# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 20:00:34 2022
#   Inital geometry file: a 141 line input string
#   Ligand name: 5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
#
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
 8MU  8MU  "5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine"
  ligand  56  31  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8MU
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
 8MU  C4   C  CR6   0   0.271  28.4772  12.3780  -0.3384
 8MU  C5   C  CR6   0  -0.345  28.2736  13.2070   0.7629
 8MU  C6   C  CR6   0   0.462  28.7018  14.5545   0.6184
 8MU  N1   N  N     0  -0.502  29.2590  14.9856  -0.5076
 8MU  N3   N  N     0  -0.498  29.0341  12.8139  -1.4615
 8MU  C2   C  CR6   0   0.536  29.3988  14.1009  -1.4925
 8MU  CAG  C  CSP   0   0.097  27.6658  12.7698   1.9657
 8MU  CAH  C  CSP   0   0.146  27.1490  12.4425   3.0072
 8MU  CAI  C  CH1   0  -0.507  26.4727  12.0812   4.2504
 8MU  CAJ  C  CH3   0  -0.637  25.0418  12.6420   4.2741
 8MU  CAK  C  CR6   0   0.141  26.4588  10.5843   4.4970
 8MU  CAL  C  CR16  0  -0.397  26.3317   9.6802   3.4555
 8MU  CAM  C  CR6   0   0.011  26.2324   8.2910   3.6616
 8MU  CAN  C  CR6   0   0.084  26.1174   7.3542   2.5289
 8MU  CAO  C  CR16  0  -0.300  26.8947   7.5336   1.3840
 8MU  CAP  C  CR16  0  -0.274  26.7678   6.6907   0.2919
 8MU  CAQ  C  CR6   0   0.081  25.8629   5.6323   0.3096
 8MU  CAR  C  CH2   0  -0.340  25.7375   4.6898  -0.8599
 8MU  CAT  C  CR16  0  -0.291  25.0895   5.4516   1.4521
 8MU  CAU  C  CR16  0  -0.287  25.2136   6.2929   2.5477
 8MU  CAV  C  CR56  0   0.234  26.2673   7.8814   4.9773
 8MU  CAX  C  CH2   0   0.064  26.1261   6.7513   6.8796
 8MU  CAZ  C  CR56  0   0.328  26.3942   8.7786   6.0253
 8MU  CBA  C  CR16  0  -0.409  26.4921  10.1317   5.8244
 8MU  CBC  C  CH2   0  -0.541  28.0354  10.9456  -0.3130
 8MU  CBD  C  CH3   0  -0.672  26.5502  10.8078  -0.6465
 8MU  NAA  N  NH2   0  -0.819  29.9908  14.5350  -2.6210
 8MU  NAE  N  NH2   0  -0.827  28.5604  15.4320   1.6171
 8MU  NAS  N  NH2   0  -0.791  25.8630   5.3818  -2.1306
 8MU  OAW  O  O     0  -0.479  26.2525   6.6175   5.4723
 8MU  OAY  O  O     0  -0.484  26.4511   8.0972   7.1954
 8MU  H1   H  HCH1  0   0.282  27.0262  12.5471   5.0729
 8MU  H2   H  HCH3  0   0.241  24.5649  12.4082   5.2259
 8MU  H3   H  HCH3  0   0.239  25.0470  13.7247   4.1505
 8MU  H4   H  HCH3  0   0.232  24.4457  12.2050   3.4732
 8MU  H5   H  HCR6  0   0.264  26.2858  10.0507   2.4382
 8MU  H6   H  HCR6  0   0.261  27.6197   8.3377   1.3499
 8MU  H7   H  HCR6  0   0.246  27.3790   6.8597  -0.5854
