 99A  C9    C  CR16  0  -0.309    7.5402   1.2478   0.7394
 99A  C10   C  CR6   0  -0.070    7.7705   0.6353  -0.4895
 99A  C14   C  C     0   0.455    9.1833   0.4841  -0.9665
 99A  O2    O  O     0  -0.476    9.5173   0.8105  -2.0963
 99A  N2    N  NH2   0  -0.792   10.0393  -0.0090  -0.0603
 99A  C11   C  CR6   0   0.102    6.6950   0.2202  -1.2800
 99A  C13   C  CH3   0  -0.725    6.8588  -0.4463  -2.6156
 99A  C12   C  CR16  0  -0.326    5.4177   0.4266  -0.7718
 99A  C7    C  CR6   0  -0.064    5.1877   1.0555   0.4473
 99A  C6    C  C     0   0.498    3.7718   1.2954   0.8728
 99A  O1    O  O     0  -0.483    3.3783   2.4010   1.2172
 99A  N1    N  NH1   0  -0.637    2.9811   0.2113   0.8234
 99A  C5    C  CH1   0  -0.085    1.5678   0.2417   1.1795
 99A  C30   C  CH2   0  -0.467    1.0903  -1.1660   1.5708
 99A  C4    C  CH2   0  -0.439    0.6983   0.8582   0.0677
 99A  C1    C  CR15  0  -0.119    0.2484  -0.1610  -0.9814
 99A  C2    C  CH2   0  -0.466    1.4059  -0.9244  -1.6397
 99A  C3    C  CH2   0  -0.469    1.6072  -2.1657  -0.7443
 99A  C29   C  CR15  0  -0.141    0.5843  -1.9932   0.3847
 99A  N3    N  NR5   0  -0.467   -0.4587  -1.2369  -0.2926
 99A  C16   C  CR6   0   0.523   -1.7434  -1.1446   0.1178
 99A  C17   C  CR16  0  -0.384   -2.2989  -2.0470   1.0531
 99A  C18   C  CR16  0  -0.149   -3.6269  -1.9303   1.3717
 99A  N5    N  N     0  -0.468   -2.4889  -0.1818  -0.4359
 99A  C28   C  CR16  0  -0.082   -3.7648  -0.0851  -0.1048
 99A  C19   C  CR6   0  -0.175   -4.4088  -0.9187   0.8002
 99A  C20   C  C     0   0.538   -5.8504  -0.8356   1.1397
 99A  O3    O  O     0  -0.494   -6.4396  -1.8002   1.6138
 99A  N4    N  NH1   0  -0.653   -6.4559   0.3448   0.9005
 99A  C21   C  CH2   0  -0.351   -7.8665   0.5842   1.0811
 99A  C22   C  CR6   0   0.108   -8.5992   0.8242  -0.2176
 99A  C23   C  CR16  0  -0.297   -8.3208   0.0689  -1.3542
 99A  C24   C  CR16  0  -0.239   -9.0272   0.2760  -2.5307
 99A  C25   C  CR16  0  -0.270  -10.0236   1.2430  -2.5884
 99A  C26   C  CR16  0  -0.241  -10.3058   2.0016  -1.4609
 99A  C27   C  CR16  0  -0.309   -9.5951   1.7935  -0.2854
 99A  H151  H  HCH3  0   0.254    5.7043   3.1925   2.4250
 99A  H152  H  HCH3  0   0.245    5.3830   1.6493   3.1946
 99A  H153  H  HCH3  0   0.246    7.0359   2.2424   3.0767
 99A  H9    H  HCR6  0   0.261    8.3860   1.5665   1.3376
 99A  H21N  H  HNH2  0   0.413    9.7330  -0.3534   0.8332
 99A  H22N  H  HNH2  0   0.406   11.0131  -0.1222  -0.2922
 99A  H131  H  HCH3  0   0.245    7.5839  -1.2595  -2.5827
 99A  H132  H  HCH3  0   0.243    5.9094  -0.8623  -2.9497
 99A  H133  H  HCH3  0   0.254    7.1984   0.2581  -3.3739
 99A  H12   H  HCR6  0   0.262    4.5712   0.1035  -1.3677
 99A  H1    H  HNH1  0   0.405    3.4169  -0.6788   0.6478
 99A  H301  H  HCH2  0   0.259    1.8846  -1.7002   2.0990
 99A  H302  H  HCH2  0   0.260    0.2718  -1.0599   2.2875
