# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:03:42 2022
#   Inital geometry file: a 422 line input string
#   Ligand name: 3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2Cc3cc4OCCOc5cc6Cc7cc(OCc8cn(CCc9ccc(cc9)[S](N)(=O)=O)nn8)c%10OCCOc%11cc(Cc3cc4OC)c(Cc2cc1OCCOc%12cc(Cc6cc5OCc%13cn(CCC(O)=O)nn%13)c(Cc7c%10)cc%12OCc%14cn(CCC(O)=O)nn%14)cc%11OC
#
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
 1CR  1CR  '3,3'-{[14,21,28-trimethoxy-42-({1-[2-(4-sulfamoylphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-9,12,30,33,43,46-hexaoxadecacyclo[20.20.4.3~8,37~.3~16,29~.1~13,17~.1~34,38~.0~3,40~.0~5,49~.0~19,24~.0~26,52~]tetrapentaconta-1(42),2,5,7,13(54),14,16,19,21,23,26,28,34(47),35,37,40,49,51-octadecaene-7,35-diyl]bis(oxymethanediyl-1H-1,2,3-triazole-4,1-diyl)}dipropanoic acid (non-preferred name)'  ligand  175  103  .  2022-09-15  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_1CR
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
 1CR  C01   C  CH2    0  -0.673   0.7948   -0.1948   4.7130
 1CR  C02   C  C      0   0.127   0.4971    1.0828   3.9624
 1CR  C03   C  C1     0  -0.445   1.5200    1.6204   3.1751
 1CR  C04   C  C      0   0.340   1.3500    2.7888   2.4494
 1CR  C05   C  C      0   0.273   0.1085    3.4386   2.5064
 1CR  C06   C  C1     0  -0.383  -0.8984    2.9079   3.2852
 1CR  C07   C  C      0   0.108  -0.7320    1.7357   4.0274
 1CR  C08   C  CH2    0  -0.680  -1.8911    1.2643   4.8754
 1CR  C09   C  CR6    0   0.132  -2.8955    0.4283   4.1149
 1CR  C10   C  CR16   0  -0.446  -3.9157    1.1054   3.4401
 1CR  C11   C  CR6    0   0.342  -4.8954    0.4337   2.7254
 1CR  C12   C  CR6    0   0.274  -4.8456   -0.9669   2.6729
 1CR  C13   C  CR16   0  -0.386  -3.8411   -1.6332   3.3429
 1CR  C14   C  CR6    0   0.106  -2.8570   -0.9641   4.0752
 1CR  C15   C  CH2    0  -0.679  -1.8174   -1.7940   4.7940
 1CR  C16   C  CR6    0   0.132  -0.6408   -2.1618   3.9196
 1CR  C17   C  CR16   0  -0.445  -0.7692   -3.3025   3.1219
 1CR  C18   C  CR6    0   0.342   0.2457   -3.7290   2.2803
 1CR  C19   C  CR6    0   0.272   1.4328   -2.9838   2.2302
 1CR  C20   C  CR16   0  -0.383   1.5622   -1.8650   3.0258
 1CR  C21   C  CR6    0   0.102   0.5452   -1.4321   3.8813
 1CR  C22   C  CH2    0  -0.681  -0.7062   -1.5032  -4.3997
 1CR  C23   C  CR6    0   0.110   0.3633   -0.7621  -3.6292
 1CR  C24   C  CR16   0  -0.385   1.3133   -1.5149  -2.9346
 1CR  C25   C  CR6    0   0.262   2.3524   -0.9349  -2.2355
 1CR  C26   C  CR6    0   0.355   2.4690    0.4613  -2.2196
 1CR  C27   C  CR16   0  -0.441   1.5172    1.2170  -2.8841
 1CR  C28   C  CR6    0   0.133   0.4661    0.6274  -3.5916
 1CR  C29   C  CH2    0  -0.682  -0.4970    1.5524  -4.2993
 1CR  C30   C  C      0   0.112  -1.6259    2.0333  -3.4175
 1CR  C31   C  C1     0  -0.385  -1.3993    3.1528  -2.6142
 1CR  C32   C  C      0   0.262  -2.3813    3.6969  -1.8116
 1CR  C33   C  C      0   0.354  -3.6544    3.1113  -1.7960
 1CR  C34   C  C1     0  -0.441  -3.8810    1.9865  -2.5725
 1CR  C35   C  C      0   0.131  -2.8839    1.4362  -3.3826
 1CR  C36   C  CH2    0  -0.677  -3.2393    0.2165  -4.1996
 1CR  C37   C  CR6    0   0.108  -3.0470   -1.0830  -3.4505
 1CR  C38   C  CR16   0  -0.383  -4.0839   -1.5220  -2.6234