 8MU  H8   H  HCH2  0   0.215  24.8060   4.1182  -0.7515
 8MU  H9   H  HCH2  0   0.240  26.5460   3.9547  -0.8005
 8MU  H10  H  HCR6  0   0.247  24.3661   4.6451   1.4857
 8MU  H11  H  HCR6  0   0.247  24.5760   6.1343   3.4076
 8MU  H12  H  HCH2  0   0.231  25.0953   6.5356   7.1838
 8MU  H13  H  HCH2  0   0.245  26.8206   6.0759   7.3788
 8MU  H14  H  HCR6  0   0.269  26.5952  10.8223   6.6521
 8MU  H15  H  HCH2  0   0.248  28.2333  10.5152   0.6710
 8MU  H16  H  HCH2  0   0.249  28.6279  10.3872  -1.0387
 8MU  H17  H  HCH3  0   0.238  26.2572   9.7577  -0.6569
 8MU  H18  H  HCH3  0   0.231  25.9280  11.3189   0.0883
 8MU  H19  H  HCH3  0   0.234  26.3299  11.2281  -1.6281
 8MU  H20  H  HNH2  0   0.393  29.9664  13.9529  -3.4397
 8MU  H21  H  HNH2  0   0.393  30.1302  15.5212  -2.7549
 8MU  H22  H  HNH2  0   0.397  28.8517  16.3859   1.4929
 8MU  H23  H  HNH2  0   0.407  28.1218  15.1744   2.4839
 8MU  H24  H  HNH2  0   0.353  25.8837   4.7042  -2.8814
 8MU  H25  H  HNH2  0   0.343  25.0421   5.9524  -2.2889

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
 8MU  NAA  C2   single    1.346  0.020  1.346
 8MU  NAS  CAR  single    1.452  0.020  1.452
 8MU  C2   N3   aromatic  1.338  0.020  1.338
 8MU  C2   N1   aromatic  1.331  0.020  1.331
 8MU  CBD  CBC  single    1.528  0.020  1.528
 8MU  CAR  CAQ  single    1.507  0.020  1.507
 8MU  N3   C4   aromatic  1.327  0.020  1.327
 8MU  N1   C6   aromatic  1.328  0.020  1.328
 8MU  CAP  CAQ  aromatic  1.393  0.020  1.393
 8MU  CAP  CAO  aromatic  1.385  0.020  1.385
 8MU  C4   CBC  single    1.499  0.020  1.499
 8MU  C4   C5   aromatic  1.393  0.020  1.393
 8MU  CAQ  CAT  aromatic  1.391  0.020  1.391
 8MU  C6   C5   aromatic  1.421  0.020  1.421
 8MU  C6   NAE  single    1.337  0.020  1.337
 8MU  C5   CAG  single    1.417  0.020  1.417
 8MU  CAO  CAN  aromatic  1.395  0.020  1.395
 8MU  CAT  CAU  aromatic  1.387  0.020  1.387
 8MU  CAG  CAH  triple    1.208  0.020  1.208
 8MU  CAN  CAU  aromatic  1.394  0.020  1.394
 8MU  CAN  CAM  single    1.474  0.020  1.474
 8MU  CAH  CAI  single    1.461  0.020  1.461
 8MU  CAL  CAM  aromatic  1.408  0.020  1.408
 8MU  CAL  CAK  aromatic  1.385  0.020  1.385
 8MU  CAM  CAV  aromatic  1.378  0.020  1.378
 8MU  CAJ  CAI  single    1.537  0.020  1.537
 8MU  CAI  CAK  single    1.517  0.020  1.517
 8MU  CAK  CBA  aromatic  1.403  0.020  1.403
 8MU  CAV  OAW  single    1.357  0.020  1.357
 8MU  CAV  CAZ  aromatic  1.385  0.020  1.385
 8MU  OAW  CAX  single    1.419  0.020  1.419
 8MU  CBA  CAZ  aromatic  1.371  0.020  1.371
 8MU  CAZ  OAY  single    1.355  0.020  1.355
 8MU  CAX  OAY  single    1.420  0.020  1.420
