# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  9 08:42:08 2022
#   Inital geometry file: a 241 line input string
#   Ligand name: (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc(C)c(O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC\C=C/[C@@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6(C)CC6)NC(=O)O[C@@H]7CCC[C@H]7F)nc2c1
#
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
 ZJM  ZJM  "(1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate"  ligand  104  55  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZJM
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
 ZJM  C13   C  CH1   0  -0.283   -9.9802  11.4048  14.8059
 ZJM  C15   C  CH1   0  -0.160  -14.1305  15.0697  13.7644
 ZJM  C22   C  CH2   0  -0.460  -14.8434  13.2269  15.3701
 ZJM  C24   C  CR6   0   0.466  -10.7820  19.4660  16.1562
 ZJM  C28   C  CR66  0   0.181   -9.2134  21.5433  16.7055
 ZJM  C01   C  CH1   0  -0.174  -10.9228  15.6022  15.7772
 ZJM  C02   C  CH2   0  -0.517  -10.9023  16.4980  17.0203
 ZJM  C04   C  C     0   0.563  -10.6161  14.1523  16.1206
 ZJM  C05   C  CH1   0  -0.033  -12.0006  17.5138  16.7430
 ZJM  C06   C  CH2   0  -0.286  -13.0716  16.6701  16.0790
 ZJM  C08   C  C     0   0.564  -12.6633  15.0414  14.2034
 ZJM  C11   C  CT    0   0.046   -9.1763  12.2703  15.7807
 ZJM  C12   C  C     0   0.614   -8.8224  11.7481  17.1349
 ZJM  C14   C  CH2   0  -0.478   -8.5208  11.6070  14.6016
 ZJM  C18   C  CH2   0  -0.477  -14.7216  13.6667  13.9129
 ZJM  C19   C  C     0   0.769  -13.7908  16.7172  12.0322
 ZJM  C23   C  CH2   0  -0.432  -15.2071  11.7453  15.5421
 ZJM  C25   C  CR6   0   0.138  -10.3713  20.3736  15.1154
 ZJM  C27   C  CR66  0   0.278   -9.6222  20.6415  17.7064
 ZJM  C29   C  CR16  0  -0.457   -9.2079  20.8195  19.0388
 ZJM  C31   C  CR16  0  -0.293   -8.3851  22.6265  17.0614
 ZJM  C32   C  CH3   0  -0.733  -10.8185  20.1701  13.7047
 ZJM  C33   C  CR6   0   0.390   -8.3984  21.8873  19.3613
 ZJM  C34   C  CR16  0  -0.335   -7.9868  22.7975  18.3569
 ZJM  C36   C  CH3   0  -0.438   -8.3028  21.2810  21.6478
 ZJM  C42   C  CT    0  -0.288   -7.9376  13.9889  20.2750
 ZJM  C43   C  CH2   0  -0.463   -6.7287  14.7922  19.8898
 ZJM  C44   C  CH2   0  -0.460   -6.8300  14.2189  21.2619
 ZJM  C45   C  CH3   0  -0.655   -9.2811  14.6437  20.4674
 ZJM  C46   C  C1    0  -0.197  -10.5761  10.0901  15.1158
 ZJM  C47   C  C1    0  -0.204  -11.8761   9.8051  15.0133
 ZJM  C48   C  CH2   0  -0.500  -12.9970  10.7372  14.6713
 ZJM  C49   C  CH2   0  -0.426  -14.0142  10.8281  15.8114
 ZJM  C50   C  CH1   0  -0.053  -13.3877  18.1618  10.2036
 ZJM  C51   C  CH1   0   0.164  -11.8598  18.2130  10.1926
 ZJM  C52   C  CH2   0  -0.504  -11.4620  17.3351   9.0198
 ZJM  C53   C  CH2   0  -0.452  -12.6375  17.3946   8.0199
 ZJM  C54   C  CH2   0  -0.476  -13.7421  18.2021   8.7260
 ZJM  F55   F  F     0  -0.384  -11.5094  19.5437   9.9384
 ZJM  N03   N  NT    0  -0.469  -12.2947  15.7117  15.3041
 ZJM  N10   N  NH1   0  -0.688   -9.4260  13.6706  15.6942
 ZJM  N17   N  NH1   0  -0.672  -14.2044  15.4874  12.3833
 ZJM  N26   N  N     0  -0.469  -10.4216  19.5916  17.3903
 ZJM  N30   N  N     0  -0.397   -9.6060  21.3776  15.4169
 ZJM  N37   N  NC1   0  -0.838   -8.5140  12.7219  18.0493
 ZJM  O07   O  O2    0  -0.471  -11.5794  18.4743  15.7716
 ZJM  O09   O  O     0  -0.448  -11.3845  13.4806  16.7816
 ZJM  O16   O  O     0  -0.488  -11.8563  14.3741  13.5680
 ZJM  O20   O  O2    0  -0.488  -13.8118  16.8908  10.7073
 ZJM  O21   O  O     0  -0.506  -13.4495  17.5696  12.8280
 ZJM  O35   O  O2    0  -0.462   -7.9463  22.1555  20.5950
 ZJM  O38   O  O     0  -0.436   -8.7794  10.5703  17.4123
 ZJM  O40   O  OS    0  -0.639   -6.7007  11.7502  19.5789
 ZJM  O41   O  OS    0  -0.636   -9.0987  11.6203  20.2698
 ZJM  S39   S  S     0   1.418   -8.0240  12.3487  19.6207
 ZJM  H131  H  HCH1  0   0.294  -10.5988  12.0444  14.1882
