# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:55:37 2021
#   Inital geometry file: a 166 line input string
#   Ligand name: ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C1=C(NCCCn2cc(CN)nn2)N(Cc3ccccc3)C(=O)NC1=O)[S](=O)(=O)c4ccccc4
#
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
 M9Z  M9Z  ~{N}-[6-[3-[4-(aminomethyl)-1,2,3-triazol-1-yl]propylamino]-2,4-bis(oxidanylidene)-1-(phenylmethyl)pyrimidin-5-yl]-~{N}-methyl-benzenesulfonamide  ligand  65  37  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_M9Z
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
 M9Z  CAO  C  CR16  0  -0.235   1.2861   2.1908  11.2358
 M9Z  CAP  C  CR16  0  -0.239   0.8753   1.2802  12.1967
 M9Z  CAQ  C  CR16  0  -0.236   0.3211   0.0657  11.8155
 M9Z  CAR  C  CR16  0  -0.244   0.1679  -0.2427  10.4698
 M9Z  CAS  C  CR16  0  -0.233   0.5771   0.6567   9.4983
 M9Z  CAN  C  CR6   0  -0.175   1.1378   1.8632   9.8947
 M9Z  SAL  S  S     0   1.378   1.7329   2.9810   8.6632
 M9Z  OAT  O  OS    0  -0.651   0.9606   2.7938   7.4453
 M9Z  OAU  O  OS    0  -0.642   1.8145   4.2995   9.2689
 M9Z  NAK  N  N     0  -0.641   3.2952   2.5088   8.3078
 M9Z  CAM  C  CH3   0  -0.524   3.4819   1.4623   7.3012
 M9Z  CAC  C  CR6   0  -0.112   4.2179   2.6125   9.3717
 M9Z  CAD  C  CR6   0   0.592   4.4055   1.5087  10.2646
 M9Z  OAH  O  O     0  -0.454   3.8736   0.4167  10.1770
 M9Z  NAE  N  NR16  0  -0.737   5.2663   1.7824  11.3178
 M9Z  CAF  C  CR6   0   0.721   5.9866   2.9186  11.5178
 M9Z  OAG  O  O     0  -0.467   6.7440   3.0523  12.4549
 M9Z  NAA  N  NR6   0  -0.594   5.8273   3.9163  10.5631
 M9Z  CAI  C  CH2   0  -0.376   6.8259   4.9791  10.6026
 M9Z  CAV  C  CR6   0   0.068   6.5364   6.1053  11.5620
 M9Z  CAW  C  CR16  0  -0.277   7.4091   7.1906  11.5631
 M9Z  CAX  C  CR16  0  -0.234   7.2227   8.2469  12.4396
 M9Z  CAY  C  CR16  0  -0.253   6.1532   8.2370  13.3248
 M9Z  CAZ  C  CR16  0  -0.240   5.2725   7.1671  13.3192
 M9Z  CBA  C  CR16  0  -0.282   5.4631   6.1046  12.4441
 M9Z  CAB  C  CR6   0   0.679   4.9515   3.7745   9.5090
 M9Z  NAJ  N  NH1   0  -0.647   4.8787   4.7483   8.5764
 M9Z  CBB  C  CH2   0  -0.333   4.6129   6.1649   8.8307
 M9Z  CBC  C  CH2   0  -0.447   5.4651   7.0435   7.9251
 M9Z  CBK  C  CH2   0  -0.324   4.9481   8.4666   7.7900