 8MU  CAI  H1   single    0.970  0.020  1.090
 8MU  CAJ  H2   single    0.970  0.020  1.090
 8MU  CAJ  H3   single    0.970  0.020  1.090
 8MU  CAJ  H4   single    0.970  0.020  1.090
 8MU  CAL  H5   single    0.930  0.020  1.080
 8MU  CAO  H6   single    0.930  0.020  1.080
 8MU  CAP  H7   single    0.930  0.020  1.080
 8MU  CAR  H8   single    0.970  0.020  1.090
 8MU  CAR  H9   single    0.970  0.020  1.090
 8MU  CAT  H10  single    0.930  0.020  1.080
 8MU  CAU  H11  single    0.930  0.020  1.080
 8MU  CAX  H12  single    0.970  0.020  1.090
 8MU  CAX  H13  single    0.970  0.020  1.090
 8MU  CBA  H14  single    0.930  0.020  1.080
 8MU  CBC  H15  single    0.970  0.020  1.090
 8MU  CBC  H16  single    0.970  0.020  1.090
 8MU  CBD  H17  single    0.970  0.020  1.090
 8MU  CBD  H18  single    0.970  0.020  1.090
 8MU  CBD  H19  single    0.970  0.020  1.090
 8MU  NAA  H20  single    0.890  0.020  1.040
 8MU  NAA  H21  single    0.890  0.020  1.040
 8MU  NAE  H22  single    0.860  0.020  1.020
 8MU  NAE  H23  single    0.860  0.020  1.020
 8MU  NAS  H24  single    0.890  0.020  1.040
 8MU  NAS  H25  single    0.890  0.020  1.040

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
 8MU  CBC  C4   N3   116.86  3.000
 8MU  CBC  C4   C5   120.80  3.000
 8MU  N3   C4   C5   122.32  3.000
 8MU  CAG  C5   C6   120.54  3.000
 8MU  CAG  C5   C4   123.37  3.000
 8MU  C6   C5   C4   116.08  3.000
 8MU  NAE  C6   N1   117.69  3.000
 8MU  NAE  C6   C5   120.96  3.000
 8MU  N1   C6   C5   121.35  3.000
 8MU  C2   N1   C6   117.10  3.000
 8MU  C2   N3   C4   116.74  3.000
 8MU  NAA  C2   N3   116.70  3.000
 8MU  N3   C2   N1   126.40  3.000
 8MU  NAA  C2   N1   116.88  3.000
 8MU  CAH  CAG  C5   180.00  3.000
 8MU  CAI  CAH  CAG  180.00  3.000
 8MU  H1   CAI  CAK  107.60  3.000
 8MU  H1   CAI  CAJ  107.68  3.000
 8MU  CAK  CAI  CAJ  110.42  3.000
 8MU  H1   CAI  CAH  107.45  3.000
 8MU  CAK  CAI  CAH  112.74  3.000
 8MU  CAJ  CAI  CAH  110.73  3.000
 8MU  H4   CAJ  H3   108.52  3.000
 8MU  H4   CAJ  H2   108.44  3.000
 8MU  H3   CAJ  H2   108.32  3.000
 8MU  H4   CAJ  CAI  110.58  3.000
 8MU  H3   CAJ  CAI  110.87  3.000
 8MU  H2   CAJ  CAI  110.03  3.000
 8MU  CBA  CAK  CAL  120.21  3.000
 8MU  CBA  CAK  CAI  118.16  3.000
 8MU  CAL  CAK  CAI  121.51  3.000
 8MU  H5   CAL  CAM  118.14  3.000
 8MU  H5   CAL  CAK  119.13  3.000
 8MU  CAM  CAL  CAK  122.72  3.000
 8MU  CAV  CAM  CAN  123.13  3.000
 8MU  CAV  CAM  CAL  115.54  3.000
 8MU  CAN  CAM  CAL  121.33  3.000
 8MU  CAU  CAN  CAO  118.04  3.000
 8MU  CAU  CAN  CAM  121.60  3.000
 8MU  CAO  CAN  CAM  120.34  3.000
 8MU  H6   CAO  CAP  119.22  3.000
