# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 17:38:14 2020
#   Inital geometry file: a 221 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]4O[C@@H]5CO[C@@H](CCc6ccccc6)O[C@H]5[C@H](O)[C@H]4N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O
#
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
 M5Z  M5Z  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranoside'  ligand  104  51  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M5Z
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
 M5Z  C11   C  CH1   0   0.275    1.5461  -0.3224  -0.3775
 M5Z  O11   O  O2    0  -0.521    1.3183   0.8966   0.2697
 M5Z  C16   C  CR6   0   0.131   10.2838  -0.9174   0.1848
 M5Z  C21   C  CH1   0  -0.202    1.7522  -1.3996   0.6955
 M5Z  N21   N  NH2   0  -0.820    0.7080  -1.5051   1.6912
 M5Z  C26   C  CR16  0  -0.311   10.9381  -2.0868   0.5668
 M5Z  C31   C  CH1   0   0.043    3.1013  -1.2496   1.4111
 M5Z  O31   O  OH1   0  -0.678    3.2761  -2.3067   2.3162
 M5Z  C36   C  CR16  0  -0.239   12.1615  -2.0391   1.2220
 M5Z  C41   C  CH1   0   0.013    4.1721  -1.2571   0.3486
 M5Z  O41   O  O2    0  -0.503    5.4623  -1.0858   0.8959
 M5Z  C46   C  CR16  0  -0.274   12.7510  -0.8149   1.5099
 M5Z  C51   C  CH1   0   0.004    3.8969  -0.1152  -0.6257
 M5Z  O51   O  O2    0  -0.501    2.6460  -0.2665  -1.2544
 M5Z  C56   C  CR16  0  -0.240   12.1083   0.3580   1.1349
 M5Z  C61   C  CH2   0  -0.223    4.9981  -0.1034  -1.6716
 M5Z  O61   O  O2    0  -0.490    6.2435  -0.0277  -1.0055
 M5Z  C66   C  CR16  0  -0.310   10.8855   0.3044   0.4790
 M5Z  CBJ   C  CH1   0   0.316    6.4410  -1.0866  -0.1097
 M5Z  C12   C  CH1   0  -0.139   -0.6498   4.5043  -0.7927
 M5Z  C22   C  CH2   0  -0.470    0.8706   4.4356  -0.8367
 M5Z  C32   C  CH1   0  -0.105    1.3987   3.2709  -0.0047
 M5Z  C42   C  CH1   0   0.063    0.8012   1.9562  -0.5139
 M5Z  C52   C  CH1   0   0.011   -0.7274   2.0196  -0.4194
 M5Z  C62   C  CH1   0   0.097   -1.2348   3.1784  -1.2688
 M5Z  N12   N  NH2   0  -0.808   -1.2687   5.5623  -1.5749
 M5Z  N32   N  NH2   0  -0.798    2.8481   3.2296  -0.0857
 M5Z  O52   O  O2    0  -0.511   -1.2751   0.8045  -0.8821
 M5Z  O62   O  OH1   0  -0.694   -2.6431   3.2389  -1.2188
 M5Z  C43   C  CH1   0  -0.041   -3.0847  -1.8689   0.0439
 M5Z  O43   O  O2    0  -0.494   -2.1979  -0.8277   0.4333
 M5Z  C13   C  CH1   0   0.304   -2.4488   0.3515  -0.2872
 M5Z  C23   C  CH1   0  -0.016   -3.4886  -0.0190  -1.3514
 M5Z  O23   O  OH1   0  -0.682   -4.3263   1.0232  -1.7390
 M5Z  C3'   C  CH1   0  -0.051   -4.2321  -1.1646  -0.6737
 M5Z  O33   O  O2    0  -0.509   -5.1131  -0.6555   0.3030
 M5Z  C53   C  CH2   0  -0.138   -2.3766  -2.8989  -0.8175