 ZJM  H151  H  HCH1  0   0.275  -14.7210  15.7541  14.3770
 ZJM  H222  H  HCH2  0   0.240  -13.9146  13.4274  15.9120
 ZJM  H221  H  HCH2  0   0.235  -15.6018  13.8530  15.8472
 ZJM  H011  H  HCH1  0   0.290  -10.2281  15.9744  15.0185
 ZJM  H021  H  HCH2  0   0.283  -11.1843  15.9311  17.9096
 ZJM  H022  H  HCH2  0   0.288   -9.9241  16.9377  17.2024
 ZJM  H051  H  HCH1  0   0.287  -12.3600  18.0154  17.6420
 ZJM  H061  H  HCH2  0   0.281  -13.7290  17.2624  15.4469
 ZJM  H062  H  HCH2  0   0.266  -13.6751  16.1742  16.8435
 ZJM  H141  H  HCH2  0   0.282   -7.8560  10.7806  14.8216
 ZJM  H142  H  HCH2  0   0.286   -8.1882  12.2504  13.7960
 ZJM  H182  H  HCH2  0   0.255  -15.7151  13.6665  13.4562
 ZJM  H181  H  HCH2  0   0.245  -14.1149  12.9630  13.3386
 ZJM  H232  H  HCH2  0   0.233  -15.8970  11.6424  16.3824
 ZJM  H231  H  HCH2  0   0.219  -15.7543  11.3901  14.6625
 ZJM  H291  H  HCR6  0   0.282   -9.5466  20.1028  19.7747
 ZJM  H311  H  HCR6  0   0.266   -8.0722  23.3202  16.2915
 ZJM  H321  H  HCH3  0   0.254  -10.3904  20.9404  13.0676
 ZJM  H323  H  HCH3  0   0.257  -10.5128  19.1942  13.3231
 ZJM  H322  H  HCH3  0   0.255  -11.9055  20.2168  13.6210
 ZJM  H341  H  HCR6  0   0.270   -7.3513  23.6296  18.6321
 ZJM  H361  H  HCH3  0   0.263   -7.8355  21.6734  22.5472
 ZJM  H362  H  HCH3  0   0.231   -9.3848  21.2455  21.7972
 ZJM  H363  H  HCH3  0   0.231   -7.9375  20.2657  21.4732
 ZJM  H431  H  HCH2  0   0.285   -6.0027  14.3599  19.2132
 ZJM  H432  H  HCH2  0   0.286   -6.8988  15.8518  19.7484
 ZJM  H442  H  HCH2  0   0.287   -7.0781  14.8743  22.0865
 ZJM  H441  H  HCH2  0   0.285   -6.1705  13.4013  21.5202
 ZJM  H451  H  HCH3  0   0.258   -9.1315  15.6565  20.8396
 ZJM  H453  H  HCH3  0   0.258   -9.8385  14.7170  19.5335
 ZJM  H452  H  HCH3  0   0.258   -9.8881  14.1062  21.1937
 ZJM  H461  H  H     0   0.237   -9.8968   9.2961  15.3992
 ZJM  H471  H  H     0   0.233  -12.1765   8.7821  15.2245
 ZJM  H482  H  HCH2  0   0.236  -12.6203  11.7312  14.4294
 ZJM  H481  H  HCH2  0   0.229  -13.5096  10.3735  13.7736
 ZJM  H491  H  HCH2  0   0.223  -14.3852   9.8230  16.0333
 ZJM  H492  H  HCH2  0   0.218  -13.5025  11.1692  16.7165
 ZJM  H501  H  HCH1  0   0.272  -13.8376  18.9708  10.7823
 ZJM  H511  H  HCH1  0   0.240  -11.3899  17.9323  11.1360
 ZJM  H521  H  HCH2  0   0.251  -11.3067  16.3171   9.3795
 ZJM  H522  H  HCH2  0   0.258  -10.5137  17.6602   8.5909
 ZJM  H531  H  HCH2  0   0.242  -12.3487  17.8654   7.0812
 ZJM  H532  H  HCH2  0   0.240  -12.9824  16.3903   7.7757
 ZJM  H541  H  HCH2  0   0.250  -13.7253  19.2432   8.4013
 ZJM  H542  H  HCH2  0   0.256  -14.7476  17.8268   8.5347
 ZJM  H101  H  HNH1  0   0.414   -8.8512  14.2319  15.0828
 ZJM  H171  H  HNH1  0   0.407  -14.3829  14.7969  11.6700
 ZJM  H371  H  HNC1  0   0.453   -8.3772  13.6772  17.7365

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
 ZJM  C53  C52   single    1.544  0.020  1.544
 ZJM  C53  C54   single    1.540  0.020  1.540
 ZJM  C52  C51   single    1.518  0.020  1.518
 ZJM  C54  C50   single    1.520  0.020  1.520
 ZJM  C51  F55   single    1.399  0.020  1.399
 ZJM  C51  C50   single    1.529  0.020  1.529
 ZJM  C50  O20   single    1.431  0.020  1.431
 ZJM  O20  C19   single    1.336  0.020  1.336
 ZJM  C19  N17   single    1.344  0.020  1.344
 ZJM  C19  O21   double    1.215  0.020  1.215
 ZJM  N17  C15   single    1.445  0.020  1.445
 ZJM  C32  C25   single    1.494  0.020  1.494
 ZJM  O16  C08   double    1.225  0.020  1.225
 ZJM  C15  C18   single    1.530  0.020  1.530
 ZJM  C15  C08   single    1.532  0.020  1.532
 ZJM  C18  C22   single    1.527  0.020  1.527
 ZJM  C08  N03   single    1.340  0.020  1.340
 ZJM  C14  C13   single    1.487  0.020  1.487
 ZJM  C14  C11   single    1.503  0.020  1.503
 ZJM  C25  N30   aromatic  1.298  0.020  1.298
 ZJM  C25  C24   aromatic  1.441  0.020  1.441