 M9Z  NBD  N  NR5   0  -0.247   5.0043   9.2372   9.0169
 M9Z  CBH  C  CR15  0  -0.081   5.9469  10.1091   9.4124
 M9Z  NBE  N  N     0  -0.105   4.0422   9.1502   9.9193
 M9Z  NBF  N  N     0  -0.307   4.3326   9.9443  10.8906
 M9Z  CBG  C  CR5   0   0.175   5.5039  10.5638  10.6272
 M9Z  CBI  C  CH2   0  -0.370   6.1208  11.5744  11.5316
 M9Z  NBJ  N  NH2   0  -0.792   5.2892  12.7661  11.6303
 M9Z  H1   H  HCR6  0   0.281   1.7102   3.1396  11.5343
 M9Z  H2   H  HCR6  0   0.270   0.9848   1.5240  13.2448
 M9Z  H3   H  HCR6  0   0.270   0.0003  -0.6406  12.5700
 M9Z  H4   H  HCR6  0   0.271  -0.2741  -1.1844  10.1736
 M9Z  H5   H  HCR6  0   0.280   0.4519   0.4156   8.4515
 M9Z  H6   H  HCH3  0   0.264   4.5530   1.3452   7.1554
 M9Z  H7   H  HCH3  0   0.245   3.0685   0.4993   7.6011
 M9Z  H8   H  HCH3  0   0.262   3.0464   1.7681   6.3545
 M9Z  H9   H  HNR6  0   0.426   5.4099   1.0459  11.9979
 M9Z  H10  H  HCH2  0   0.306   7.7826   4.5265  10.8632
 M9Z  H11  H  HCH2  0   0.293   6.9512   5.3592   9.5903
 M9Z  H12  H  HCR6  0   0.250   8.2432   7.2102  10.8707
 M9Z  H13  H  HCR6  0   0.254   7.9101   9.0827  12.4259
 M9Z  H14  H  HCR6  0   0.250   6.0041   9.0614  14.0099
 M9Z  H15  H  HCR6  0   0.254   4.4305   7.1527  13.9991
 M9Z  H16  H  HCR6  0   0.243   4.7541   5.2866  12.4510
 M9Z  H17  H  HNH1  0   0.404   4.3564   4.4194   7.7752
 M9Z  H18  H  HCH2  0   0.275   4.7744   6.4030   9.8789
 M9Z  H19  H  HCH2  0   0.268   3.5524   6.3455   8.6402
 M9Z  H20  H  HCH2  0   0.258   5.4691   6.6202   6.9178
 M9Z  H21  H  HCH2  0   0.250   6.5056   7.0541   8.2613
 M9Z  H22  H  HCH2  0   0.286   5.5358   9.0027   7.0473
 M9Z  H23  H  HCH2  0   0.278   3.9126   8.4667   7.4492
 M9Z  H24  H  HCR5  0   0.303   6.8207  10.3372   8.8257
 M9Z  H25  H  HCH2  0   0.239   6.2167  11.1480  12.5329
 M9Z  H26  H  HCH2  0   0.215   7.1430  11.7675  11.1820
 M9Z  H27  H  HNH2  0   0.351   5.7154  13.4119  12.2830
 M9Z  H28  H  HNH2  0   0.341   5.2803  13.2435  10.7373

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
 M9Z  OAT  SAL  double    1.454  0.020  1.454
 M9Z  CAM  NAK  single    1.464  0.020  1.464
 M9Z  CBK  CBC  single    1.520  0.020  1.520
 M9Z  CBK  NBD  single    1.450  0.020  1.450
 M9Z  CBC  CBB  single    1.523  0.020  1.523