 1CR  C39   C  CR6    0   0.260  -4.0250   -2.7159  -1.9344
 1CR  C40   C  CR6    0   0.359  -2.8920   -3.5277  -2.0714
 1CR  C41   C  CR16   0  -0.441  -1.8488   -3.0903  -2.8697
 1CR  C42   C  CR6    0   0.131  -1.9051   -1.8752  -3.5580
 1CR  C47   C  CH2    0  -0.196  -4.9853   -2.9883   0.2119
 1CR  C51   C  CH2    0  -0.197  -5.7529   -1.7403   0.6263
 1CR  C52   C  CH2    0  -0.197   2.3938   -3.1313   0.0703
 1CR  C56   C  CH2    0  -0.195  -1.8608    4.6940   0.2706
 1CR  C58   C  CH2    0  -0.196  -0.3562    4.5746   0.4781
 1CR  C60   C  CH2    0  -0.195   3.2093   -1.8833  -0.2413
 1CR  O01   O  O2     0  -0.463   2.3013    3.3813   1.7068
 1CR  O02   O  O2     0  -0.499  -0.0570    4.6295   1.8677
 1CR  O03   O  O2     0  -0.494  -2.1553    4.8422  -1.1127
 1CR  O04   O  O2     0  -0.463  -5.9279    1.0200   2.0954
 1CR  O05   O  O2     0  -0.497  -5.8368   -1.6566   2.0432
 1CR  O06   O  O2     0  -0.496  -5.0826   -3.1525  -1.1991
 1CR  O07   O  O2     0  -0.462   0.1979   -4.8318   1.5128
 1CR  O08   O  O2     0  -0.498   2.4705   -3.4171   1.4625
 1CR  O09   O  O2     0  -0.495   3.3109   -1.7015  -1.6485
 1CR  O10   O  O2     0  -0.465   3.5381    0.9681  -1.5736
 1CR  O11   O  O2     0  -0.465  -4.5840    3.7196  -1.0331
 1CR  O12   O  O2     0  -0.469  -2.9205   -4.7070  -1.4203
 1CR  C61   C  C      0  -0.222  13.6179    1.0054  -1.2486
 1CR  C62   C  C1     0  -0.215  12.7586    0.1297  -1.8977
 1CR  C64   C  C1     0  -0.292  11.4474    0.5164  -2.1253
 1CR  C65   C  C      0   0.133  10.9885    1.7664  -1.7186
 1CR  C66   C  C1     0  -0.287  11.8719    2.6285  -1.0725
 1CR  C67   C  C1     0  -0.216  13.1845    2.2580  -0.8341
 1CR  N1    N  NC2    0  -0.879  15.2995   -0.2515   0.5376
 1CR  O13   O  OS     0  -0.658  15.6672   -0.4858  -1.9066
 1CR  O14   O  OS     0  -0.658  16.0861    1.7138  -0.7547
 1CR  C70   C  CH2    0  -0.251   3.8787    2.3185  -1.8041
 1CR  C71   C  CR5    0   0.148   5.2833    2.5040  -1.3546
 1CR  C72   C  CR15   0  -0.077   6.3050    1.5926  -1.2910
 1CR  N2    N  N      0  -0.322   5.7677    3.7012  -0.9674
 1CR  N3    N  N      0  -0.102   7.0176    3.5771  -0.6761
 1CR  N4    N  NR5    0  -0.252   7.3532    2.3147  -0.8583
 1CR  CT5   C  CH2    0  -0.252  -5.9420    3.3960  -1.2473
 1CR  CN5   C  CR5    0   0.146  -6.7558    4.4534  -0.5923
 1CR  CN6   C  CR15   0  -0.080  -6.4487    5.7695  -0.3584
 1CR  NN7   N  N      0  -0.328  -8.0064    4.2320  -0.1432
 1CR  NN8   N  N      0  -0.109  -8.4792    5.3309   0.3439
 1CR  NN9   N  NR5    0  -0.247  -7.5529    6.2603   0.2279
 1CR  CI5   C  CH2    0  -0.288  -7.8274    7.6343   0.6230
 1CR  CI6   C  CH2    0  -0.597  -8.5112    8.4075  -0.4912
 1CR  CO5   C  C      0   0.425  -8.8369    9.8661  -0.1188
 1CR  O51   O  O      0  -0.605  -8.4474   10.2697   0.9941
 1CR  O52   O  OC    -1  -0.620  -9.4620   10.5188  -0.9763
 1CR  CO3   C  C      0   0.425  -6.4250  -11.1288  -0.2109
 1CR  O31   O  OC    -1  -0.620  -7.0974  -11.7521  -1.0536
 1CR  O32   O  O      0  -0.605  -6.5334  -11.1920   1.0291
 1CR  NN4   N  N      0  -0.329  -1.6871   -8.0741  -1.1163
 1CR  NN5   N  N      0  -0.108  -2.3616   -9.0280  -0.5640
 1CR  NN6   N  NR5    0  -0.248  -3.5595   -8.5657  -0.2727
 1CR  CT3   C  CH2    0  -0.240  -1.9854   -5.6983  -1.7837