 ZJM  C13  C46   single    1.476  0.020  1.476
 ZJM  C13  C11   single    1.532  0.020  1.532
 ZJM  C48  C47   single    1.497  0.020  1.497
 ZJM  C48  C49   single    1.531  0.020  1.531
 ZJM  C46  C47   double    1.335  0.020  1.335
 ZJM  N30  C28   aromatic  1.357  0.020  1.357
 ZJM  N03  C01   single    1.455  0.020  1.455
 ZJM  N03  C06   single    1.457  0.020  1.457
 ZJM  O07  C24   single    1.329  0.020  1.329
 ZJM  O07  C05   single    1.430  0.020  1.430
 ZJM  C11  N10   single    1.425  0.020  1.425
 ZJM  C11  C12   single    1.494  0.020  1.494
 ZJM  N10  C04   single    1.353  0.020  1.353
 ZJM  C22  C23   single    1.535  0.020  1.535
 ZJM  C23  C49   single    1.529  0.020  1.529
 ZJM  C24  N26   aromatic  1.292  0.020  1.292
 ZJM  C01  C04   single    1.521  0.020  1.521
 ZJM  C01  C02   single    1.532  0.020  1.532
 ZJM  C04  O09   double    1.216  0.020  1.216
 ZJM  C28  C31   aromatic  1.409  0.020  1.409
 ZJM  C28  C27   aromatic  1.408  0.020  1.408
 ZJM  C06  C05   single    1.516  0.020  1.516
 ZJM  C31  C34   aromatic  1.366  0.020  1.366
 ZJM  C05  C02   single    1.522  0.020  1.522
 ZJM  C12  O38   double    1.211  0.020  1.211
 ZJM  C12  N37   single    1.371  0.020  1.371
 ZJM  N26  C27   aromatic  1.357  0.020  1.357
 ZJM  C27  C29   aromatic  1.407  0.020  1.407
 ZJM  C34  C33   aromatic  1.417  0.020  1.417
 ZJM  N37  S39   single    1.688  0.020  1.688
 ZJM  C29  C33   aromatic  1.378  0.020  1.378
 ZJM  C33  O35   single    1.341  0.020  1.341
 ZJM  O40  S39   double    1.453  0.020  1.453
 ZJM  S39  O41   double    1.452  0.020  1.452
 ZJM  S39  C42   single    1.768  0.020  1.768
 ZJM  O35  C36   single    1.414  0.020  1.414
 ZJM  C42  C45   single    1.507  0.020  1.507
 ZJM  C42  C43   single    1.502  0.020  1.502
 ZJM  C42  C44   single    1.501  0.020  1.501
 ZJM  C43  C44   single    1.491  0.020  1.491
 ZJM  C13  H131  single    0.970  0.020  1.090
 ZJM  C15  H151  single    0.970  0.020  1.090
 ZJM  C22  H222  single    0.970  0.020  1.090
 ZJM  C22  H221  single    0.970  0.020  1.090
 ZJM  C01  H011  single    0.970  0.020  1.090
 ZJM  C02  H021  single    0.970  0.020  1.090
 ZJM  C02  H022  single    0.970  0.020  1.090
 ZJM  C05  H051  single    0.970  0.020  1.090
 ZJM  C06  H061  single    0.970  0.020  1.090
 ZJM  C06  H062  single    0.970  0.020  1.090
 ZJM  C14  H141  single    0.970  0.020  1.090
 ZJM  C14  H142  single    0.970  0.020  1.090
 ZJM  C18  H182  single    0.970  0.020  1.090
 ZJM  C18  H181  single    0.970  0.020  1.090
 ZJM  C23  H232  single    0.970  0.020  1.090
 ZJM  C23  H231  single    0.970  0.020  1.090
 ZJM  C29  H291  single    0.930  0.020  1.080
 ZJM  C31  H311  single    0.930  0.020  1.080
 ZJM  C32  H321  single    0.970  0.020  1.090
 ZJM  C32  H323  single    0.970  0.020  1.090
 ZJM  C32  H322  single    0.970  0.020  1.090
 ZJM  C34  H341  single    0.930  0.020  1.080
 ZJM  C36  H361  single    0.970  0.020  1.090
 ZJM  C36  H362  single    0.970  0.020  1.090
 ZJM  C36  H363  single    0.970  0.020  1.090
 ZJM  C43  H431  single    0.970  0.020  1.090
 ZJM  C43  H432  single    0.970  0.020  1.090
 ZJM  C44  H442  single    0.970  0.020  1.090
 ZJM  C44  H441  single    0.970  0.020  1.090
 ZJM  C45  H451  single    0.970  0.020  1.090
 ZJM  C45  H453  single    0.970  0.020  1.090
 ZJM  C45  H452  single    0.970  0.020  1.090
 ZJM  C46  H461  single    0.930  0.020  1.080
 ZJM  C47  H471  single    0.930  0.020  1.080
 ZJM  C48  H482  single    0.970  0.020  1.090
 ZJM  C48  H481  single    0.970  0.020  1.090
 ZJM  C49  H491  single    0.970  0.020  1.090
 ZJM  C49  H492  single    0.970  0.020  1.090
 ZJM  C50  H501  single    0.970  0.020  1.090
 ZJM  C51  H511  single    0.970  0.020  1.090
 ZJM  C52  H521  single    0.970  0.020  1.090
 ZJM  C52  H522  single    0.970  0.020  1.090
 ZJM  C53  H531  single    0.970  0.020  1.090