 M9Z  SAL  NAK  single    1.670  0.020  1.670
 M9Z  SAL  OAU  double    1.453  0.020  1.453
 M9Z  SAL  CAN  single    1.766  0.020  1.766
 M9Z  NAK  CAC  single    1.412  0.020  1.412
 M9Z  NAJ  CBB  single    1.464  0.020  1.464
 M9Z  NAJ  CAB  single    1.350  0.020  1.350
 M9Z  NBD  CBH  aromatic  1.344  0.020  1.344
 M9Z  NBD  NBE  aromatic  1.322  0.020  1.322
 M9Z  CBH  CBG  aromatic  1.371  0.020  1.371
 M9Z  CAC  CAB  double    1.381  0.020  1.381
 M9Z  CAC  CAD  single    1.432  0.020  1.432
 M9Z  CAB  NAA  single    1.378  0.020  1.378
 M9Z  CAS  CAN  aromatic  1.388  0.020  1.388
 M9Z  CAS  CAR  aromatic  1.386  0.020  1.386
 M9Z  CAN  CAO  aromatic  1.388  0.020  1.388
 M9Z  NBE  NBF  aromatic  1.288  0.020  1.288
 M9Z  CAD  OAH  double    1.218  0.020  1.218
 M9Z  CAD  NAE  single    1.387  0.020  1.387
 M9Z  NAA  CAI  single    1.459  0.020  1.459
 M9Z  NAA  CAF  single    1.390  0.020  1.390
 M9Z  CAI  CAV  single    1.507  0.020  1.507
 M9Z  CBG  NBF  aromatic  1.351  0.020  1.351
 M9Z  CBG  CBI  single    1.490  0.020  1.490
 M9Z  CAR  CAQ  aromatic  1.389  0.020  1.389
 M9Z  CAO  CAP  aromatic  1.386  0.020  1.386
 M9Z  NAE  CAF  single    1.360  0.020  1.360
 M9Z  CAF  OAG  double    1.212  0.020  1.212
 M9Z  CAW  CAV  aromatic  1.393  0.020  1.393
 M9Z  CAW  CAX  aromatic  1.385  0.020  1.385
 M9Z  CBI  NBJ  single    1.457  0.020  1.457
 M9Z  CAV  CBA  aromatic  1.389  0.020  1.389
 M9Z  CAQ  CAP  aromatic  1.388  0.020  1.388
 M9Z  CAX  CAY  aromatic  1.388  0.020  1.388
 M9Z  CBA  CAZ  aromatic  1.390  0.020  1.390
 M9Z  CAY  CAZ  aromatic  1.386  0.020  1.386
 M9Z  CAO  H1   single    0.930  0.020  1.080
 M9Z  CAP  H2   single    0.930  0.020  1.080
 M9Z  CAQ  H3   single    0.930  0.020  1.080
 M9Z  CAR  H4   single    0.930  0.020  1.080
 M9Z  CAS  H5   single    0.930  0.020  1.080
 M9Z  CAM  H6   single    0.970  0.020  1.090
 M9Z  CAM  H7   single    0.970  0.020  1.090
 M9Z  CAM  H8   single    0.970  0.020  1.090
 M9Z  NAE  H9   single    0.860  0.020  1.020
 M9Z  CAI  H10  single    0.970  0.020  1.090
 M9Z  CAI  H11  single    0.970  0.020  1.090
 M9Z  CAW  H12  single    0.930  0.020  1.080
 M9Z  CAX  H13  single    0.930  0.020  1.080
 M9Z  CAY  H14  single    0.930  0.020  1.080
 M9Z  CAZ  H15  single    0.930  0.020  1.080