 99A  H41C  H  HCH2  0   0.245   -0.1957   1.2892   0.5266
 99A  H42C  H  HCH2  0   0.255    1.2298   1.6849  -0.4066
 99A  H29   H  HCR5  0   0.274    0.2205  -2.9589   0.7354
 99A  HA    H  HCR5  0   0.266   -0.3983   0.3192  -1.7121
 99A  H21C  H  HCH2  0   0.257    1.1256  -1.2258  -2.6486
 99A  H22C  H  HCH2  0   0.249    2.2961  -0.3040  -1.7284
 99A  H31C  H  HCH2  0   0.264    1.3793  -3.0748  -1.3005
 99A  H32C  H  HCH2  0   0.238    2.6240  -2.2890  -0.3694
 99A  H17   H  HCR6  0   0.273   -1.7002  -2.8201   1.5116
 99A  H18   H  HCR6  0   0.266   -4.0683  -2.6195   2.0797
 99A  H28   H  HCR6  0   0.252   -4.3056   0.7026  -0.6211
 99A  H4    H  HNH1  0   0.406   -5.9029   1.1325   0.6060
 99A  H211  H  HCH2  0   0.270   -8.2937  -0.2773   1.5945
 99A  H212  H  HCH2  0   0.265   -8.0042   1.4411   1.7437
 99A  H23   H  HCR6  0   0.250   -7.5441  -0.6855  -1.3275
 99A  H27   H  HCR6  0   0.251   -9.8167   2.3972   0.5872
 99A  H24   H  HCR6  0   0.255   -8.7987  -0.3198  -3.4054
 99A  H25   H  HCR6  0   0.255  -10.5726   1.4056  -3.5069
 99A  H26   H  HCR6  0   0.256  -11.0752   2.7619  -1.4958
 99A  H5    H  HCH1  0   0.267    1.4829   0.8818   2.0600

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
 99A  C15  C8    single    1.501  0.020  1.501
 99A  C8   C9    aromatic  1.390  0.020  1.390
 99A  C8   C7    aromatic  1.397  0.020  1.397
 99A  C9   C10   aromatic  1.392  0.020  1.392
 99A  C10  C14   single    1.499  0.020  1.499
 99A  C10  C11   aromatic  1.398  0.020  1.398
 99A  C14  O2    double    1.222  0.020  1.222
 99A  C14  N2    single    1.341  0.020  1.341
 99A  C11  C13   single    1.502  0.020  1.502
 99A  C11  C12   aromatic  1.390  0.020  1.390
 99A  C12  C7    aromatic  1.391  0.020  1.391
 99A  C7   C6    single    1.498  0.020  1.498
 99A  C6   O1    double    1.223  0.020  1.223
 99A  C6   N1    single    1.343  0.020  1.343
 99A  N1   C5    single    1.458  0.020  1.458
 99A  C5   C30   single    1.537  0.020  1.537
 99A  C5   C4    single    1.540  0.020  1.540
 99A  C30  C29   single    1.532  0.020  1.532
 99A  C4   C1    single    1.530  0.020  1.530
 99A  C1   C2    single    1.535  0.020  1.535
 99A  C1   N3    single    1.460  0.020  1.460
 99A  C2   C3    single    1.544  0.020  1.544
 99A  C3   C29   single    1.533  0.020  1.533
 99A  C29  N3    single    1.456  0.020  1.456
 99A  N3   C16   single    1.352  0.020  1.352
 99A  C16  C17   aromatic  1.413  0.020  1.413
 99A  C16  N5    aromatic  1.338  0.020  1.338
 99A  C17  C18   aromatic  1.371  0.020  1.371
 99A  C18  C19   aromatic  1.400  0.020  1.400
 99A  N5   C28   aromatic  1.322  0.020  1.322
 99A  C28  C19   aromatic  1.389  0.020  1.389
 99A  C19  C20   single    1.483  0.020  1.483
 99A  C20  O3    double    1.226  0.020  1.226
 99A  C20  N4    single    1.348  0.020  1.348
 99A  N4   C21   single    1.442  0.020  1.442
 99A  C21  C22   single    1.510  0.020  1.510