 ZJM  C53  H532  single    0.970  0.020  1.090
 ZJM  C54  H541  single    0.970  0.020  1.090
 ZJM  C54  H542  single    0.970  0.020  1.090
 ZJM  N10  H101  single    0.860  0.020  1.020
 ZJM  N17  H171  single    0.860  0.020  1.020
 ZJM  N37  H371  single    0.860  0.020  1.020

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
 ZJM  H131  C13  C46   114.52  3.000
 ZJM  H131  C13  C14   113.68  3.000
 ZJM  C46   C13  C14   123.09  3.000
 ZJM  H131  C13  C11   109.21  3.000
 ZJM  C46   C13  C11   125.56  3.000
 ZJM  C14   C13  C11    59.71  3.000
 ZJM  H151  C15  N17   109.12  3.000
 ZJM  H151  C15  C18   108.14  3.000
 ZJM  N17   C15  C18   109.76  3.000
 ZJM  H151  C15  C08   111.64  3.000
 ZJM  C18   C15  C08   108.99  3.000
 ZJM  N17   C15  C08   109.17  3.000
 ZJM  H221  C22  H222  105.54  3.000
 ZJM  H221  C22  C23   109.85  3.000
 ZJM  H222  C22  C23   108.81  3.000
 ZJM  H221  C22  C18   107.87  3.000
 ZJM  H222  C22  C18   110.63  3.000
 ZJM  C23   C22  C18   113.81  3.000
 ZJM  O07   C24  N26   121.08  3.000
 ZJM  N26   C24  C25   123.33  3.000
 ZJM  O07   C24  C25   115.59  3.000
 ZJM  N30   C28  C31   120.24  3.000
 ZJM  C31   C28  C27   118.91  3.000
 ZJM  N30   C28  C27   120.85  3.000
 ZJM  H011  C01  N03   110.33  3.000
 ZJM  H011  C01  C04   110.66  3.000
 ZJM  N03   C01  C04   109.58  3.000
 ZJM  H011  C01  C02   110.81  3.000
 ZJM  C04   C01  C02   111.80  3.000
 ZJM  N03   C01  C02   103.43  3.000
 ZJM  H022  C02  H021  107.81  3.000
 ZJM  H022  C02  C05   114.19  3.000
 ZJM  H021  C02  C05   107.98  3.000
 ZJM  H022  C02  C01   112.59  3.000
 ZJM  H021  C02  C01   110.72  3.000
 ZJM  C05   C02  C01   103.46  3.000
 ZJM  O09   C04  N10   122.04  3.000
 ZJM  O09   C04  C01   121.45  3.000
 ZJM  N10   C04  C01   116.46  3.000
 ZJM  H051  C05  O07   110.38  3.000
 ZJM  H051  C05  C06   112.59  3.000
 ZJM  O07   C05  C06   106.52  3.000
 ZJM  H051  C05  C02   113.25  3.000
 ZJM  C06   C05  C02   102.61  3.000
 ZJM  O07   C05  C02   111.08  3.000
 ZJM  H062  C06  H061  108.66  3.000
 ZJM  H062  C06  N03   111.59  3.000
 ZJM  H061  C06  N03   111.81  3.000
 ZJM  H062  C06  C05   109.64  3.000
 ZJM  H061  C06  C05   112.24  3.000
 ZJM  N03   C06  C05   102.84  3.000
 ZJM  O16   C08  N03   121.14  3.000
 ZJM  N03   C08  C15   119.31  3.000
 ZJM  O16   C08  C15   119.51  3.000
 ZJM  N10   C11  C14   117.54  3.000
 ZJM  N10   C11  C12   116.11  3.000
 ZJM  C14   C11  C12   116.97  3.000
 ZJM  C12   C11  C13   120.25  3.000
 ZJM  N10   C11  C13   115.13  3.000
 ZJM  C14   C11  C13    58.69  3.000
 ZJM  O38   C12  N37   122.01  3.000
 ZJM  N37   C12  C11   114.18  3.000
 ZJM  O38   C12  C11   123.79  3.000
 ZJM  H142  C14  H141  114.56  3.000
 ZJM  H142  C14  C11   117.07  3.000
 ZJM  H141  C14  C11   116.42  3.000
 ZJM  H142  C14  C13   118.96  3.000
 ZJM  H141  C14  C13   118.07  3.000
 ZJM  C11   C14  C13    61.60  3.000
 ZJM  H181  C18  H182  106.56  3.000
 ZJM  H181  C18  C22   111.13  3.000
 ZJM  H182  C18  C22   109.03  3.000
 ZJM  H181  C18  C15   108.98  3.000
 ZJM  H182  C18  C15   108.11  3.000
 ZJM  C22   C18  C15   112.81  3.000
 ZJM  O21   C19  O20   124.24  3.000
 ZJM  O21   C19  N17   123.86  3.000
 ZJM  O20   C19  N17   111.90  3.000
 ZJM  H231  C23  H232  105.77  3.000
 ZJM  H231  C23  C49   109.69  3.000
 ZJM  H232  C23  C49   107.51  3.000
 ZJM  H231  C23  C22   109.96  3.000
 ZJM  H232  C23  C22   109.07  3.000
 ZJM  C49   C23  C22   114.45  3.000
 ZJM  N30   C25  C32   120.08  3.000
 ZJM  N30   C25  C24   119.18  3.000
 ZJM  C32   C25  C24   120.74  3.000
 ZJM  N26   C27  C29   119.47  3.000
 ZJM  C29   C27  C28   120.46  3.000
 ZJM  N26   C27  C28   120.07  3.000
 ZJM  H291  C29  C33   122.56  3.000
 ZJM  H291  C29  C27   117.93  3.000
 ZJM  C33   C29  C27   119.51  3.000
 ZJM  H311  C31  C34   120.66  3.000
 ZJM  H311  C31  C28   118.87  3.000
 ZJM  C34   C31  C28   120.46  3.000