 M9Z  CBA  H16  single    0.930  0.020  1.080
 M9Z  NAJ  H17  single    0.890  0.020  1.040
 M9Z  CBB  H18  single    0.970  0.020  1.090
 M9Z  CBB  H19  single    0.970  0.020  1.090
 M9Z  CBC  H20  single    0.970  0.020  1.090
 M9Z  CBC  H21  single    0.970  0.020  1.090
 M9Z  CBK  H22  single    0.970  0.020  1.090
 M9Z  CBK  H23  single    0.970  0.020  1.090
 M9Z  CBH  H24  single    0.930  0.020  1.080
 M9Z  CBI  H25  single    0.970  0.020  1.090
 M9Z  CBI  H26  single    0.970  0.020  1.090
 M9Z  NBJ  H27  single    0.890  0.020  1.040
 M9Z  NBJ  H28  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
 M9Z  H1   CAO  CAN  121.04  3.000
 M9Z  H1   CAO  CAP  120.09  3.000
 M9Z  CAN  CAO  CAP  118.88  3.000
 M9Z  H2   CAP  CAQ  120.24  3.000
 M9Z  H2   CAP  CAO  119.58  3.000
 M9Z  CAQ  CAP  CAO  120.18  3.000
 M9Z  H3   CAQ  CAR  119.86  3.000
 M9Z  H3   CAQ  CAP  119.86  3.000
 M9Z  CAR  CAQ  CAP  120.28  3.000
 M9Z  H4   CAR  CAS  119.59  3.000
 M9Z  H4   CAR  CAQ  120.24  3.000
 M9Z  CAS  CAR  CAQ  120.17  3.000
 M9Z  H5   CAS  CAN  121.12  3.000
 M9Z  H5   CAS  CAR  119.98  3.000
 M9Z  CAN  CAS  CAR  118.90  3.000
 M9Z  SAL  CAN  CAS  119.14  3.000
 M9Z  CAS  CAN  CAO  121.60  3.000
 M9Z  SAL  CAN  CAO  119.22  3.000
 M9Z  NAK  SAL  OAU  107.01  3.000
 M9Z  OAU  SAL  OAT  119.71  3.000
 M9Z  NAK  SAL  OAT  106.39  3.000
 M9Z  OAU  SAL  CAN  107.61  3.000
 M9Z  NAK  SAL  CAN  106.53  3.000
 M9Z  OAT  SAL  CAN  108.88  3.000
 M9Z  CAC  NAK  CAM  119.16  3.000
 M9Z  CAC  NAK  SAL  115.48  3.000
 M9Z  CAM  NAK  SAL  117.88  3.000
 M9Z  H8   CAM  H7   109.66  3.000
 M9Z  H8   CAM  H6   107.96  3.000
 M9Z  H7   CAM  H6   108.38  3.000
 M9Z  H8   CAM  NAK  110.31  3.000
 M9Z  H7   CAM  NAK  113.20  3.000
 M9Z  H6   CAM  NAK  107.15  3.000
 M9Z  CAB  CAC  CAD  121.12  3.000
 M9Z  CAD  CAC  NAK  119.92  3.000
 M9Z  CAB  CAC  NAK  118.93  3.000
 M9Z  NAE  CAD  OAH  120.17  3.000
 M9Z  NAE  CAD  CAC  113.74  3.000
 M9Z  OAH  CAD  CAC  126.09  3.000
 M9Z  H9   NAE  CAF  115.70  3.000
 M9Z  H9   NAE  CAD  117.02  3.000
 M9Z  CAF  NAE  CAD  127.23  3.000
 M9Z  NAA  CAF  OAG  121.56  3.000
 M9Z  OAG  CAF  NAE  122.46  3.000
 M9Z  NAA  CAF  NAE  115.97  3.000
 M9Z  CAB  NAA  CAI  122.06  3.000
 M9Z  CAI  NAA  CAF  115.20  3.000
 M9Z  CAB  NAA  CAF  121.64  3.000
 M9Z  H11  CAI  H10  105.45  3.000