 99A  C22  C23   aromatic  1.393  0.020  1.393
 99A  C22  C27   aromatic  1.391  0.020  1.391
 99A  C23  C24   aromatic  1.388  0.020  1.388
 99A  C24  C25   aromatic  1.390  0.020  1.390
 99A  C25  C26   aromatic  1.388  0.020  1.388
 99A  C26  C27   aromatic  1.389  0.020  1.389
 99A  C15  H151  single    0.970  0.020  1.090
 99A  C15  H152  single    0.970  0.020  1.090
 99A  C15  H153  single    0.970  0.020  1.090
 99A  C9   H9    single    0.930  0.020  1.080
 99A  N2   H21N  single    0.860  0.020  1.020
 99A  N2   H22N  single    0.860  0.020  1.020
 99A  C13  H131  single    0.970  0.020  1.090
 99A  C13  H132  single    0.970  0.020  1.090
 99A  C13  H133  single    0.970  0.020  1.090
 99A  C12  H12   single    0.930  0.020  1.080
 99A  N1   H1    single    0.860  0.020  1.020
 99A  C30  H301  single    0.970  0.020  1.090
 99A  C30  H302  single    0.970  0.020  1.090
 99A  C4   H41C  single    0.970  0.020  1.090
 99A  C4   H42C  single    0.970  0.020  1.090
 99A  C29  H29   single    0.970  0.020  1.090
 99A  C1   HA    single    0.970  0.020  1.090
 99A  C2   H21C  single    0.970  0.020  1.090
 99A  C2   H22C  single    0.970  0.020  1.090
 99A  C3   H31C  single    0.970  0.020  1.090
 99A  C3   H32C  single    0.970  0.020  1.090
 99A  C17  H17   single    0.930  0.020  1.080
 99A  C18  H18   single    0.930  0.020  1.080
 99A  C28  H28   single    0.930  0.020  1.080
 99A  N4   H4    single    0.860  0.020  1.020
 99A  C21  H211  single    0.970  0.020  1.090
 99A  C21  H212  single    0.970  0.020  1.090
 99A  C23  H23   single    0.930  0.020  1.080
 99A  C27  H27   single    0.930  0.020  1.080
 99A  C24  H24   single    0.930  0.020  1.080
 99A  C25  H25   single    0.930  0.020  1.080
 99A  C26  H26   single    0.930  0.020  1.080
 99A  C5   H5    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
 99A  H153  C15  H152  107.72  3.000
 99A  H153  C15  H151  107.84  3.000
 99A  H152  C15  H151  107.15  3.000
 99A  H153  C15  C8    110.48  3.000
 99A  H152  C15  C8    111.98  3.000
 99A  H151  C15  C8    111.46  3.000
 99A  C7    C8   C9    117.16  3.000
 99A  C7    C8   C15   122.97  3.000
 99A  C9    C8   C15   119.86  3.000
 99A  H9    C9   C10   119.17  3.000
 99A  H9    C9   C8    118.20  3.000
 99A  C10   C9   C8    122.62  3.000
 99A  C11   C10  C14   121.02  3.000
 99A  C11   C10  C9    120.16  3.000
 99A  C14   C10  C9    118.77  3.000
 99A  N2    C14  O2    123.26  3.000
 99A  N2    C14  C10   115.08  3.000
 99A  O2    C14  C10   121.65  3.000
 99A  H22N  N2   H21N  117.43  3.000
 99A  H22N  N2   C14   120.19  3.000
 99A  H21N  N2   C14   122.16  3.000
 99A  C12   C11  C13   119.43  3.000
 99A  C12   C11  C10   117.14  3.000
 99A  C13   C11  C10   123.43  3.000
 99A  H133  C13  H132  107.77  3.000
 99A  H133  C13  H131  107.22  3.000
 99A  H132  C13  H131  107.71  3.000
 99A  H133  C13  C11   111.48  3.000