 M5Z  O53   O  OH1   0  -0.661   -1.3435  -3.4715  -0.0517
 M5Z  C54   C  CH1   0   0.028   -8.4704  -1.7394   0.0688
 M5Z  O54   O  O2    0  -0.504   -7.0832  -1.7098   0.3684
 M5Z  C14   C  CH1   0   0.337   -6.4435  -0.5353  -0.0558
 M5Z  C24   C  CH1   0  -0.173   -7.0323   0.6998   0.6227
 M5Z  N24   N  NH2   0  -0.826   -6.8266   0.6350   2.0677
 M5Z  C34   C  CH1   0  -0.007   -8.5428   0.7487   0.3655
 M5Z  O34   O  OH1   0  -0.666   -8.7311   1.0202  -1.0023
 M5Z  C44   C  CH1   0  -0.020   -9.1858  -0.5902   0.7794
 M5Z  O44   O  OH1   0  -0.694   -9.1821  -0.7311   2.1776
 M5Z  H11   H  HCH1  0   0.241    0.6993  -0.5934  -1.0114
 M5Z  H21   H  HCH1  0   0.251    1.7826  -2.3550   0.1594
 M5Z  HN21  H  HNH2  0   0.345    0.4415  -0.5843   2.0175
 M5Z  HN2A  H  HNH2  0   0.372   -0.1192  -1.9130   1.2747
 M5Z  H26   H  HCR6  0   0.245   10.4875  -3.0471   0.3440
 M5Z  H31   H  HCH1  0   0.200    3.1279  -0.2804   1.9372
 M5Z  HO31  H  HOH1  0   0.441    2.3994  -2.4390   2.7089
 M5Z  H36   H  HCR6  0   0.253   12.6561  -2.9601   1.5036
 M5Z  H41   H  HCH1  0   0.220    4.1258  -2.2148  -0.1980
 M5Z  H45   H  HCH2  0   0.252    8.8395  -0.1319  -1.1785
 M5Z  H45A  H  HCH2  0   0.243    8.8651  -1.8827  -1.0870
 M5Z  H46   H  HCR6  0   0.253   13.7052  -0.7751   2.0196
 M5Z  H51   H  HCH1  0   0.229    3.9477   0.8298  -0.0740
 M5Z  H56   H  HCR6  0   0.253   12.5614   1.3175   1.3495
 M5Z  H61   H  HCH2  0   0.216    4.9416  -1.0083  -2.2930
 M5Z  H61A  H  HCH2  0   0.254    4.9211   0.7663  -2.3251
 M5Z  H66   H  HCR6  0   0.246   10.3944   1.2259   0.1883
 M5Z  HBJ   H  HCH1  0   0.192    6.3825  -2.0420  -0.6651
 M5Z  H12   H  HCH1  0   0.242   -0.9632   4.6549   0.2469
 M5Z  H22   H  HCH2  0   0.228    1.2105   4.3277  -1.8733
 M5Z  H22A  H  HCH2  0   0.252    1.2917   5.3718  -0.4600
 M5Z  H32   H  HCH1  0   0.210    1.0432   3.4137   1.0295
 M5Z  H42   H  HCH1  0   0.226    1.0988   1.8290  -1.5637
 M5Z  H52   H  HCH1  0   0.231   -1.0116   2.1835   0.6306
 M5Z  H62   H  HCH1  0   0.205   -0.9011   3.0089  -2.3065
 M5Z  HN12  H  HNH2  0   0.364   -1.1270   6.4611  -1.1332
 M5Z  HN1A  H  HNH2  0   0.351   -0.8388   5.6203  -2.4912
 M5Z  HN32  H  HNH2  0   0.348    3.2157   4.1400   0.1650
 M5Z  HN3A  H  HNH2  0   0.353    3.2061   2.5963   0.6167
 M5Z  HO62  H  HOH1  0   0.456   -2.8610   4.1454  -1.4943
 M5Z  H43   H  HCH1  0   0.255   -3.4523  -2.3662   0.9475
 M5Z  H13   H  HCH1  0   0.211   -2.8481   1.1117   0.3979
 M5Z  H23   H  HCH1  0   0.214   -2.9442  -0.4334  -2.2147
 M5Z  HO23  H  HOH1  0   0.459   -3.8191   1.8524  -1.7043
 M5Z  H3'   H  HCH1  0   0.269   -4.7532  -1.8232  -1.3775
 M5Z  H53   H  HCH2  0   0.204   -3.1130  -3.6530  -1.1255