 M9Z  H11  CAI  CAV  110.67  3.000
 M9Z  H10  CAI  CAV  109.07  3.000
 M9Z  H11  CAI  NAA  107.94  3.000
 M9Z  H10  CAI  NAA  107.74  3.000
 M9Z  CAV  CAI  NAA  115.47  3.000
 M9Z  CBA  CAV  CAW  118.95  3.000
 M9Z  CBA  CAV  CAI  123.51  3.000
 M9Z  CAW  CAV  CAI  117.54  3.000
 M9Z  H12  CAW  CAX  119.59  3.000
 M9Z  H12  CAW  CAV  119.72  3.000
 M9Z  CAX  CAW  CAV  120.69  3.000
 M9Z  H13  CAX  CAY  120.19  3.000
 M9Z  H13  CAX  CAW  119.70  3.000
 M9Z  CAY  CAX  CAW  120.11  3.000
 M9Z  H14  CAY  CAZ  120.21  3.000
 M9Z  H14  CAY  CAX  120.29  3.000
 M9Z  CAZ  CAY  CAX  119.50  3.000
 M9Z  H15  CAZ  CBA  119.48  3.000
 M9Z  H15  CAZ  CAY  120.15  3.000
 M9Z  CBA  CAZ  CAY  120.38  3.000
 M9Z  H16  CBA  CAZ  118.94  3.000
 M9Z  H16  CBA  CAV  120.69  3.000
 M9Z  CAZ  CBA  CAV  120.36  3.000
 M9Z  NAJ  CAB  NAA  119.24  3.000
 M9Z  NAA  CAB  CAC  120.02  3.000
 M9Z  NAJ  CAB  CAC  120.63  3.000
 M9Z  H17  NAJ  CBB  111.02  3.000
 M9Z  H17  NAJ  CAB  109.90  3.000
 M9Z  CBB  NAJ  CAB  126.00  3.000
 M9Z  H19  CBB  H18  106.03  3.000
 M9Z  H19  CBB  CBC  110.13  3.000
 M9Z  H18  CBB  CBC  111.35  3.000
 M9Z  H19  CBB  NAJ  107.82  3.000
 M9Z  H18  CBB  NAJ  110.65  3.000
 M9Z  CBC  CBB  NAJ  110.70  3.000
 M9Z  H21  CBC  H20  106.49  3.000
 M9Z  H21  CBC  CBK  109.99  3.000
 M9Z  H20  CBC  CBK  106.38  3.000
 M9Z  H21  CBC  CBB  110.81  3.000
 M9Z  H20  CBC  CBB  109.07  3.000
 M9Z  CBK  CBC  CBB  113.75  3.000
 M9Z  H23  CBK  H22  107.43  3.000
 M9Z  H23  CBK  NBD  107.53  3.000
 M9Z  H22  CBK  NBD  107.14  3.000
 M9Z  H23  CBK  CBC  110.54  3.000
 M9Z  H22  CBK  CBC  109.77  3.000
 M9Z  NBD  CBK  CBC  114.15  3.000
 M9Z  NBE  NBD  CBH  110.63  3.000
 M9Z  NBE  NBD  CBK  120.96  3.000
 M9Z  CBH  NBD  CBK  128.40  3.000
 M9Z  H24  CBH  CBG  132.44  3.000
 M9Z  H24  CBH  NBD  123.12  3.000
 M9Z  CBG  CBH  NBD  104.45  3.000
 M9Z  NBF  NBE  NBD  108.07  3.000
 M9Z  CBG  NBF  NBE  109.34  3.000
 M9Z  CBI  CBG  NBF  123.48  3.000
 M9Z  CBI  CBG  CBH  128.99  3.000
 M9Z  NBF  CBG  CBH  107.51  3.000
 M9Z  H26  CBI  H25  106.19  3.000
 M9Z  H26  CBI  NBJ  114.16  3.000
 M9Z  H25  CBI  NBJ  107.90  3.000
 M9Z  H26  CBI  CBG  108.16  3.000
 M9Z  H25  CBI  CBG  109.15  3.000
 M9Z  NBJ  CBI  CBG  111.08  3.000
 M9Z  H28  NBJ  H27  105.75  3.000