 1CR  CN3   C  CR5    0   0.130  -2.4645   -6.9767  -1.1929
 1CR  CN4   C  CR15   0  -0.080  -3.6856   -7.2819  -0.6496
 1CR  H01   H  HCH2   0   0.281   1.8461   -0.1845   5.0086
 1CR  H01A  H  HCH2   0   0.269   0.2306   -0.2323   5.6436
 1CR  H03   H  H      0   0.272   2.4778    1.1154   3.1660
 1CR  H06   H  H      0   0.250  -1.8343    3.4526   3.3447
 1CR  H08   H  HCH2   0   0.270  -1.5370    0.7289   5.7550
 1CR  H08A  H  HCH2   0   0.282  -2.4056    2.1458   5.2635
 1CR  H10   H  HCR6   0   0.272  -3.9491    2.1852   3.5143
 1CR  H13   H  HCR6   0   0.251  -3.8504   -2.7174   3.3236
 1CR  H15   H  HCH2   0   0.270  -1.4847   -1.2911   5.7005
 1CR  H15A  H  HCH2   0   0.282  -2.2920   -2.7169   5.1332
 1CR  H17   H  HCR6   0   0.271  -1.6834   -3.8783   3.1920
 1CR  H20   H  HCR6   0   0.252   2.5054   -1.3307   3.0013
 1CR  H22   H  HCH2   0   0.272  -1.0117   -0.9356  -5.2774
 1CR  H22A  H  HCH2   0   0.284  -0.2679   -2.4234  -4.7907
 1CR  H24   H  HCR6   0   0.253   1.2732   -2.5977  -2.9757
 1CR  H27   H  HCR6   0   0.276   1.5934    2.2973  -2.8894
 1CR  H29   H  HCH2   0   0.284   0.0589    2.4266  -4.6442
 1CR  H29A  H  HCH2   0   0.271  -0.8825    1.0843  -5.2039
 1CR  H31   H  H      0   0.253  -0.4352    3.6485  -2.6458
 1CR  H34   H  H      0   0.276  -4.8617    1.5273  -2.5854
 1CR  H36   H  HCH2   0   0.284  -4.2897    0.2908  -4.4885
 1CR  H36A  H  HCH2   0   0.271  -2.6807    0.2072  -5.1341
 1CR  H38   H  HCR6   0   0.253  -4.9913   -0.9336  -2.5452
 1CR  H41   H  HCR6   0   0.277  -0.9701   -3.7112  -2.9919
 1CR  H46   H  HCH3   0   0.262  -7.0200    2.6746   1.7423
 1CR  H46A  H  HCH3   0   0.237  -6.1350    2.7232   3.2777
 1CR  H46B  H  HCH3   0   0.221  -5.2717    2.9674   1.7424
 1CR  H47   H  HCH2   0   0.220  -3.9406   -2.9282   0.5338
 1CR  H47A  H  HCH2   0   0.242  -5.4278   -3.8704   0.6784
 1CR  H51   H  HCH2   0   0.221  -5.2912   -0.8445   0.1986
 1CR  H51A  H  HCH2   0   0.242  -6.7757   -1.7998   0.2510
 1CR  H52   H  HCH2   0   0.221   1.3554   -3.0082  -0.2535
 1CR  H52A  H  HCH2   0   0.241   2.8103   -3.9876  -0.4634
 1CR  H56   H  HCH2   0   0.219  -2.3806    3.8300   0.6978
 1CR  H56A  H  HCH2   0   0.242  -2.2313    5.5893   0.7725
 1CR  H57   H  HCH3   0   0.220   3.6670    1.8584   1.2930
 1CR  H57A  H  HCH3   0   0.261   4.2402    3.5317   1.1867
 1CR  H57B  H  HCH3   0   0.237   3.9875    2.7878   2.7759
 1CR  H58   H  HCH2   0   0.220   0.0264    3.6552   0.0230
 1CR  H58A  H  HCH2   0   0.241   0.1483    5.4188   0.0040
 1CR  H59   H  HCH3   0   0.238  -1.0712   -6.0276   2.6546
 1CR  H59A  H  HCH3   0   0.221  -1.8479   -5.1799   1.2983
 1CR  H59B  H  HCH3   0   0.261  -0.7428   -6.5327   0.9887
 1CR  H60   H  HCH2   0   0.220   2.7736   -1.0047   0.2456
 1CR  H60A  H  HCH2   0   0.241   4.2256   -2.0050   0.1366
 1CR  H62   H  H      0   0.284  13.0978   -0.8412  -2.2330
 1CR  H64   H  H      0   0.268  10.7778   -0.1623  -2.6388
 1CR  H66   H  H      0   0.269  11.5351    3.6086  -0.7575
 1CR  H67   H  H      0   0.284  13.8556    2.9461  -0.3382
 1CR  H68   H  HCH2   0   0.274   9.5014    3.2346  -2.1713
 1CR  H68A  H  HCH2   0   0.274   9.1359    1.6245  -2.7808
 1CR  H69   H  HCH2   0   0.286   8.7232    0.8289  -0.4464