 M5Z  H53A  H  HCH2  0   0.204   -1.9902  -2.4315  -1.7315
 M5Z  HO53  H  HOH1  0   0.461   -0.7946  -4.0073  -0.6311
 M5Z  H54   H  HCH1  0   0.203   -8.6187  -1.6183  -1.0156
 M5Z  H14   H  HCH1  0   0.202   -6.5557  -0.4229  -1.1444
 M5Z  H24   H  HCH1  0   0.246   -6.5572   1.5772   0.1647
 M5Z  HN24  H  HNH2  0   0.369   -5.8536   0.4515   2.2791
 M5Z  HN2B  H  HNH2  0   0.370   -7.0391   1.5365   2.4778
 M5Z  H34   H  HCH1  0   0.233   -8.9760   1.5475   0.9870
 M5Z  HO34  H  HOH1  0   0.455   -9.6767   1.0551  -1.1791
 M5Z  H44   H  HCH1  0   0.232  -10.2336  -0.5918   0.4509
 M5Z  HO44  H  HOH1  0   0.444   -8.2929  -0.4306   2.4654
 M5Z  HN64  H  HNH2  0   0.339   -7.3823  -4.1916  -0.1394
 M5Z  HN6A  H  HNH2  0   0.348   -8.7476  -5.0455  -0.0843
 M5Z  C35   C  CH2   0  -0.492    7.8021  -0.9400   0.5339
 M5Z  C45   C  CH2   0  -0.514    8.9403  -0.9707  -0.4879
 M5Z  C64   C  CH2   0  -0.294   -8.9880  -3.1087   0.4622
 M5Z  N64   N  NH2   0  -0.804   -8.3706  -4.1457  -0.3525
 M5Z  H35   H  HCH2  0   0.250    7.9295  -1.7607   1.2440
 M5Z  H35A  H  HCH2  0   0.243    7.8370  -0.0094   1.1083
 M5Z  H64   H  HCH2  0   0.201   -8.8485  -3.2490   1.5414
 M5Z  H64A  H  HCH2  0   0.222  -10.0658  -3.1236   0.2810

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
 M5Z  C11  O11   single    1.399  0.020  1.399
 M5Z  C11  C21   single    1.534  0.020  1.534
 M5Z  C11  O51   single    1.408  0.020  1.408
 M5Z  O11  C42   single    1.416  0.020  1.416
 M5Z  C12  N12   single    1.454  0.020  1.454
 M5Z  C12  C22   single    1.523  0.020  1.523
 M5Z  C12  C62   single    1.525  0.020  1.525
 M5Z  C13  C23   single    1.533  0.020  1.533
 M5Z  C13  O43   single    1.404  0.020  1.404
 M5Z  C13  O52   single    1.392  0.020  1.392
 M5Z  C14  C24   single    1.527  0.020  1.527
 M5Z  C14  O33   single    1.383  0.020  1.383
 M5Z  C14  O54   single    1.403  0.020  1.403
 M5Z  C16  C26   aromatic  1.393  0.020  1.393
 M5Z  C16  C45   single    1.503  0.020  1.503
 M5Z  C16  C66   aromatic  1.393  0.020  1.393
 M5Z  C21  N21   single    1.447  0.020  1.447
 M5Z  C21  C31   single    1.534  0.020  1.534
 M5Z  C22  C32   single    1.526  0.020  1.526
 M5Z  C23  O23   single    1.392  0.020  1.392
 M5Z  C23  C3'   single    1.525  0.020  1.525
 M5Z  C24  N24   single    1.461  0.020  1.461
 M5Z  C24  C34   single    1.533  0.020  1.533
 M5Z  C26  C36   aromatic  1.389  0.020  1.389
 M5Z  C3'  O33   single    1.410  0.020  1.410
 M5Z  C3'  C43   single    1.526  0.020  1.526
 M5Z  C31  O31   single    1.403  0.020  1.403
 M5Z  C31  C41   single    1.508  0.020  1.508
 M5Z  C32  N32   single    1.452  0.020  1.452