 ZJM  H322  C32  H323  106.88  3.000
 ZJM  H322  C32  H321  108.48  3.000
 ZJM  H323  C32  H321  108.56  3.000
 ZJM  H322  C32  C25   111.40  3.000
 ZJM  H323  C32  C25   111.59  3.000
 ZJM  H321  C32  C25   109.82  3.000
 ZJM  O35   C33  C34   115.20  3.000
 ZJM  O35   C33  C29   124.62  3.000
 ZJM  C34   C33  C29   120.18  3.000
 ZJM  H341  C34  C33   118.96  3.000
 ZJM  H341  C34  C31   120.56  3.000
 ZJM  C33   C34  C31   120.48  3.000
 ZJM  H363  C36  H362  108.82  3.000
 ZJM  H363  C36  H361  108.90  3.000
 ZJM  H362  C36  H361  108.92  3.000
 ZJM  H363  C36  O35   111.79  3.000
 ZJM  H362  C36  O35   111.80  3.000
 ZJM  H361  C36  O35   106.52  3.000
 ZJM  S39   C42  C45   114.01  3.000
 ZJM  C45   C42  C44   120.48  3.000
 ZJM  S39   C42  C44   114.93  3.000
 ZJM  C44   C42  C43    59.52  3.000
 ZJM  C45   C42  C43   121.20  3.000
 ZJM  S39   C42  C43   116.14  3.000
 ZJM  H432  C43  H431  114.50  3.000
 ZJM  H432  C43  C44   119.08  3.000
 ZJM  H431  C43  C44   117.86  3.000
 ZJM  H432  C43  C42   115.50  3.000
 ZJM  H431  C43  C42   119.12  3.000
 ZJM  C44   C43  C42    60.22  3.000
 ZJM  H441  C44  H442  114.56  3.000
 ZJM  H441  C44  C43   117.98  3.000
 ZJM  H442  C44  C43   118.95  3.000
 ZJM  H441  C44  C42   119.41  3.000
 ZJM  H442  C44  C42   115.12  3.000
 ZJM  C43   C44  C42    60.26  3.000
 ZJM  H452  C45  H453  108.65  3.000
 ZJM  H452  C45  H451  107.92  3.000
 ZJM  H453  C45  H451  107.49  3.000
 ZJM  H452  C45  C42   111.58  3.000
 ZJM  H453  C45  C42   112.07  3.000
 ZJM  H451  C45  C42   108.98  3.000
 ZJM  H461  C46  C47   118.33  3.000
 ZJM  H461  C46  C13   117.05  3.000
 ZJM  C47   C46  C13   124.55  3.000
 ZJM  H471  C47  C48   115.05  3.000
 ZJM  H471  C47  C46   117.08  3.000
 ZJM  C48   C47  C46   127.85  3.000
 ZJM  H481  C48  H482  106.41  3.000
 ZJM  H481  C48  C49   108.60  3.000
 ZJM  H482  C48  C49   109.92  3.000
 ZJM  H481  C48  C47   109.31  3.000
 ZJM  H482  C48  C47   111.08  3.000
 ZJM  C49   C48  C47   111.37  3.000
 ZJM  H492  C49  H491  106.10  3.000
 ZJM  H492  C49  C48   108.90  3.000
 ZJM  H491  C49  C48   108.77  3.000
 ZJM  H492  C49  C23   108.88  3.000
 ZJM  H491  C49  C23   108.80  3.000
 ZJM  C48   C49  C23   115.02  3.000
 ZJM  H501  C50  O20   110.45  3.000
 ZJM  H501  C50  C54   113.55  3.000
 ZJM  O20   C50  C54   107.25  3.000
 ZJM  H501  C50  C51   113.01  3.000
 ZJM  O20   C50  C51   109.17  3.000
 ZJM  C54   C50  C51   103.01  3.000
 ZJM  H511  C51  F55   107.10  3.000
 ZJM  H511  C51  C52   113.98  3.000
 ZJM  F55   C51  C52   110.12  3.000
 ZJM  H511  C51  C50   114.57  3.000
 ZJM  F55   C51  C50   106.46  3.000
 ZJM  C52   C51  C50   104.36  3.000
 ZJM  H522  C52  H521  106.51  3.000
 ZJM  H522  C52  C53   113.31  3.000
 ZJM  H521  C52  C53   110.97  3.000
 ZJM  H522  C52  C51   111.06  3.000
 ZJM  H521  C52  C51   108.80  3.000
 ZJM  C53   C52  C51   106.17  3.000
 ZJM  H532  C53  H531  106.81  3.000
 ZJM  H532  C53  C54   111.04  3.000
 ZJM  H531  C53  C54   111.02  3.000
 ZJM  H532  C53  C52   110.52  3.000
 ZJM  H531  C53  C52   111.90  3.000
 ZJM  C54   C53  C52   105.62  3.000
 ZJM  H542  C54  H541  106.89  3.000
 ZJM  H542  C54  C53   113.62  3.000
 ZJM  H541  C54  C53   110.67  3.000
 ZJM  H542  C54  C50   112.11  3.000
 ZJM  H541  C54  C50   108.13  3.000
 ZJM  C53   C54  C50   105.34  3.000
 ZJM  C08   N03  C06   128.25  3.000
 ZJM  C06   N03  C01   112.29  3.000
 ZJM  C08   N03  C01   119.25  3.000
 ZJM  H101  N10  C11   118.90  3.000
 ZJM  H101  N10  C04   119.59  3.000
 ZJM  C11   N10  C04   119.01  3.000
 ZJM  H171  N17  C19   119.74  3.000
 ZJM  H171  N17  C15   119.16  3.000
 ZJM  C19   N17  C15   119.90  3.000
 ZJM  C27   N26  C24   117.52  3.000
 ZJM  C25   N30  C28   119.05  3.000
 ZJM  H371  N37  S39   117.14  3.000
 ZJM  H371  N37  C12   119.57  3.000
 ZJM  S39   N37  C12   121.95  3.000
 ZJM  C05   O07  C24   118.78  3.000
 ZJM  C50   O20  C19   117.36  3.000