 99A  H132  C13  C11   110.32  3.000
 99A  H131  C13  C11   112.14  3.000
 99A  H12   C12  C7    119.16  3.000
 99A  H12   C12  C11   118.17  3.000
 99A  C7    C12  C11   122.65  3.000
 99A  C6    C7   C12   118.54  3.000
 99A  C6    C7   C8    121.21  3.000
 99A  C12   C7   C8    120.22  3.000
 99A  N1    C6   O1    123.42  3.000
 99A  N1    C6   C7    114.64  3.000
 99A  O1    C6   C7    121.94  3.000
 99A  H1    N1   C5    118.74  3.000
 99A  H1    N1   C6    117.74  3.000
 99A  C5    N1   C6    123.03  3.000
 99A  H5    C5   C4    107.67  3.000
 99A  H5    C5   C30   107.91  3.000
 99A  C4    C5   C30   112.02  3.000
 99A  H5    C5   N1    106.53  3.000
 99A  C4    C5   N1    112.29  3.000
 99A  C30   C5   N1    110.13  3.000
 99A  H302  C30  H301  105.94  3.000
 99A  H302  C30  C29   108.22  3.000
 99A  H301  C30  C29   110.50  3.000
 99A  H302  C30  C5    108.09  3.000
 99A  H301  C30  C5    110.17  3.000
 99A  C29   C30  C5    113.58  3.000
 99A  H42C  C4   H41C  106.38  3.000
 99A  H42C  C4   C1    110.48  3.000
 99A  H41C  C4   C1    108.05  3.000
 99A  H42C  C4   C5    110.00  3.000
 99A  H41C  C4   C5    108.45  3.000
 99A  C1    C4   C5    113.22  3.000
 99A  HA    C1   N3    110.75  3.000
 99A  HA    C1   C2    112.33  3.000
 99A  N3    C1   C2    101.60  3.000
 99A  HA    C1   C4    109.96  3.000
 99A  N3    C1   C4    108.04  3.000
 99A  C2    C1   C4    113.80  3.000
 99A  H22C  C2   H21C  107.01  3.000
 99A  H22C  C2   C3    113.51  3.000
 99A  H21C  C2   C3    110.37  3.000
 99A  H22C  C2   C1    111.60  3.000
 99A  H21C  C2   C1    109.92  3.000
 99A  C3    C2   C1    104.45  3.000
 99A  H32C  C3   H31C  106.03  3.000
 99A  H32C  C3   C29   112.43  3.000
 99A  H31C  C3   C29   109.28  3.000
 99A  H32C  C3   C2    114.32  3.000
 99A  H31C  C3   C2    110.33  3.000
 99A  C29   C3   C2    104.45  3.000
 99A  H29   C29  N3    111.78  3.000
 99A  H29   C29  C3    111.09  3.000
 99A  N3    C29  C3    101.18  3.000
 99A  H29   C29  C30   109.85  3.000
 99A  N3    C29  C30   108.45  3.000
 99A  C3    C29  C30   114.23  3.000
 99A  C16   N3   C29   125.11  3.000
 99A  C16   N3   C1    123.59  3.000
 99A  C29   N3   C1    104.79  3.000
 99A  N5    C16  C17   120.96  3.000
 99A  N5    C16  N3    116.94  3.000
 99A  C17   C16  N3    122.06  3.000
 99A  H17   C17  C18   119.96  3.000
 99A  H17   C17  C16   121.34  3.000
 99A  C18   C17  C16   118.70  3.000
 99A  H18   C18  C19   119.95  3.000
 99A  H18   C18  C17   119.54  3.000
 99A  C19   C18  C17   120.50  3.000
 99A  C28   N5   C16   119.14  3.000
 99A  H28   C28  C19   120.95  3.000
 99A  H28   C28  N5    114.50  3.000
 99A  C19   C28  N5    124.54  3.000
 99A  C20   C19  C28   124.48  3.000
 99A  C20   C19  C18   119.32  3.000
 99A  C28   C19  C18   116.14  3.000
 99A  N4    C20  O3    122.81  3.000
 99A  N4    C20  C19   116.42  3.000
 99A  O3    C20  C19   120.77  3.000
 99A  H4    N4   C21   116.37  3.000