 M5Z  C32  C42   single    1.531  0.020  1.531
 M5Z  C34  O34   single    1.407  0.020  1.407
 M5Z  C34  C44   single    1.542  0.020  1.542
 M5Z  C35  C45   single    1.530  0.020  1.530
 M5Z  C35  CBJ   single    1.513  0.020  1.513
 M5Z  C36  C46   aromatic  1.389  0.020  1.389
 M5Z  C41  O41   single    1.412  0.020  1.412
 M5Z  C41  C51   single    1.526  0.020  1.526
 M5Z  O41  CBJ   single    1.403  0.020  1.403
 M5Z  C42  C52   single    1.533  0.020  1.533
 M5Z  C43  O43   single    1.422  0.020  1.422
 M5Z  C43  C53   single    1.518  0.020  1.518
 M5Z  C44  O44   single    1.405  0.020  1.405
 M5Z  C44  C54   single    1.529  0.020  1.529
 M5Z  C46  C56   aromatic  1.389  0.020  1.389
 M5Z  C51  O51   single    1.408  0.020  1.408
 M5Z  C51  C61   single    1.519  0.020  1.519
 M5Z  C52  O52   single    1.411  0.020  1.411
 M5Z  C52  C62   single    1.524  0.020  1.524
 M5Z  C53  O53   single    1.408  0.020  1.408
 M5Z  C54  O54   single    1.419  0.020  1.419
 M5Z  C54  C64   single    1.516  0.020  1.516
 M5Z  C56  C66   aromatic  1.389  0.020  1.389
 M5Z  C61  O61   single    1.414  0.020  1.414
 M5Z  O61  CBJ   single    1.401  0.020  1.401
 M5Z  C62  O62   single    1.411  0.020  1.411
 M5Z  C64  N64   single    1.456  0.020  1.456
 M5Z  C11  H11   single    0.970  0.020  1.090
 M5Z  C12  H12   single    0.970  0.020  1.090
 M5Z  N12  HN12  single    0.890  0.020  1.040
 M5Z  N12  HN1A  single    0.890  0.020  1.040
 M5Z  C13  H13   single    0.970  0.020  1.090
 M5Z  C14  H14   single    0.970  0.020  1.090
 M5Z  C21  H21   single    0.970  0.020  1.090
 M5Z  N21  HN21  single    0.890  0.020  1.040
 M5Z  N21  HN2A  single    0.890  0.020  1.040
 M5Z  C22  H22   single    0.970  0.020  1.090
 M5Z  C22  H22A  single    0.970  0.020  1.090
 M5Z  C23  H23   single    0.970  0.020  1.090
 M5Z  O23  HO23  single    0.850  0.020  0.980
 M5Z  C24  H24   single    0.970  0.020  1.090
 M5Z  N24  HN24  single    0.890  0.020  1.040
 M5Z  N24  HN2B  single    0.890  0.020  1.040
 M5Z  C26  H26   single    0.930  0.020  1.080
 M5Z  C3'  H3'   single    0.970  0.020  1.090
 M5Z  C31  H31   single    0.970  0.020  1.090
 M5Z  O31  HO31  single    0.850  0.020  0.980
 M5Z  C32  H32   single    0.970  0.020  1.090
 M5Z  N32  HN32  single    0.890  0.020  1.040
 M5Z  N32  HN3A  single    0.890  0.020  1.040
 M5Z  C34  H34   single    0.970  0.020  1.090
 M5Z  O34  HO34  single    0.850  0.020  0.980
 M5Z  C35  H35   single    0.970  0.020  1.090
 M5Z  C35  H35A  single    0.970  0.020  1.090
 M5Z  C36  H36   single    0.930  0.020  1.080
 M5Z  C41  H41   single    0.970  0.020  1.090
 M5Z  C42  H42   single    0.970  0.020  1.090
 M5Z  C43  H43   single    0.970  0.020  1.090