 ZJM  C36   O35  C33   118.43  3.000
 ZJM  O41   S39  O40   118.72  3.000
 ZJM  O41   S39  N37   108.20  3.000
 ZJM  O40   S39  N37   109.19  3.000
 ZJM  O41   S39  C42   109.65  3.000
 ZJM  O40   S39  C42   110.38  3.000
 ZJM  N37   S39  C42    98.84  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
 ZJM  CONST_01  C28   N30  C25  C24      0.00   0.0  0
 ZJM  CONST_02  C28   C27  N26  C24      0.00   0.0  0
 ZJM  CONST_03  C29   C27  N26  C24    180.00   0.0  0
 ZJM  CONST_04  C33   C34  C31  C28      0.00   0.0  0
 ZJM  CONST_05  C33   C29  C27  C28      0.00   0.0  0
 ZJM  CONST_06  C31   C28  N30  C25    180.00   0.0  0
 ZJM  CONST_07  C27   C28  N30  C25      0.00   0.0  0
 ZJM  CONST_08  C27   N26  C24  C25      0.00   0.0  0
 ZJM  CONST_09  C34   C31  C28  C27      0.00   0.0  0
 ZJM  CONST_10  C34   C33  C29  C27      0.00   0.0  0
 ZJM  CONST_11  N30   C28  C27  C29    180.00   0.0  0
 ZJM  CONST_12  C31   C28  C27  C29      0.00   0.0  0
 ZJM  CONST_13  C31   C34  C33  C29      0.00   0.0  0
 ZJM  CONST_14  N26   C27  C28  C31    180.00   0.0  0
 ZJM  CONST_15  N26   C27  C29  C33    180.00   0.0  0
 ZJM  CONST_16  N30   C28  C31  C34    180.00   0.0  0
 ZJM  CONST_17  N30   C25  C24  N26      0.00   0.0  0
 ZJM  CONST_18  N30   C28  C27  N26      0.00   0.0  0
 ZJM  CONST_19  C01   N03  C08  C15    180.00   0.0  0
 ZJM  CONST_20  C06   N03  C08  C15      0.00   0.0  0
 ZJM  CONST_21  C11   N10  C04  C01    180.00   0.0  0
 ZJM  CONST_22  C32   C25  N30  C28    180.00   0.0  0
 ZJM  CONST_23  O07   C24  N26  C27    180.00   0.0  0
 ZJM  CONST_24  O35   C33  C29  C27    180.00   0.0  0
 ZJM  CONST_25  O35   C33  C34  C31    180.00   0.0  0
 ZJM  CONST_26  N26   C24  C25  C32    180.00   0.0  0
 ZJM  CONST_27  O07   C24  C25  N30    180.00   0.0  0
 ZJM  CONST_28  O16   C08  N03  C01      0.00   0.0  0
 ZJM  CONST_29  O16   C08  N03  C06    180.00   0.0  0
 ZJM  CONST_30  O09   C04  N10  C11      0.00   0.0  0
 ZJM  CONST_31  H341  C34  C31  C28    180.00   0.0  0
 ZJM  CONST_32  H291  C29  C27  C28    180.00   0.0  0
 ZJM  CONST_33  H311  C31  C28  C27    180.00   0.0  0
 ZJM  CONST_34  H341  C34  C33  C29    180.00   0.0  0
 ZJM  CONST_35  H311  C31  C34  C33    180.00   0.0  0
 ZJM  CONST_36  H291  C29  C33  C34    180.00   0.0  0
 ZJM  CONST_37  H291  C29  C27  N26      0.00   0.0  0
 ZJM  CONST_38  H311  C31  C28  N30      0.00   0.0  0
 ZJM  CONST_39  H101  N10  C04  C01      0.00   0.0  0
 ZJM  CONST_40  H101  N10  C04  O09    180.00   0.0  0
 ZJM  CONST_41  S39   N37  C12  C11    180.00   0.0  0
 ZJM  CONST_42  H371  N37  C12  C11      0.00   0.0  0
 ZJM  CONST_43  S39   N37  C12  O38      0.00   0.0  0
 ZJM  CONST_44  H371  N37  C12  O38    180.00   0.0  0
 ZJM  Var_01    C48   C47  C46  C13     -4.67   0.0  0
 ZJM  Var_02    N10   C11  C14  C13   -104.09  30.0  3
 ZJM  Var_03    C04   N10  C11  C13     70.38  30.0  1
 ZJM  Var_04    C23   C22  C18  C15   -170.21  30.0  1
 ZJM  Var_05    C48   C49  C23  C22    -64.23  30.0  1
 ZJM  Var_06    C05   C06  N03  C01     19.47  30.0  3
 ZJM  Var_07    C14   C11  N10  C04    136.63  30.0  1
 ZJM  Var_08    C08   N03  C06  C05   -155.08  30.0  3
 ZJM  Var_09    C46   C13  C14  C11   -115.04  30.0  3
 ZJM  Var_10    C47   C46  C13  C11    121.59  30.0  1
 ZJM  Var_11    C47   C46  C13  C14   -164.33  30.0  1
 ZJM  Var_12    C49   C23  C22  C18     97.70  30.0  1
 ZJM  Var_13    C47   C48  C49  C23   -179.19  30.0  1
 ZJM  Var_14    N10   C11  C13  C46   -140.71  30.0  1
 ZJM  Var_15    C49   C48  C47  C46   -118.76  30.0  1
 ZJM  Var_16    C52   C53  C54  C50    -18.81  30.0  1
 ZJM  Var_17    C54   C53  C52  C51     -5.57  30.0  1
 ZJM  Var_18    C12   C11  C14  C13    110.61  30.0  3
 ZJM  Var_19    C12   C11  N10  C04    -77.77  30.0  1
 ZJM  Var_20    C25   C24  O07  C05    178.42  30.0  2
 ZJM  Var_21    N26   C24  O07  C05     -2.09  30.0  2