 M9Z  H28  NBJ  CBI  109.33  3.000
 M9Z  H27  NBJ  CBI  108.98  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
 M9Z  CONST_01  CAR  CAS  CAN  CAO     0.00   0.0  0
 M9Z  CONST_02  CAR  CAQ  CAP  CAO     0.00   0.0  0
 M9Z  CONST_03  CAS  CAN  CAO  CAP     0.00   0.0  0
 M9Z  CONST_04  CAS  CAR  CAQ  CAP     0.00   0.0  0
 M9Z  CONST_05  CAN  CAS  CAR  CAQ     0.00   0.0  0
 M9Z  CONST_06  CAN  CAO  CAP  CAQ     0.00   0.0  0
 M9Z  CONST_07  CAY  CAX  CAW  CAV     0.00   0.0  0
 M9Z  CONST_08  CAY  CAZ  CBA  CAV     0.00   0.0  0
 M9Z  CONST_09  CAZ  CBA  CAV  CAW     0.00   0.0  0
 M9Z  CONST_10  CAZ  CAY  CAX  CAW     0.00   0.0  0
 M9Z  CONST_11  CBA  CAV  CAW  CAX     0.00   0.0  0
 M9Z  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 M9Z  CONST_13  NBF  CBG  CBH  NBD     0.00   0.0  0
 M9Z  CONST_14  CBG  NBF  NBE  NBD     0.00   0.0  0
 M9Z  CONST_15  NBF  NBE  NBD  CBH     0.00   0.0  0
 M9Z  CONST_16  NBE  NBF  CBG  CBH     0.00   0.0  0
 M9Z  CONST_17  CBG  CBH  NBD  NBE     0.00   0.0  0
 M9Z  CONST_18  CAF  NAA  CAB  CAC     0.00   0.0  0
 M9Z  CONST_19  CAF  NAE  CAD  CAC     0.00   0.0  0
 M9Z  CONST_20  NAA  CAF  NAE  CAD     0.00   0.0  0
 M9Z  CONST_21  CAB  NAA  CAF  NAE     0.00   0.0  0
 M9Z  CONST_22  SAL  CAN  CAO  CAP   180.00   0.0  0
 M9Z  CONST_23  SAL  CAN  CAS  CAR   180.00   0.0  0
 M9Z  CONST_24  CAX  CAW  CAV  CAI   180.00   0.0  0
 M9Z  CONST_25  CAZ  CBA  CAV  CAI   180.00   0.0  0
 M9Z  CONST_26  CBG  CBH  NBD  CBK   180.00   0.0  0
 M9Z  CONST_27  NBF  NBE  NBD  CBK   180.00   0.0  0
 M9Z  CONST_28  CBI  CBG  CBH  NBD   180.00   0.0  0
 M9Z  CONST_29  CBI  CBG  NBF  NBE   180.00   0.0  0
 M9Z  CONST_30  CAI  NAA  CAB  CAC   180.00   0.0  0
 M9Z  CONST_31  OAG  CAF  NAE  CAD   180.00   0.0  0
 M9Z  CONST_32  CAF  NAE  CAD  OAH   180.00   0.0  0
 M9Z  CONST_33  CAI  NAA  CAF  NAE   180.00   0.0  0
 M9Z  CONST_34  NAJ  CAB  NAA  CAF   180.00   0.0  0
 M9Z  CONST_35  CAB  NAA  CAF  OAG   180.00   0.0  0
 M9Z  CONST_36  H5   CAS  CAN  CAO   180.00   0.0  0
 M9Z  CONST_37  H3   CAQ  CAP  CAO   180.00   0.0  0
 M9Z  CONST_38  H4   CAR  CAQ  CAP   180.00   0.0  0
 M9Z  CONST_39  H1   CAO  CAP  CAQ   180.00   0.0  0
 M9Z  CONST_40  H2   CAP  CAQ  CAR   180.00   0.0  0
 M9Z  CONST_41  H13  CAX  CAW  CAV   180.00   0.0  0