 M5Z  C44  H44   single    0.970  0.020  1.090
 M5Z  O44  HO44  single    0.850  0.020  0.980
 M5Z  C45  H45   single    0.970  0.020  1.090
 M5Z  C45  H45A  single    0.970  0.020  1.090
 M5Z  C46  H46   single    0.930  0.020  1.080
 M5Z  C51  H51   single    0.970  0.020  1.090
 M5Z  C52  H52   single    0.970  0.020  1.090
 M5Z  C53  H53   single    0.970  0.020  1.090
 M5Z  C53  H53A  single    0.970  0.020  1.090
 M5Z  O53  HO53  single    0.850  0.020  0.980
 M5Z  C54  H54   single    0.970  0.020  1.090
 M5Z  C56  H56   single    0.930  0.020  1.080
 M5Z  C61  H61   single    0.970  0.020  1.090
 M5Z  C61  H61A  single    0.970  0.020  1.090
 M5Z  C62  H62   single    0.970  0.020  1.090
 M5Z  O62  HO62  single    0.850  0.020  0.980
 M5Z  C64  H64   single    0.970  0.020  1.090
 M5Z  C64  H64A  single    0.970  0.020  1.090
 M5Z  N64  HN64  single    0.890  0.020  1.040
 M5Z  N64  HN6A  single    0.890  0.020  1.040
 M5Z  C66  H66   single    0.930  0.020  1.080
 M5Z  CBJ  HBJ   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
 M5Z  H11   C11  O51   104.72  3.000
 M5Z  H11   C11  C21   109.63  3.000
 M5Z  O51   C11  C21   111.01  3.000
 M5Z  H11   C11  O11   111.01  3.000
 M5Z  O51   C11  O11   112.38  3.000
 M5Z  C21   C11  O11   108.07  3.000
 M5Z  C42   O11  C11   117.11  3.000
 M5Z  C66   C16  C45   120.76  3.000
 M5Z  C66   C16  C26   118.38  3.000
 M5Z  C45   C16  C26   120.83  3.000
 M5Z  H21   C21  C31   106.79  3.000
 M5Z  H21   C21  N21   107.04  3.000
 M5Z  C31   C21  N21   108.71  3.000
 M5Z  H21   C21  C11   105.88  3.000
 M5Z  C31   C21  C11   112.06  3.000
 M5Z  N21   C21  C11   115.82  3.000
 M5Z  HN2A  N21  HN21  106.50  3.000
 M5Z  HN2A  N21  C21   109.64  3.000
 M5Z  HN21  N21  C21   110.20  3.000
 M5Z  H26   C26  C36   119.57  3.000
 M5Z  H26   C26  C16   119.48  3.000
 M5Z  C36   C26  C16   120.95  3.000
 M5Z  H31   C31  C41   108.86  3.000
 M5Z  H31   C31  O31   110.58  3.000
 M5Z  C41   C31  O31   111.24  3.000
 M5Z  H31   C31  C21   109.23  3.000
 M5Z  C41   C31  C21   107.16  3.000
 M5Z  O31   C31  C21   109.69  3.000
 M5Z  HO31  O31  C31   104.56  3.000
 M5Z  H36   C36  C46   120.13  3.000
 M5Z  H36   C36  C26   119.74  3.000
 M5Z  C46   C36  C26   120.13  3.000
 M5Z  H41   C41  C51   109.00  3.000
 M5Z  H41   C41  O41   109.61  3.000
 M5Z  C51   C41  O41   108.75  3.000
 M5Z  H41   C41  C31   108.87  3.000
 M5Z  C51   C41  C31   108.54  3.000
 M5Z  O41   C41  C31   112.03  3.000
 M5Z  CBJ   O41  C41   111.07  3.000
 M5Z  H46   C46  C56   120.26  3.000
 M5Z  H46   C46  C36   120.27  3.000
 M5Z  C56   C46  C36   119.46  3.000
 M5Z  H51   C51  C61   107.85  3.000
 M5Z  H51   C51  O51   111.03  3.000