 1CR  H69A  H  HCH2   0   0.288   9.1300    2.4241   0.1785
 1CR  HN1   H  HNC2   0   0.417  14.7579   -1.1084   0.5554
 1CR  HN1A  H  HNC2   0   0.417  15.0517    0.3533   1.3125
 1CR  H70   H  HCH2   0   0.263   3.7966    2.5583  -2.8707
 1CR  H70A  H  HCH2   0   0.245   3.2113    3.0018  -1.2660
 1CR  H72   H  HCR5   0   0.309   6.3654    0.5387  -1.5013
 1CR  HT5   H  HCH2   0   0.262  -6.1607    3.3608  -2.3212
 1CR  HT5A  H  HCH2   0   0.243  -6.1959    2.4131  -0.8339
 1CR  HN6   H  HCR5   0   0.304  -5.5710    6.3631  -0.5485
 1CR  HI5   H  HCH2   0   0.267  -8.4444    7.5943   1.5184
 1CR  HI5A  H  HCH2   0   0.262  -6.8771    8.0879   0.8960
 1CR  HI6   H  HCH2   0   0.244  -7.8743    8.4082  -1.3817
 1CR  HI6A  H  HCH2   0   0.242  -9.4328    7.8954  -0.7826
 1CR  HI3   H  HCH2   0   0.262  -5.2317   -8.8166   0.9034
 1CR  HI3A  H  HCH2   0   0.267  -4.0623  -10.1270   0.9694
 1CR  HI4   H  HCH2   0   0.242  -4.6560  -10.7561  -1.3964
 1CR  HI4A  H  HCH2   0   0.242  -5.8293   -9.4627  -1.4473
 1CR  HT3   H  HCH2   0   0.263  -1.9157   -5.7848  -2.8747
 1CR  HT3A  H  HCH2   0   0.242  -0.9813   -5.4587  -1.4138
 1CR  HN4   H  HCR5   0   0.303  -4.5862   -6.7114  -0.5003
 1CR  C68   C  CH2    0  -0.534   9.5593    2.1702  -1.9357
 1CR  CI4   C  CH2    0  -0.597  -5.3491  -10.1808  -0.7750
 1CR  CI3   C  CH2    0  -0.287  -4.5740   -9.4388   0.3000
 1CR  C46   C  CH3    0  -0.451  -6.0829    2.4182   2.2293
 1CR  C57   C  CH3    0  -0.450   3.6102    2.8500   1.7519
 1CR  C59   C  CH3    0  -0.449  -0.9300   -5.6750   1.6295
 1CR  C69   C  CH2    0  -0.293   8.7278    1.8917  -0.6827
 1CR  S1    S  S      0   1.364  15.2880    0.5103  -0.9189

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
 1CR  C02  C01   single    1.511  0.020  1.511
 1CR  C01  C21   single    1.512  0.020  1.512
 1CR  C01  H01   single    0.970  0.020  1.090
 1CR  C01  H01A  single    0.970  0.020  1.090
 1CR  C03  C02   aromatic  1.398  0.020  1.398
 1CR  C02  C07   aromatic  1.393  0.020  1.393
 1CR  C04  C03   aromatic  1.386  0.020  1.386
 1CR  C03  H03   single    0.930  0.020  1.080
 1CR  O01  C04   single    1.344  0.020  1.344
 1CR  C04  C05   aromatic  1.402  0.020  1.402
 1CR  O02  C05   single    1.361  0.020  1.361
 1CR  C05  C06   aromatic  1.379  0.020  1.379
 1CR  C06  C07   aromatic  1.397  0.020  1.397
 1CR  C06  H06   single    0.930  0.020  1.080
 1CR  C07  C08   single    1.512  0.020  1.512
 1CR  C08  C09   single    1.512  0.020  1.512
 1CR  C08  H08   single    0.970  0.020  1.090
 1CR  C08  H08A  single    0.970  0.020  1.090
 1CR  C09  C14   aromatic  1.394  0.020  1.394
 1CR  C09  C10   aromatic  1.398  0.020  1.398
 1CR  C10  C11   aromatic  1.386  0.020  1.386
 1CR  C10  H10   single    0.930  0.020  1.080
 1CR  C11  C12   aromatic  1.402  0.020  1.402
 1CR  C11  O04   single    1.344  0.020  1.344
 1CR  C13  C12   aromatic  1.379  0.020  1.379
 1CR  C12  O05   single    1.362  0.020  1.362
 1CR  C14  C13   aromatic  1.397  0.020  1.397
 1CR  C13  H13   single    0.930  0.020  1.080
 1CR  C15  C14   single    1.512  0.020  1.512
 1CR  C16  C15   single    1.511  0.020  1.511
 1CR  C15  H15   single    0.970  0.020  1.090
 1CR  C15  H15A  single    0.970  0.020  1.090
 1CR  C21  C16   aromatic  1.393  0.020  1.393