 8MU  H6   CAO  CAN  119.61  3.000
 8MU  CAP  CAO  CAN  121.17  3.000
 8MU  H7   CAP  CAQ  119.72  3.000
 8MU  H7   CAP  CAO  119.48  3.000
 8MU  CAQ  CAP  CAO  120.80  3.000
 8MU  CAT  CAQ  CAR  120.64  3.000
 8MU  CAT  CAQ  CAP  118.05  3.000
 8MU  CAR  CAQ  CAP  121.30  3.000
 8MU  H9   CAR  H8   105.77  3.000
 8MU  H9   CAR  NAS  107.68  3.000
 8MU  H8   CAR  NAS  114.06  3.000
 8MU  H9   CAR  CAQ  108.45  3.000
 8MU  H8   CAR  CAQ  108.62  3.000
 8MU  NAS  CAR  CAQ  111.94  3.000
 8MU  H10  CAT  CAU  119.12  3.000
 8MU  H10  CAT  CAQ  119.54  3.000
 8MU  CAU  CAT  CAQ  121.34  3.000
 8MU  H11  CAU  CAT  119.08  3.000
 8MU  H11  CAU  CAN  120.28  3.000
 8MU  CAT  CAU  CAN  120.61  3.000
 8MU  OAW  CAV  CAZ  109.16  3.000
 8MU  CAZ  CAV  CAM  122.14  3.000
 8MU  OAW  CAV  CAM  128.64  3.000
 8MU  H13  CAX  H12  110.50  3.000
 8MU  H13  CAX  OAY  109.86  3.000
 8MU  H12  CAX  OAY  109.88  3.000
 8MU  H13  CAX  OAW  109.82  3.000
 8MU  H12  CAX  OAW  109.90  3.000
 8MU  OAY  CAX  OAW  106.83  3.000
 8MU  OAY  CAZ  CBA  128.28  3.000
 8MU  OAY  CAZ  CAV  109.35  3.000
 8MU  CBA  CAZ  CAV  122.32  3.000
 8MU  H14  CBA  CAZ  121.61  3.000
 8MU  H14  CBA  CAK  121.32  3.000
 8MU  CAZ  CBA  CAK  117.08  3.000
 8MU  H16  CBC  H15  107.41  3.000
 8MU  H16  CBC  CBD  109.67  3.000
 8MU  H15  CBC  CBD  109.70  3.000
 8MU  H16  CBC  C4   108.53  3.000
 8MU  H15  CBC  C4   109.78  3.000
 8MU  CBD  CBC  C4   111.65  3.000
 8MU  H19  CBD  H18  108.10  3.000
 8MU  H19  CBD  H17  107.97  3.000
 8MU  H18  CBD  H17  107.73  3.000
 8MU  H19  CBD  CBC  110.98  3.000
 8MU  H18  CBD  CBC  111.42  3.000
 8MU  H17  CBD  CBC  110.50  3.000
 8MU  H21  NAA  H20  117.61  3.000
 8MU  H21  NAA  C2   119.28  3.000
 8MU  H20  NAA  C2   119.04  3.000
 8MU  H23  NAE  H22  118.44  3.000
 8MU  H23  NAE  C6   121.48  3.000
 8MU  H22  NAE  C6   119.99  3.000
 8MU  H25  NAS  H24  106.14  3.000
 8MU  H25  NAS  CAR  109.60  3.000
 8MU  H24  NAS  CAR  109.39  3.000
 8MU  CAX  OAW  CAV  105.95  3.000
 8MU  CAZ  OAY  CAX  105.95  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
 8MU  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 8MU  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 8MU  CONST_03  C2   N3   C4   C5      0.00   0.0  0
 8MU  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 8MU  CONST_05  N3   C2   N1   C6      0.00   0.0  0
 8MU  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 8MU  CONST_07  CAN  CAM  CAL  CAK   180.00   0.0  0
 8MU  CONST_08  CAV  CAM  CAL  CAK     0.00   0.0  0
 8MU  CONST_09  CAV  CAZ  CBA  CAK     0.00   0.0  0
 8MU  CONST_12  CAZ  CAV  CAM  CAL     0.00   0.0  0