 M9Z  CONST_42  H15  CAZ  CBA  CAV   180.00   0.0  0
 M9Z  CONST_43  H16  CBA  CAV  CAW   180.00   0.0  0
 M9Z  CONST_44  H14  CAY  CAX  CAW   180.00   0.0  0
 M9Z  CONST_45  H12  CAW  CAX  CAY   180.00   0.0  0
 M9Z  CONST_46  H24  CBH  NBD  NBE   180.00   0.0  0
 M9Z  CONST_47  H9   NAE  CAD  CAC   180.00   0.0  0
 M9Z  CONST_49  CAI  NAA  CAF  OAG     0.00   0.0  0
 M9Z  CONST_51  NAJ  CAB  NAA  CAI     0.00   0.0  0
 M9Z  CONST_52  H17  NAJ  CAB  CAC     0.00   0.0  0
 M9Z  Var_01    CAV  CAI  NAA  CAF   -85.65  30.0  3
 M9Z  Var_02    CAW  CAV  CAI  NAA  -175.33  30.0  2
 M9Z  Var_03    OAT  SAL  CAN  CAO  -153.35  30.0  3
 M9Z  Var_04    CAC  NAK  SAL  CAN   -63.88  30.0  3
 M9Z  Var_05    CAB  CAC  NAK  SAL   -92.16  30.0  2
 M9Z  Var_06    CBH  NBD  CBK  CBC    97.12  30.0  2
 M9Z  Var_07    NBJ  CBI  CBG  CBH   113.54  30.0  2
 M9Z  Var_08    CBC  CBB  NAJ  CAB   141.10  30.0  3
 M9Z  Var_09    NBD  CBK  CBC  CBB    66.00  30.0  2
 M9Z  Var_10    H6   CAM  NAK  CAC   -35.61  30.0  3
 M9Z  Var_11    H27  NBJ  CBI  CBG   177.44  30.0  3
 M9Z  Var_12    CBK  CBC  CBB  NAJ   161.11  30.0  1

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
 M9Z  plan-1  CBK  0.020
 M9Z  plan-1  NBD  0.020
 M9Z  plan-1  CBH  0.020
 M9Z  plan-1  NBE  0.020
 M9Z  plan-1  NBF  0.020
 M9Z  plan-1  CBG  0.020
 M9Z  plan-1  CBI  0.020
 M9Z  plan-1  H24  0.020
 M9Z  plan-2  CAO  0.020
 M9Z  plan-2  CAP  0.020
 M9Z  plan-2  CAQ  0.020
 M9Z  plan-2  CAR  0.020
 M9Z  plan-2  CAS  0.020
 M9Z  plan-2  CAN  0.020
 M9Z  plan-2  SAL  0.020
 M9Z  plan-2  H1   0.020
 M9Z  plan-2  H2   0.020
 M9Z  plan-2  H3   0.020
 M9Z  plan-2  H4   0.020
 M9Z  plan-2  H5   0.020
 M9Z  plan-3  NAK  0.020
 M9Z  plan-3  CAC  0.020
 M9Z  plan-3  CAD  0.020
 M9Z  plan-3  OAH  0.020
 M9Z  plan-3  NAE  0.020
 M9Z  plan-3  CAF  0.020
 M9Z  plan-3  OAG  0.020
 M9Z  plan-3  NAA  0.020
 M9Z  plan-3  CAI  0.020
 M9Z  plan-3  CAB  0.020
 M9Z  plan-3  NAJ  0.020
 M9Z  plan-3  CBB  0.020
 M9Z  plan-3  H9   0.020
 M9Z  plan-3  H17  0.020
 M9Z  plan-4  CAI  0.020
 M9Z  plan-4  CAV  0.020
 M9Z  plan-4  CAW  0.020
 M9Z  plan-4  CAX  0.020
 M9Z  plan-4  CAY  0.020
 M9Z  plan-4  CAZ  0.020
 M9Z  plan-4  CBA  0.020
 M9Z  plan-4  H12  0.020
 M9Z  plan-4  H13  0.020
 M9Z  plan-4  H14  0.020
 M9Z  plan-4  H15  0.020
 M9Z  plan-4  H16  0.020