 1CR  C16  C17   aromatic  1.398  0.020  1.398
 1CR  C18  C17   aromatic  1.386  0.020  1.386
 1CR  C17  H17   single    0.930  0.020  1.080
 1CR  C19  C18   aromatic  1.402  0.020  1.402
 1CR  C18  O07   single    1.344  0.020  1.344
 1CR  C20  C19   aromatic  1.379  0.020  1.379
 1CR  O08  C19   single    1.362  0.020  1.362
 1CR  C20  C21   aromatic  1.398  0.020  1.398
 1CR  C20  H20   single    0.930  0.020  1.080
 1CR  C23  C22   single    1.512  0.020  1.512
 1CR  C22  C42   single    1.511  0.020  1.511
 1CR  C22  H22   single    0.970  0.020  1.090
 1CR  C22  H22A  single    0.970  0.020  1.090
 1CR  C28  C23   aromatic  1.394  0.020  1.394
 1CR  C24  C23   aromatic  1.397  0.020  1.397
 1CR  C25  C24   aromatic  1.380  0.020  1.380
 1CR  C24  H24   single    0.930  0.020  1.080
 1CR  C26  C25   aromatic  1.401  0.020  1.401
 1CR  O09  C25   single    1.361  0.020  1.361
 1CR  O10  C26   single    1.348  0.020  1.348
 1CR  C26  C27   aromatic  1.385  0.020  1.385
 1CR  C27  C28   aromatic  1.398  0.020  1.398
 1CR  C27  H27   single    0.930  0.020  1.080
 1CR  C28  C29   single    1.511  0.020  1.511
 1CR  C29  C30   single    1.511  0.020  1.511
 1CR  C29  H29   single    0.970  0.020  1.090
 1CR  C29  H29A  single    0.970  0.020  1.090
 1CR  C31  C30   aromatic  1.396  0.020  1.396
 1CR  C30  C35   aromatic  1.393  0.020  1.393
 1CR  C31  C32   aromatic  1.380  0.020  1.380
 1CR  C31  H31   single    0.930  0.020  1.080
 1CR  O03  C32   single    1.361  0.020  1.361
 1CR  C32  C33   aromatic  1.401  0.020  1.401
 1CR  O11  C33   single    1.348  0.020  1.348
 1CR  C33  C34   aromatic  1.385  0.020  1.385
 1CR  C35  C34   aromatic  1.398  0.020  1.398
 1CR  C34  H34   single    0.930  0.020  1.080
 1CR  C35  C36   single    1.510  0.020  1.510
 1CR  C36  C37   single    1.512  0.020  1.512
 1CR  C36  H36   single    0.970  0.020  1.090
 1CR  C36  H36A  single    0.970  0.020  1.090
 1CR  C42  C37   aromatic  1.394  0.020  1.394
 1CR  C37  C38   aromatic  1.397  0.020  1.397
 1CR  C38  C39   aromatic  1.380  0.020  1.380
 1CR  C38  H38   single    0.930  0.020  1.080
 1CR  C40  C39   aromatic  1.400  0.020  1.400
 1CR  C39  O06   single    1.360  0.020  1.360
 1CR  C41  C40   aromatic  1.385  0.020  1.385
 1CR  C40  O12   single    1.347  0.020  1.347
 1CR  C42  C41   aromatic  1.398  0.020  1.398
 1CR  C41  H41   single    0.930  0.020  1.080
 1CR  O04  C46   single    1.413  0.020  1.413
 1CR  C46  H46   single    0.970  0.020  1.090
 1CR  C46  H46A  single    0.970  0.020  1.090
 1CR  C46  H46B  single    0.970  0.020  1.090
 1CR  C51  C47   single    1.523  0.020  1.523
 1CR  C47  O06   single    1.424  0.020  1.424
 1CR  C47  H47   single    0.970  0.020  1.090
 1CR  C47  H47A  single    0.970  0.020  1.090
 1CR  O05  C51   single    1.422  0.020  1.422
 1CR  C51  H51   single    0.970  0.020  1.090
 1CR  C51  H51A  single    0.970  0.020  1.090
 1CR  C60  C52   single    1.523  0.020  1.523
 1CR  O08  C52   single    1.423  0.020  1.423
 1CR  C52  H52   single    0.970  0.020  1.090
 1CR  C52  H52A  single    0.970  0.020  1.090
 1CR  C58  C56   single    1.524  0.020  1.524
 1CR  C56  O03   single    1.422  0.020  1.422
 1CR  C56  H56   single    0.970  0.020  1.090