 99A  H4    N4   C20   119.37  3.000
 99A  C21   N4   C20   124.23  3.000
 99A  H212  C21  H211  106.56  3.000
 99A  H212  C21  C22   109.63  3.000
 99A  H211  C21  C22   109.91  3.000
 99A  H212  C21  N4    109.24  3.000
 99A  H211  C21  N4    108.13  3.000
 99A  C22   C21  N4    113.16  3.000
 99A  C27   C22  C23   118.76  3.000
 99A  C27   C22  C21   119.99  3.000
 99A  C23   C22  C21   121.23  3.000
 99A  H23   C23  C24   119.33  3.000
 99A  H23   C23  C22   120.06  3.000
 99A  C24   C23  C22   120.60  3.000
 99A  H24   C24  C25   120.05  3.000
 99A  H24   C24  C23   119.69  3.000
 99A  C25   C24  C23   120.26  3.000
 99A  H25   C25  C26   120.27  3.000
 99A  H25   C25  C24   120.23  3.000
 99A  C26   C25  C24   119.50  3.000
 99A  H26   C26  C27   119.75  3.000
 99A  H26   C26  C25   120.16  3.000
 99A  C27   C26  C25   120.10  3.000
 99A  H27   C27  C26   119.55  3.000
 99A  H27   C27  C22   119.68  3.000
 99A  C26   C27  C22   120.78  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
 99A  CONST_01  C11   C10  C9   C8      0.00   0.0  0
 99A  CONST_02  C11   C12  C7   C8      0.00   0.0  0
 99A  CONST_03  C12   C7   C8   C9      0.00   0.0  0
 99A  CONST_04  C12   C11  C10  C9      0.00   0.0  0
 99A  CONST_05  C7    C8   C9   C10     0.00   0.0  0
 99A  CONST_06  C7    C12  C11  C10     0.00   0.0  0
 99A  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 99A  CONST_08  C19   C28  N5   C16     0.00   0.0  0
 99A  CONST_09  C28   N5   C16  C17     0.00   0.0  0
 99A  CONST_10  C28   C19  C18  C17     0.00   0.0  0
 99A  CONST_11  N5    C16  C17  C18     0.00   0.0  0
 99A  CONST_12  N5    C28  C19  C18     0.00   0.0  0
 99A  CONST_13  C25   C24  C23  C22     0.00   0.0  0
 99A  CONST_14  C25   C26  C27  C22     0.00   0.0  0
 99A  CONST_15  C26   C27  C22  C23     0.00   0.0  0
 99A  CONST_16  C26   C25  C24  C23     0.00   0.0  0
 99A  CONST_17  C27   C22  C23  C24     0.00   0.0  0
 99A  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 99A  CONST_19  C18   C17  C16  N3    180.00   0.0  0
 99A  CONST_20  C28   N5   C16  N3    180.00   0.0  0
 99A  CONST_21  C10   C9   C8   C15   180.00   0.0  0
 99A  CONST_22  C12   C7   C8   C15   180.00   0.0  0
 99A  CONST_23  C14   C10  C9   C8    180.00   0.0  0
 99A  CONST_24  C6    C7   C8   C9    180.00   0.0  0
 99A  CONST_25  C13   C11  C10  C9    180.00   0.0  0
 99A  CONST_26  C12   C11  C10  C14   180.00   0.0  0
 99A  CONST_27  C6    C7   C12  C11   180.00   0.0  0
 99A  CONST_28  C7    C12  C11  C13   180.00   0.0  0
 99A  CONST_29  C20   C19  C18  C17   180.00   0.0  0
 99A  CONST_30  C20   C19  C28  N5    180.00   0.0  0
 99A  CONST_31  C24   C23  C22  C21   180.00   0.0  0
 99A  CONST_32  C26   C27  C22  C21   180.00   0.0  0
 99A  CONST_33  H12   C12  C7   C8    180.00   0.0  0
 99A  CONST_34  H9    C9   C10  C11   180.00   0.0  0
 99A  CONST_35  H17   C17  C16  N3      0.00   0.0  0