 M5Z  C61   C51  O51   109.72  3.000
 M5Z  H51   C51  C41   108.40  3.000
 M5Z  C61   C51  C41   108.34  3.000
 M5Z  O51   C51  C41   111.40  3.000
 M5Z  C51   O51  C11   114.84  3.000
 M5Z  H56   C56  C66   119.76  3.000
 M5Z  H56   C56  C46   120.08  3.000
 M5Z  C66   C56  C46   120.16  3.000
 M5Z  H61A  C61  H61   108.31  3.000
 M5Z  H61A  C61  O61   107.56  3.000
 M5Z  H61   C61  O61   110.83  3.000
 M5Z  H61A  C61  C51   111.56  3.000
 M5Z  H61   C61  C51   110.22  3.000
 M5Z  O61   C61  C51   108.34  3.000
 M5Z  CBJ   O61  C61   112.63  3.000
 M5Z  H66   C66  C56   119.52  3.000
 M5Z  H66   C66  C16   119.56  3.000
 M5Z  C56   C66  C16   120.92  3.000
 M5Z  HBJ   CBJ  O61   108.92  3.000
 M5Z  HBJ   CBJ  O41   108.86  3.000
 M5Z  O61   CBJ  O41   111.07  3.000
 M5Z  HBJ   CBJ  C35   110.17  3.000
 M5Z  O61   CBJ  C35   109.00  3.000
 M5Z  O41   CBJ  C35   108.82  3.000
 M5Z  H12   C12  N12   106.77  3.000
 M5Z  H12   C12  C62   107.80  3.000
 M5Z  N12   C12  C62   107.54  3.000
 M5Z  H12   C12  C22   108.61  3.000
 M5Z  C62   C12  C22   109.55  3.000
 M5Z  N12   C12  C22   116.26  3.000
 M5Z  H22A  C22  H22   106.90  3.000
 M5Z  H22A  C22  C32   109.42  3.000
 M5Z  H22   C22  C32   109.46  3.000
 M5Z  H22A  C22  C12   109.63  3.000
 M5Z  H22   C22  C12   109.96  3.000
 M5Z  C32   C22  C12   111.37  3.000
 M5Z  H32   C32  N32   112.19  3.000
 M5Z  H32   C32  C42   107.29  3.000
 M5Z  N32   C32  C42   110.27  3.000
 M5Z  H32   C32  C22   107.52  3.000
 M5Z  C42   C32  C22   109.82  3.000
 M5Z  N32   C32  C22   109.68  3.000
 M5Z  H42   C42  C52   109.50  3.000
 M5Z  H42   C42  C32   108.14  3.000
 M5Z  C52   C42  C32   109.46  3.000
 M5Z  H42   C42  O11   110.08  3.000
 M5Z  C52   C42  O11   111.17  3.000
 M5Z  C32   C42  O11   108.43  3.000
 M5Z  H52   C52  O52   109.94  3.000
 M5Z  H52   C52  C62   109.43  3.000
 M5Z  O52   C52  C62   110.05  3.000
 M5Z  H52   C52  C42   108.82  3.000
 M5Z  C62   C52  C42   109.22  3.000
 M5Z  O52   C52  C42   109.35  3.000
 M5Z  H62   C62  O62   110.00  3.000
 M5Z  H62   C62  C52   107.86  3.000
 M5Z  O62   C62  C52   110.20  3.000
 M5Z  H62   C62  C12   108.13  3.000
 M5Z  O62   C62  C12   109.55  3.000
 M5Z  C52   C62  C12   111.06  3.000
 M5Z  HN1A  N12  HN12  106.53  3.000
 M5Z  HN1A  N12  C12   110.32  3.000
 M5Z  HN12  N12  C12   110.61  3.000
 M5Z  HN3A  N32  HN32  105.21  3.000
 M5Z  HN3A  N32  C32   109.41  3.000
 M5Z  HN32  N32  C32   108.83  3.000
 M5Z  C13   O52  C52   117.88  3.000
 M5Z  HO62  O62  C62   104.70  3.000
 M5Z  H43   C43  C53   108.46  3.000
 M5Z  H43   C43  C3'   110.20  3.000
 M5Z  C53   C43  C3'   113.41  3.000
 M5Z  H43   C43  O43   108.41  3.000
 M5Z  C53   C43  O43   111.18  3.000