 1CR  C56  H56A  single    0.970  0.020  1.090
 1CR  C57  O01   single    1.413  0.020  1.413
 1CR  C57  H57   single    0.970  0.020  1.090
 1CR  C57  H57A  single    0.970  0.020  1.090
 1CR  C57  H57B  single    0.970  0.020  1.090
 1CR  O02  C58   single    1.422  0.020  1.422
 1CR  C58  H58   single    0.970  0.020  1.090
 1CR  C58  H58A  single    0.970  0.020  1.090
 1CR  O07  C59   single    1.413  0.020  1.413
 1CR  C59  H59   single    0.970  0.020  1.090
 1CR  C59  H59A  single    0.970  0.020  1.090
 1CR  C59  H59B  single    0.970  0.020  1.090
 1CR  C60  O09   single    1.423  0.020  1.423
 1CR  C60  H60   single    0.970  0.020  1.090
 1CR  C60  H60A  single    0.970  0.020  1.090
 1CR  C70  O10   single    1.412  0.020  1.412
 1CR  O11  CT5   single    1.412  0.020  1.412
 1CR  CT3  O12   single    1.410  0.020  1.410
 1CR  S1   C61   single    1.773  0.020  1.773
 1CR  C62  C61   aromatic  1.388  0.020  1.388
 1CR  C61  C67   aromatic  1.389  0.020  1.389
 1CR  C62  C64   aromatic  1.386  0.020  1.386
 1CR  C62  H62   single    0.930  0.020  1.080
 1CR  C64  C65   aromatic  1.392  0.020  1.392
 1CR  C64  H64   single    0.930  0.020  1.080
 1CR  C65  C66   aromatic  1.393  0.020  1.393
 1CR  C65  C68   single    1.501  0.020  1.501
 1CR  C67  C66   aromatic  1.385  0.020  1.385
 1CR  C66  H66   single    0.930  0.020  1.080
 1CR  C67  H67   single    0.930  0.020  1.080
 1CR  C68  C69   single    1.529  0.020  1.529
 1CR  C68  H68   single    0.970  0.020  1.090
 1CR  C68  H68A  single    0.970  0.020  1.090
 1CR  C69  N4    single    1.449  0.020  1.449
 1CR  C69  H69   single    0.970  0.020  1.090
 1CR  C69  H69A  single    0.970  0.020  1.090
 1CR  N1   S1    single    1.644  0.020  1.644
 1CR  N1   HN1   single    0.890  0.020  1.040
 1CR  N1   HN1A  single    0.890  0.020  1.040
 1CR  S1   O13   double    1.453  0.020  1.453
 1CR  S1   O14   double    1.453  0.020  1.453
 1CR  C71  C70   single    1.486  0.020  1.486
 1CR  C70  H70   single    0.970  0.020  1.090
 1CR  C70  H70A  single    0.970  0.020  1.090
 1CR  C72  C71   aromatic  1.371  0.020  1.371
 1CR  N2   C71   aromatic  1.348  0.020  1.348
 1CR  N4   C72   aromatic  1.344  0.020  1.344
 1CR  C72  H72   single    0.930  0.020  1.080
 1CR  N3   N2    aromatic  1.289  0.020  1.289
 1CR  N4   N3    aromatic  1.319  0.020  1.319
 1CR  CN5  CT5   single    1.486  0.020  1.486
 1CR  CT5  HT5   single    0.970  0.020  1.090
 1CR  CT5  HT5A  single    0.970  0.020  1.090
 1CR  NN7  CN5   aromatic  1.347  0.020  1.347
 1CR  CN5  CN6   aromatic  1.372  0.020  1.372
 1CR  NN9  CN6   aromatic  1.343  0.020  1.343
 1CR  CN6  HN6   single    0.930  0.020  1.080
 1CR  NN8  NN7   aromatic  1.292  0.020  1.292
 1CR  NN8  NN9   aromatic  1.317  0.020  1.317
 1CR  CI5  NN9   single    1.456  0.020  1.456
 1CR  CI6  CI5   single    1.519  0.020  1.519
 1CR  CI5  HI5   single    0.970  0.020  1.090
 1CR  CI5  HI5A  single    0.970  0.020  1.090
 1CR  CO5  CI6   single    1.540  0.020  1.540
 1CR  CI6  HI6   single    0.970  0.020  1.090
 1CR  CI6  HI6A  single    0.970  0.020  1.090
 1CR  O51  CO5   deloc     1.246  0.020  1.246
 1CR  O52  CO5   deloc     1.246  0.020  1.246
 1CR  O32  CO3   deloc     1.246  0.020  1.246
 1CR  CO3  CI4   single    1.541  0.020  1.541