 99A  CONST_36  H18   C18  C17  C16   180.00   0.0  0
 99A  CONST_37  H28   C28  N5   C16   180.00   0.0  0
 99A  CONST_38  H24   C24  C23  C22   180.00   0.0  0
 99A  CONST_39  H26   C26  C27  C22   180.00   0.0  0
 99A  CONST_40  H27   C27  C22  C23   180.00   0.0  0
 99A  CONST_41  H25   C25  C24  C23   180.00   0.0  0
 99A  CONST_42  H23   C23  C24  C25   180.00   0.0  0
 99A  CONST_43  C5    N1   C6   C7    180.00   0.0  0
 99A  CONST_44  C5    N1   C6   O1      0.00   0.0  0
 99A  CONST_45  C21   N4   C20  C19   180.00   0.0  0
 99A  CONST_46  H21N  N2   C14  C10     0.00   0.0  0
 99A  CONST_47  H22N  N2   C14  C10   180.00   0.0  0
 99A  CONST_48  H1    N1   C6   C7      0.00   0.0  0
 99A  CONST_49  H4    N4   C20  C19     0.00   0.0  0
 99A  CONST_50  C21   N4   C20  O3      0.00   0.0  0
 99A  Var_01    C29   C3   C2   C1     -1.94  30.0  3
 99A  Var_02    C17   C16  N3   C1   -164.19  30.0  2
 99A  Var_03    O1    C6   C7   C8     50.04  30.0  2
 99A  Var_04    O2    C14  C10  C9   -131.15  30.0  2
 99A  Var_05    O3    C20  C19  C18   -18.98  30.0  2
 99A  Var_06    C23   C22  C21  N4     41.19  30.0  2
 99A  Var_07    H151  C15  C8   C9    108.94  30.0  2
 99A  Var_08    H131  C13  C11  C10    48.23  30.0  2
 99A  Var_09    C22   C21  N4   C20  -112.30  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
 99A  chir_01  C5   N1  C30  C4   positiv
 99A  chir_02  C1   N3  C2   C4   positiv
 99A  chir_03  C29  N3  C3   C30  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
 99A  plan-1  C15   0.020
 99A  plan-1  C8    0.020
 99A  plan-1  C9    0.020
 99A  plan-1  C10   0.020
 99A  plan-1  C14   0.020
 99A  plan-1  C11   0.020
 99A  plan-1  C13   0.020
 99A  plan-1  C12   0.020
 99A  plan-1  C7    0.020
 99A  plan-1  C6    0.020
 99A  plan-1  H9    0.020
 99A  plan-1  H12   0.020
 99A  plan-2  N3    0.020
 99A  plan-2  C16   0.020
 99A  plan-2  C17   0.020
 99A  plan-2  C18   0.020
 99A  plan-2  N5    0.020
 99A  plan-2  C28   0.020
 99A  plan-2  C19   0.020
 99A  plan-2  C20   0.020
 99A  plan-2  H17   0.020
 99A  plan-2  H18   0.020
 99A  plan-2  H28   0.020
 99A  plan-3  C21   0.020
 99A  plan-3  C22   0.020
 99A  plan-3  C23   0.020
 99A  plan-3  C24   0.020
 99A  plan-3  C25   0.020
 99A  plan-3  C26   0.020
 99A  plan-3  C27   0.020
 99A  plan-3  H23   0.020
 99A  plan-3  H27   0.020
 99A  plan-3  H24   0.020
 99A  plan-3  H25   0.020
 99A  plan-3  H26   0.020
 99A  plan-4  C10   0.020
 99A  plan-4  C14   0.020
 99A  plan-4  O2    0.020
 99A  plan-4  N2    0.020
 99A  plan-4  H21N  0.020
 99A  plan-4  H22N  0.020
 99A  plan-5  C7    0.020
 99A  plan-5  C6    0.020
 99A  plan-5  O1    0.020
 99A  plan-5  N1    0.020
 99A  plan-5  C5    0.020
 99A  plan-5  H1    0.020
 99A  plan-6  C19   0.020
 99A  plan-6  C20   0.020
 99A  plan-6  O3    0.020
 99A  plan-6  N4    0.020
 99A  plan-6  C21   0.020
 99A  plan-6  H4    0.020