 M5Z  C3'   C43  O43   105.06  3.000
 M5Z  C13   O43  C43   111.28  3.000
 M5Z  H13   C13  C23   110.70  3.000
 M5Z  H13   C13  O43   109.03  3.000
 M5Z  C23   C13  O43   105.92  3.000
 M5Z  H13   C13  O52   110.36  3.000
 M5Z  O43   C13  O52   110.00  3.000
 M5Z  C23   C13  O52   110.73  3.000
 M5Z  H23   C23  C3'   107.86  3.000
 M5Z  H23   C23  O23   111.15  3.000
 M5Z  C3'   C23  O23   113.13  3.000
 M5Z  H23   C23  C13   107.44  3.000
 M5Z  C3'   C23  C13   101.76  3.000
 M5Z  O23   C23  C13   114.86  3.000
 M5Z  HO23  O23  C23   108.33  3.000
 M5Z  H3'   C3'  O33   111.38  3.000
 M5Z  H3'   C3'  C23   113.46  3.000
 M5Z  O33   C3'  C23   109.95  3.000
 M5Z  H3'   C3'  C43   112.47  3.000
 M5Z  O33   C3'  C43   108.10  3.000
 M5Z  C23   C3'  C43   100.91  3.000
 M5Z  C14   O33  C3'   116.91  3.000
 M5Z  H53A  C53  H53   107.16  3.000
 M5Z  H53A  C53  O53   111.60  3.000
 M5Z  H53   C53  O53   111.43  3.000
 M5Z  H53A  C53  C43   110.37  3.000
 M5Z  H53   C53  C43   108.20  3.000
 M5Z  O53   C53  C43   108.04  3.000
 M5Z  HO53  O53  C53   108.54  3.000
 M5Z  H54   C54  C64   107.99  3.000
 M5Z  H54   C54  C44   108.18  3.000
 M5Z  C64   C54  C44   113.49  3.000
 M5Z  H54   C54  O54   109.70  3.000
 M5Z  C64   C54  O54   107.32  3.000
 M5Z  C44   C54  O54   110.09  3.000
 M5Z  C14   O54  C54   113.53  3.000
 M5Z  H14   C14  C24   108.52  3.000
 M5Z  H14   C14  O54   109.77  3.000
 M5Z  C24   C14  O54   111.52  3.000
 M5Z  H14   C14  O33   111.32  3.000
 M5Z  O54   C14  O33   106.70  3.000
 M5Z  C24   C14  O33   109.02  3.000
 M5Z  H24   C24  C34   109.32  3.000
 M5Z  H24   C24  N24   112.78  3.000
 M5Z  C34   C24  N24   107.82  3.000
 M5Z  H24   C24  C14   107.11  3.000
 M5Z  C34   C24  C14   109.34  3.000
 M5Z  N24   C24  C14   110.44  3.000
 M5Z  HN2B  N24  HN24  106.17  3.000
 M5Z  HN2B  N24  C24   109.35  3.000
 M5Z  HN24  N24  C24   110.48  3.000
 M5Z  H34   C34  C44   108.32  3.000
 M5Z  H34   C34  O34   110.86  3.000
 M5Z  C44   C34  O34   111.88  3.000
 M5Z  H34   C34  C24   108.43  3.000
 M5Z  C44   C34  C24   109.76  3.000
 M5Z  O34   C34  C24   107.52  3.000
 M5Z  HO34  O34  C34   108.48  3.000
 M5Z  H44   C44  O44   107.46  3.000
 M5Z  H44   C44  C34   108.60  3.000
 M5Z  O44   C44  C34   110.67  3.000
 M5Z  H44   C44  C54   107.84  3.000
 M5Z  O44   C44  C54   112.69  3.000
 M5Z  C34   C44  C54   109.44  3.000
 M5Z  HO44  O44  C44   105.27  3.000
 M5Z  H35A  C35  H35   107.09  3.000
 M5Z  H35A  C35  CBJ   109.54  3.000
 M5Z  H35   C35  CBJ   107.98  3.000
 M5Z  H35A  C35  C45   110.12  3.000
 M5Z  H35   C35  C45   109.41  3.000
 M5Z  CBJ   C35  C45   112.54  3.000
 M5Z  H45A  C45  H45   106.74  3.000
 M5Z  H45A  C45  C35   109.35  3.000