 1CR  CO3  O31   deloc     1.245  0.020  1.245
 1CR  CI3  CI4   single    1.519  0.020  1.519
 1CR  CI3  NN6   single    1.456  0.020  1.456
 1CR  CI3  HI3   single    0.970  0.020  1.090
 1CR  CI3  HI3A  single    0.970  0.020  1.090
 1CR  CI4  HI4   single    0.970  0.020  1.090
 1CR  CI4  HI4A  single    0.970  0.020  1.090
 1CR  CN3  NN4   aromatic  1.347  0.020  1.347
 1CR  NN5  NN4   aromatic  1.292  0.020  1.292
 1CR  NN6  NN5   aromatic  1.317  0.020  1.317
 1CR  CN4  NN6   aromatic  1.344  0.020  1.344
 1CR  CT3  CN3   single    1.488  0.020  1.488
 1CR  CT3  HT3   single    0.970  0.020  1.090
 1CR  CT3  HT3A  single    0.970  0.020  1.090
 1CR  CN4  CN3   aromatic  1.371  0.020  1.371
 1CR  CN4  HN4   single    0.930  0.020  1.080

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
 1CR  H01A  C01  H01   105.53  3.000
 1CR  H01A  C01  C21   110.88  3.000
 1CR  H01   C01  C21   108.40  3.000
 1CR  H01A  C01  C02   110.58  3.000
 1CR  H01   C01  C02   108.43  3.000
 1CR  C21   C01  C02   112.72  3.000
 1CR  C07   C02  C03   119.43  3.000
 1CR  C07   C02  C01   123.14  3.000
 1CR  C03   C02  C01   117.42  3.000
 1CR  H03   C03  C04   119.82  3.000
 1CR  H03   C03  C02   118.20  3.000
 1CR  C04   C03  C02   121.96  3.000
 1CR  O01   C04  C05   116.40  3.000
 1CR  C05   C04  C03   118.55  3.000
 1CR  O01   C04  C03   125.03  3.000
 1CR  O02   C05  C06   120.85  3.000
 1CR  C06   C05  C04   119.40  3.000
 1CR  O02   C05  C04   119.59  3.000
 1CR  H06   C06  C07   119.67  3.000
 1CR  H06   C06  C05   117.89  3.000
 1CR  C07   C06  C05   122.40  3.000
 1CR  C08   C07  C06   117.92  3.000
 1CR  C08   C07  C02   123.81  3.000
 1CR  C06   C07  C02   118.26  3.000
 1CR  H08A  C08  H08   105.25  3.000
 1CR  H08A  C08  C09   108.19  3.000
 1CR  H08   C08  C09   110.52  3.000
 1CR  H08A  C08  C07   108.00  3.000
 1CR  H08   C08  C07   110.92  3.000
 1CR  C09   C08  C07   113.55  3.000
 1CR  C14   C09  C10   119.36  3.000
 1CR  C10   C09  C08   117.37  3.000
 1CR  C14   C09  C08   123.26  3.000
 1CR  H10   C10  C11   119.78  3.000
 1CR  H10   C10  C09   118.19  3.000
 1CR  C11   C10  C09   122.00  3.000
 1CR  O04   C11  C12   116.44  3.000
 1CR  O04   C11  C10   124.97  3.000
 1CR  C12   C11  C10   118.57  3.000
 1CR  O05   C12  C13   120.67  3.000
 1CR  O05   C12  C11   119.82  3.000
 1CR  C13   C12  C11   119.35  3.000
 1CR  H13   C13  C14   119.61  3.000
 1CR  H13   C13  C12   117.91  3.000
 1CR  C14   C13  C12   122.43  3.000
 1CR  C15   C14  C13   118.07  3.000
 1CR  C15   C14  C09   123.63  3.000
 1CR  C13   C14  C09   118.29  3.000
 1CR  H15A  C15  H15   105.34  3.000
 1CR  H15A  C15  C16   108.20  3.000
 1CR  H15   C15  C16   110.87  3.000
 1CR  H15A  C15  C14   108.23  3.000
 1CR  H15   C15  C14   110.64  3.000
 1CR  C16   C15  C14   113.19  3.000
 1CR  C21   C16  C17   119.34  3.000
 1CR  C17   C16  C15   117.21  3.000
 1CR  C21   C16  C15   123.45  3.000
 1CR  H17   C17  C18   119.61  3.000
 1CR  H17   C17  C16   118.34  3.000
 1CR  C18   C17  C16   122.03  3.000
 1CR  O07   C18  C19   116.46  3.000
 1CR  O07   C18  C17   124.97  3.000
 1CR  C19   C18  C17   118.56  3.000
 1CR  O08   C19  C20   120.79  3.000
 1CR  O08   C19  C18   119.75  3.000
 1CR  C20   C19  C18   119.34  3.000