 ZJM  Var_22    C46   C13  C11  C12      6.03  30.0  1
 ZJM  Var_23    S39   C42  C44  C43    106.87  30.0  1
 ZJM  Var_24    C45   C42  C44  C43   -110.55  30.0  1
 ZJM  Var_25    H471  C47  C46  C13    176.99   0.0  0
 ZJM  Var_26    H461  C46  C47  C48    178.44   0.0  0
 ZJM  Var_27    H141  C14  C11  C13   -109.19  30.0  3
 ZJM  Var_28    H142  C14  C11  C13    109.99  30.0  3
 ZJM  Var_29    H101  N10  C11  C13    -91.62  30.0  1
 ZJM  Var_30    H222  C22  C18  C15    -47.34  30.0  1
 ZJM  Var_31    H221  C22  C18  C15     67.63  30.0  1
 ZJM  Var_32    H491  C49  C23  C22    173.49  30.0  1
 ZJM  Var_33    H492  C49  C23  C22     58.27  30.0  1
 ZJM  Var_34    H061  C06  N03  C01    140.09  30.0  3
 ZJM  Var_35    H062  C06  N03  C01    -97.97  30.0  3
 ZJM  Var_36    H061  C06  N03  C08    -34.46  30.0  3
 ZJM  Var_37    H062  C06  N03  C08     87.47  30.0  3
 ZJM  Var_38    H131  C13  C14  C11     99.19  30.0  3
 ZJM  Var_39    H461  C46  C13  C11    -61.48  30.0  1
 ZJM  Var_40    H461  C46  C13  C14     12.60  30.0  1
 ZJM  Var_41    H101  N10  C11  C14    -25.38  30.0  1
 ZJM  Var_42    H232  C23  C22  C18   -141.84  30.0  1
 ZJM  Var_43    H231  C23  C22  C18    -26.28  30.0  1
 ZJM  Var_44    H182  C18  C22  C23     69.68  30.0  1
 ZJM  Var_45    H181  C18  C22  C23    -47.47  30.0  1
 ZJM  Var_46    H482  C48  C49  C23     57.27  30.0  1
 ZJM  Var_47    H481  C48  C49  C23    -58.77  30.0  1
 ZJM  Var_48    H442  C44  C43  C42   -104.05  30.0  1
 ZJM  Var_49    H441  C44  C43  C42    109.68  30.0  1
 ZJM  Var_50    H431  C43  C44  C42   -109.37  30.0  1
 ZJM  Var_51    H432  C43  C44  C42    104.44  30.0  1
 ZJM  Var_52    H141  C14  C13  C46     -8.48  30.0  3
 ZJM  Var_53    H142  C14  C13  C46    137.98  30.0  3
 ZJM  Var_54    H482  C48  C47  C46      4.12  30.0  1
 ZJM  Var_55    H481  C48  C47  C46    121.24  30.0  1
 ZJM  Var_56    H491  C49  C48  C47    -56.90  30.0  1
 ZJM  Var_57    H492  C49  C48  C47     58.31  30.0  1
 ZJM  Var_58    H131  C13  C46  C47    -18.82  30.0  1
 ZJM  Var_59    H232  C23  C49  C48    174.45  30.0  1
 ZJM  Var_60    H231  C23  C49  C48     59.89  30.0  1
 ZJM  Var_61    H471  C47  C48  C49     59.62  30.0  1
 ZJM  Var_62    H222  C22  C23  C49    -26.16  30.0  1
 ZJM  Var_63    H221  C22  C23  C49   -141.24  30.0  1
 ZJM  Var_64    H531  C53  C54  C50   -140.30  30.0  1
 ZJM  Var_65    H532  C53  C54  C50    101.03  30.0  1
 ZJM  Var_66    H531  C53  C52  C51    115.35  30.0  1
 ZJM  Var_67    H532  C53  C52  C51   -125.75  30.0  1
 ZJM  Var_68    H541  C54  C53  C52     97.83  30.0  1
 ZJM  Var_69    H542  C54  C53  C52   -141.91  30.0  1
 ZJM  Var_70    H521  C52  C53  C54    112.49  30.0  1
 ZJM  Var_71    H522  C52  C53  C54   -127.74  30.0  1
 ZJM  Var_72    H141  C14  C11  N10    146.72  30.0  3
 ZJM  Var_73    H142  C14  C11  N10      5.90  30.0  3
 ZJM  Var_74    H131  C13  C11  N10      1.40  30.0  1
 ZJM  Var_75    O38   C12  C11  C13     22.05  30.0  3
 ZJM  Var_76    N37   C12  C11  C13   -159.40  30.0  3
 ZJM  Var_77    O38   C12  C11  C14    -45.71  30.0  3
 ZJM  Var_78    N37   C12  C11  C14    132.83  30.0  3
 ZJM  Var_79    C36   O35  C33  C29      0.84  30.0  2
 ZJM  Var_80    C36   O35  C33  C34   -179.25  30.0  2
 ZJM  Var_81    N37   S39  C42  C43    -77.56  30.0  2
 ZJM  Var_82    O40   S39  C42  C43     36.81  30.0  2
 ZJM  Var_83    O41   S39  C42  C43    169.41  30.0  2
 ZJM  Var_84    N37   S39  C42  C44   -144.29  30.0  2
 ZJM  Var_85    O40   S39  C42  C44    -29.92  30.0  2
 ZJM  Var_86    O41   S39  C42  C44    102.68  30.0  2
 ZJM  Var_87    O38   C12  C11  N10    168.49  30.0  3
 ZJM  Var_88    N37   C12  C11  N10    -12.97  30.0  3
 ZJM  Var_89    H321  C32  C25  C24   -178.81  30.0  2
 ZJM  Var_90    H323  C32  C25  C24    -58.38  30.0  2
 ZJM  Var_91    H322  C32  C25  C24     60.99  30.0  2
 ZJM  Var_92    H141  C14  C11  C12      1.42  30.0  3