 8MU  CONST_13  CAZ  CBA  CAK  CAL     0.00   0.0  0
 8MU  CONST_14  CAP  CAO  CAN  CAM   180.00   0.0  0
 8MU  CONST_15  CAT  CAU  CAN  CAM   180.00   0.0  0
 8MU  CONST_16  CBA  CAK  CAL  CAM     0.00   0.0  0
 8MU  CONST_17  CBA  CAZ  CAV  CAM     0.00   0.0  0
 8MU  CONST_18  CAQ  CAP  CAO  CAN     0.00   0.0  0
 8MU  CONST_19  CAQ  CAT  CAU  CAN     0.00   0.0  0
 8MU  CONST_20  CAZ  CAV  CAM  CAN   180.00   0.0  0
 8MU  CONST_21  CAT  CAQ  CAP  CAO     0.00   0.0  0
 8MU  CONST_22  CAT  CAU  CAN  CAO     0.00   0.0  0
 8MU  CONST_24  CAU  CAT  CAQ  CAP     0.00   0.0  0
 8MU  CONST_25  CAU  CAN  CAO  CAP     0.00   0.0  0
 8MU  CONST_27  OAW  CAV  CAM  CAN     0.00   0.0  0
 8MU  CONST_28  NAA  C2   N3   C4    180.00   0.0  0
 8MU  CONST_29  NAE  C6   C5   C4    180.00   0.0  0
 8MU  CONST_30  NAA  C2   N1   C6    180.00   0.0  0
 8MU  CONST_31  CBC  C4   C5   C6    180.00   0.0  0
 8MU  CONST_32  CAG  C5   C6   N1    180.00   0.0  0
 8MU  CONST_33  CAG  C5   C4   N3    180.00   0.0  0
 8MU  CONST_34  CBC  C4   N3   C2    180.00   0.0  0
 8MU  CONST_35  NAE  C6   N1   C2    180.00   0.0  0
 8MU  CONST_36  CAM  CAL  CAK  CAI   180.00   0.0  0
 8MU  CONST_37  CAZ  CBA  CAK  CAI   180.00   0.0  0
 8MU  CONST_38  CAR  CAQ  CAP  CAO   180.00   0.0  0
 8MU  CONST_39  CAU  CAT  CAQ  CAR   180.00   0.0  0
 8MU  CONST_40  H14  CBA  CAK  CAL   180.00   0.0  0
 8MU  CONST_41  H6   CAO  CAN  CAM     0.00   0.0  0
 8MU  CONST_42  H11  CAU  CAN  CAM     0.00   0.0  0
 8MU  CONST_43  H7   CAP  CAO  CAN   180.00   0.0  0
 8MU  CONST_44  H10  CAT  CAU  CAN   180.00   0.0  0
 8MU  CONST_45  H5   CAL  CAM  CAN     0.00   0.0  0
 8MU  CONST_46  H11  CAU  CAN  CAO   180.00   0.0  0
 8MU  CONST_47  H10  CAT  CAQ  CAP   180.00   0.0  0
 8MU  CONST_48  H6   CAO  CAP  CAQ   180.00   0.0  0
 8MU  CONST_49  H11  CAU  CAT  CAQ   180.00   0.0  0
 8MU  CONST_50  H7   CAP  CAQ  CAT   180.00   0.0  0
 8MU  CONST_51  H6   CAO  CAN  CAU   180.00   0.0  0
 8MU  CONST_52  H5   CAL  CAM  CAV   180.00   0.0  0
 8MU  CONST_53  H14  CBA  CAZ  CAV   180.00   0.0  0
 8MU  CONST_54  H5   CAL  CAK  CBA   180.00   0.0  0
 8MU  CONST_55  H14  CBA  CAZ  OAY     0.00   0.0  0
 8MU  CONST_56  H22  NAE  C6   C5    180.00   0.0  0
 8MU  CONST_57  H23  NAE  C6   C5      0.00   0.0  0
 8MU  CONST_58  H20  NAA  C2   N1    180.00   0.0  0
 8MU  CONST_59  H21  NAA  C2   N1      0.00   0.0  0
 8MU  CONST_60  H22  NAE  C6   N1      0.00   0.0  0
 8MU  CONST_61  H23  NAE  C6   N1    180.00   0.0  0
 8MU  CONST_62  H20  NAA  C2   N3      0.00   0.0  0
 8MU  CONST_63  H21  NAA  C2   N3    180.00   0.0  0
 8MU  Var_01    CAX  OAW  CAV  CAM  -172.50  30.0  1