 M5Z  H45   C45  C35   109.79  3.000
 M5Z  H45A  C45  C16   109.64  3.000
 M5Z  H45   C45  C16   109.78  3.000
 M5Z  C35   C45  C16   111.43  3.000
 M5Z  H64A  C64  H64   106.66  3.000
 M5Z  H64A  C64  N64   108.40  3.000
 M5Z  H64   C64  N64   113.91  3.000
 M5Z  H64A  C64  C54   107.82  3.000
 M5Z  H64   C64  C54   109.11  3.000
 M5Z  N64   C64  C54   110.69  3.000
 M5Z  HN6A  N64  HN64  105.52  3.000
 M5Z  HN6A  N64  C64   109.09  3.000
 M5Z  HN64  N64  C64   109.18  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
 M5Z  CONST_01  C46   C36  C26  C16     0.00   0.0  0
 M5Z  CONST_02  C46   C56  C66  C16     0.00   0.0  0
 M5Z  CONST_03  C56   C66  C16  C26     0.00   0.0  0
 M5Z  CONST_04  C56   C46  C36  C26     0.00   0.0  0
 M5Z  CONST_05  C66   C16  C26  C36     0.00   0.0  0
 M5Z  CONST_06  C66   C56  C46  C36     0.00   0.0  0
 M5Z  CONST_07  C45   C16  C26  C36   180.00   0.0  0
 M5Z  CONST_08  C56   C66  C16  C45   180.00   0.0  0
 M5Z  CONST_09  H36   C36  C26  C16   180.00   0.0  0
 M5Z  CONST_10  H56   C56  C66  C16   180.00   0.0  0
 M5Z  CONST_11  H66   C66  C16  C26   180.00   0.0  0
 M5Z  CONST_12  H46   C46  C36  C26   180.00   0.0  0
 M5Z  CONST_13  H26   C26  C36  C46   180.00   0.0  0
 M5Z  Var_01    H61   C61  O61  CBJ   -63.10  30.0  1
 M5Z  Var_02    CBJ   C35  C45  C16  -176.13  30.0  1
 M5Z  Var_03    C35   C45  C16  C26    89.70  30.0  2
 M5Z  Var_04    HN64  N64  C64  C54    66.39  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
 M5Z  chir_01  C11  O11  C21  O51  positiv
 M5Z  chir_02  C21  N21  C11  C31  negativ
 M5Z  chir_03  C31  O31  C21  C41  positiv
 M5Z  chir_04  C41  O41  C51  C31  positiv
 M5Z  chir_05  C51  O51  C41  C61  negativ
 M5Z  chir_06  CBJ  O41  O61  C35  negativ
 M5Z  chir_07  C12  N12  C22  C62  positiv
 M5Z  chir_08  C32  N32  C42  C22  positiv
 M5Z  chir_09  C42  O11  C52  C32  negativ
 M5Z  chir_10  C52  O52  C62  C42  positiv
 M5Z  chir_11  C62  O62  C52  C12  positiv
 M5Z  chir_12  C43  O43  C3'  C53  negativ
 M5Z  chir_13  C13  O52  O43  C23  positiv
 M5Z  chir_14  C23  O23  C3'  C13  positiv
 M5Z  chir_15  C3'  O33  C23  C43  negativ
 M5Z  chir_16  C54  O54  C44  C64  positiv
 M5Z  chir_17  C14  O54  O33  C24  positiv
 M5Z  chir_18  C24  N24  C34  C14  positiv
 M5Z  chir_19  C34  O34  C24  C44  positiv
 M5Z  chir_20  C44  O44  C34  C54  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
 M5Z  plan-1  C16  0.020
 M5Z  plan-1  C26  0.020
 M5Z  plan-1  C36  0.020
 M5Z  plan-1  C46  0.020
 M5Z  plan-1  C56  0.020
 M5Z  plan-1  C66  0.020
 M5Z  plan-1  H26  0.020
 M5Z  plan-1  H36  0.020
 M5Z  plan-1  H46  0.020
 M5Z  plan-1  H56  0.020
 M5Z  plan-1  H66  0.020
 M5Z  plan-1  C45  0.020