 ZJM  Var_93    H142  C14  C11  C12   -139.40  30.0  3
 ZJM  Var_94    H131  C13  C11  C12    148.14  30.0  1
 ZJM  Var_95    H101  N10  C11  C12    120.22  30.0  1
 ZJM  Var_96    H451  C45  C42  C43    -31.63  30.0  3
 ZJM  Var_97    H453  C45  C42  C43     87.20  30.0  3
 ZJM  Var_98    H452  C45  C42  C43   -150.71  30.0  3
 ZJM  Var_99    H451  C45  C42  C44     39.00  30.0  3
 ZJM  Var_100   H453  C45  C42  C44    157.83  30.0  3
 ZJM  Var_101   H452  C45  C42  C44    -80.08  30.0  3
 ZJM  Var_102   H431  C43  C42  C45   -143.31  30.0  1
 ZJM  Var_103   H432  C43  C42  C45     -0.96  30.0  1
 ZJM  Var_104   H442  C44  C42  C45     -0.19  30.0  1
 ZJM  Var_105   H441  C44  C42  C45    142.10  30.0  1
 ZJM  Var_106   H321  C32  C25  N30      1.31  30.0  2
 ZJM  Var_107   H323  C32  C25  N30    121.73  30.0  2
 ZJM  Var_108   H322  C32  C25  N30   -118.89  30.0  2
 ZJM  Var_109   H431  C43  C42  S39      2.49  30.0  1
 ZJM  Var_110   H432  C43  C42  S39    144.84  30.0  1
 ZJM  Var_111   H442  C44  C42  S39   -142.77  30.0  1
 ZJM  Var_112   H441  C44  C42  S39     -0.47  30.0  1
 ZJM  Var_113   H471  C47  C46  H461     0.09   0.0  0
 ZJM  Var_114   O20   C19  N17  C15    174.14  30.0  2
 ZJM  Var_115   O21   C19  N17  C15     -6.39  30.0  2
 ZJM  Var_116   C42   S39  N37  C12   -175.22  30.0  3
 ZJM  Var_117   N37   S39  C42  C45     70.69  30.0  2
 ZJM  Var_118   O40   S39  C42  C45   -174.94  30.0  2
 ZJM  Var_119   O41   S39  C42  C45    -42.34  30.0  2
 ZJM  Var_120   N17   C19  O20  C50   -179.77  30.0  3
 ZJM  Var_121   O21   C19  O20  C50      0.77  30.0  3
 ZJM  Var_122   H361  C36  O35  C33    179.76  30.0  3
 ZJM  Var_123   H362  C36  O35  C33    -61.36  30.0  3
 ZJM  Var_124   H363  C36  O35  C33     60.92  30.0  3
 ZJM  Var_125   H371  N37  S39  C42     18.04  30.0  2
 ZJM  Var_126   H451  C45  C42  S39   -178.11  30.0  3
 ZJM  Var_127   H453  C45  C42  S39    -59.27  30.0  3
 ZJM  Var_128   H452  C45  C42  S39     62.82  30.0  3
 ZJM  Var_129   O40   S39  N37  C12     69.48  30.0  3
 ZJM  Var_130   O41   S39  N37  C12    -61.06  30.0  3
 ZJM  Var_131   H171  N17  C19  O20      6.81  30.0  2
 ZJM  Var_132   H171  N17  C19  O21   -173.73  30.0  2
 ZJM  Var_133   H371  N37  S39  O40    -97.26  30.0  2
 ZJM  Var_134   H371  N37  S39  O41    132.20  30.0  2

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
 ZJM  chir_02  C15  N17  C18  C08  negativ
 ZJM  chir_03  C01  N03  C04  C02  positiv
 ZJM  chir_04  C05  O07  C02  C06  positiv
 ZJM  chir_07  C50  C54  C51  O20  positiv
 ZJM  chir_08  C51  F55  C52  C50  positiv
 ZJM  chir_09  C13  C14  C46  C11  both
 ZJM  chir_10  C11  C12  C13  C14  both
 ZJM  chir_11  C42  C44  C43  C45  both

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
 ZJM  plan-1  C13   0.020
 ZJM  plan-1  C46   0.020
 ZJM  plan-1  C47   0.020
 ZJM  plan-1  C48   0.020
 ZJM  plan-1  H461  0.020
 ZJM  plan-1  H471  0.020
 ZJM  plan-2  C01   0.020
 ZJM  plan-2  C04   0.020
 ZJM  plan-2  C11   0.020
 ZJM  plan-2  N10   0.020
 ZJM  plan-2  O09   0.020
 ZJM  plan-2  H101  0.020
 ZJM  plan-3  C15   0.020
 ZJM  plan-3  C01   0.020
 ZJM  plan-3  C06   0.020
 ZJM  plan-3  C08   0.020
 ZJM  plan-3  N03   0.020
 ZJM  plan-3  O16   0.020
 ZJM  plan-4  C11   0.020
 ZJM  plan-4  C12   0.020
 ZJM  plan-4  N37   0.020
 ZJM  plan-4  O38   0.020
 ZJM  plan-4  S39   0.020
 ZJM  plan-4  H371  0.020
 ZJM  plan-5  C24   0.020
 ZJM  plan-5  C28   0.020
 ZJM  plan-5  C25   0.020
 ZJM  plan-5  C27   0.020
 ZJM  plan-5  C29   0.020
 ZJM  plan-5  C31   0.020
 ZJM  plan-5  C32   0.020
 ZJM  plan-5  C33   0.020
 ZJM  plan-5  C34   0.020
 ZJM  plan-5  N26   0.020
 ZJM  plan-5  N30   0.020
 ZJM  plan-5  O07   0.020
 ZJM  plan-5  O35   0.020
 ZJM  plan-5  H291  0.020
 ZJM  plan-5  H311  0.020
 ZJM  plan-5  H341  0.020
 ZJM  plan-6  C19   0.020
 ZJM  plan-6  N17   0.020
 ZJM  plan-6  O20   0.020
 ZJM  plan-6  O21   0.020