 8MU  Var_02    OAY  CAX  OAW  CAV   -16.30  30.0  1
 8MU  Var_03    CAX  OAY  CAZ  CAV    -9.77  30.0  1
 8MU  Var_04    CAZ  CAV  OAW  CAX    10.48  30.0  1
 8MU  Var_05    CBA  CAZ  OAY  CAX   172.65  30.0  1
 8MU  Var_06    OAW  CAX  OAY  CAZ    16.03  30.0  1
 8MU  Var_07    H12  CAX  OAW  CAV   102.86  30.0  1
 8MU  Var_08    H13  CAX  OAW  CAV  -135.39  30.0  1
 8MU  Var_09    H12  CAX  OAY  CAZ  -103.14  30.0  1
 8MU  Var_10    H13  CAX  OAY  CAZ   135.09  30.0  1
 8MU  Var_11    CBD  CBC  C4   C5     82.46  30.0  2
 8MU  Var_12    CBD  CBC  C4   N3    -95.96  30.0  2
 8MU  Var_13    NAS  CAR  CAQ  CAP   -38.12  30.0  2
 8MU  Var_14    NAS  CAR  CAQ  CAT   143.06  30.0  2
 8MU  Var_15    H15  CBC  C4   C5    -39.42  30.0  2
 8MU  Var_16    H16  CBC  C4   C5   -156.54  30.0  2
 8MU  Var_17    H15  CBC  C4   N3    142.16  30.0  2
 8MU  Var_18    H16  CBC  C4   N3     25.04  30.0  2
 8MU  Var_19    H8   CAR  CAQ  CAP  -164.96  30.0  2
 8MU  Var_20    H9   CAR  CAQ  CAP    80.54  30.0  2
 8MU  Var_21    H8   CAR  CAQ  CAT    16.22  30.0  2
 8MU  Var_22    H9   CAR  CAQ  CAT   -98.28  30.0  2
 8MU  Var_23    CAI  CAH  CAG  C5     66.38  30.0  1
 8MU  Var_24    H17  CBD  CBC  C4    178.03  30.0  3
 8MU  Var_25    H18  CBD  CBC  C4    -62.23  30.0  3
 8MU  Var_26    H19  CBD  CBC  C4     58.30  30.0  3
 8MU  Var_27    H24  NAS  CAR  CAQ   173.32  30.0  3
 8MU  Var_28    H25  NAS  CAR  CAQ   -70.69  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
 8MU  chir_01  CAI  CAH  CAJ  CAK  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
 8MU  plan-1  C4   0.020
 8MU  plan-1  C5   0.020
 8MU  plan-1  C6   0.020
 8MU  plan-1  N1   0.020
 8MU  plan-1  N3   0.020
 8MU  plan-1  C2   0.020
 8MU  plan-1  CAG  0.020
 8MU  plan-1  CAH  0.020
 8MU  plan-1  CBC  0.020
 8MU  plan-1  NAA  0.020
 8MU  plan-1  NAE  0.020
 8MU  plan-2  CAM  0.020
 8MU  plan-2  CAN  0.020
 8MU  plan-2  CAO  0.020
 8MU  plan-2  CAP  0.020
 8MU  plan-2  CAQ  0.020
 8MU  plan-2  CAR  0.020
 8MU  plan-2  CAT  0.020
 8MU  plan-2  CAU  0.020
 8MU  plan-2  H6   0.020
 8MU  plan-2  H7   0.020
 8MU  plan-2  H10  0.020
 8MU  plan-2  H11  0.020
 8MU  plan-3  CAI  0.020
 8MU  plan-3  CAK  0.020
 8MU  plan-3  CAL  0.020
 8MU  plan-3  CAM  0.020
 8MU  plan-3  CAN  0.020
 8MU  plan-3  CAV  0.020
 8MU  plan-3  CAZ  0.020
 8MU  plan-3  CBA  0.020
 8MU  plan-3  OAW  0.020
 8MU  plan-3  OAY  0.020
 8MU  plan-3  H5   0.020
 8MU  plan-3  H14  0.020
 8MU  plan-4  C2   0.020
 8MU  plan-4  NAA  0.020
 8MU  plan-4  H20  0.020
 8MU  plan-4  H21  0.020
 8MU  plan-5  C6   0.020
 8MU  plan-5  NAE  0.020
 8MU  plan-5  H22  0.020
 8MU  plan-5  H23  0.020