 1CR  H20   C20  C21   119.61  3.000
 1CR  H20   C20  C19   117.93  3.000
 1CR  C21   C20  C19   122.42  3.000
 1CR  C20   C21  C16   118.30  3.000
 1CR  C20   C21  C01   118.04  3.000
 1CR  C16   C21  C01   123.66  3.000
 1CR  H22A  C22  H22   105.27  3.000
 1CR  H22A  C22  C42   108.09  3.000
 1CR  H22   C22  C42   110.77  3.000
 1CR  H22A  C22  C23   108.16  3.000
 1CR  H22   C22  C23   110.71  3.000
 1CR  C42   C22  C23   113.45  3.000
 1CR  C28   C23  C24   118.27  3.000
 1CR  C24   C23  C22   118.04  3.000
 1CR  C28   C23  C22   123.67  3.000
 1CR  H24   C24  C25   117.82  3.000
 1CR  H24   C24  C23   119.61  3.000
 1CR  C25   C24  C23   122.50  3.000
 1CR  O09   C25  C26   119.86  3.000
 1CR  O09   C25  C24   120.81  3.000
 1CR  C26   C25  C24   119.16  3.000
 1CR  O10   C26  C27   124.73  3.000
 1CR  C27   C26  C25   118.75  3.000
 1CR  O10   C26  C25   116.49  3.000
 1CR  H27   C27  C28   118.12  3.000
 1CR  H27   C27  C26   119.88  3.000
 1CR  C28   C27  C26   121.97  3.000
 1CR  C29   C28  C27   117.27  3.000
 1CR  C29   C28  C23   123.41  3.000
 1CR  C27   C28  C23   119.32  3.000
 1CR  H29A  C29  H29   105.18  3.000
 1CR  H29A  C29  C30   110.92  3.000
 1CR  H29   C29  C30   108.05  3.000
 1CR  H29A  C29  C28   110.58  3.000
 1CR  H29   C29  C28   108.27  3.000
 1CR  C30   C29  C28   113.43  3.000
 1CR  C35   C30  C31   118.41  3.000
 1CR  C35   C30  C29   123.57  3.000
 1CR  C31   C30  C29   118.01  3.000
 1CR  H31   C31  C32   117.99  3.000
 1CR  H31   C31  C30   119.60  3.000
 1CR  C32   C31  C30   122.36  3.000
 1CR  O03   C32  C33   119.79  3.000
 1CR  C33   C32  C31   119.22  3.000
 1CR  O03   C32  C31   120.83  3.000
 1CR  O11   C33  C34   124.81  3.000
 1CR  C34   C33  C32   118.78  3.000
 1CR  O11   C33  C32   116.38  3.000
 1CR  H34   C34  C35   118.18  3.000
 1CR  H34   C34  C33   119.94  3.000
 1CR  C35   C34  C33   121.86  3.000
 1CR  C36   C35  C34   117.62  3.000
 1CR  C36   C35  C30   123.03  3.000
 1CR  C34   C35  C30   119.35  3.000
 1CR  H36A  C36  H36   105.48  3.000
 1CR  H36A  C36  C37   110.64  3.000
 1CR  H36   C36  C37   108.17  3.000
 1CR  H36A  C36  C35   110.51  3.000
 1CR  H36   C36  C35   108.33  3.000
 1CR  C37   C36  C35   113.33  3.000
 1CR  C42   C37  C38   118.36  3.000
 1CR  C38   C37  C36   117.96  3.000
 1CR  C42   C37  C36   123.67  3.000
 1CR  H38   C38  C39   117.99  3.000
 1CR  H38   C38  C37   119.56  3.000
 1CR  C39   C38  C37   122.40  3.000
 1CR  O06   C39  C40   119.73  3.000
 1CR  O06   C39  C38   120.97  3.000
 1CR  C40   C39  C38   119.16  3.000
 1CR  O12   C40  C41   124.82  3.000
 1CR  O12   C40  C39   116.29  3.000
 1CR  C41   C40  C39   118.87  3.000
 1CR  H41   C41  C42   118.40  3.000
 1CR  H41   C41  C40   119.69  3.000
 1CR  C42   C41  C40   121.89  3.000
 1CR  C41   C42  C37   119.28  3.000
 1CR  C41   C42  C22   117.15  3.000
 1CR  C37   C42  C22   123.56  3.000
 1CR  H47A  C47  H47   107.78  3.000
 1CR  H47A  C47  O06   107.62  3.000
 1CR  H47   C47  O06   111.28  3.000
 1CR  H47A  C47  C51   109.98  3.000
 1CR  H47   C47  C51   110.86  3.000
 1CR  O06   C47  C51   109.26  3.000
 1CR  H51A  C51  H51   107.79  3.000
 1CR  H51A  C51  O05   106.89  3.000
 1CR  H51   C51  O05   111.47  3.000
 1CR  H51A  C51  C47   109.53  3.000
 1CR  H51   C51  C47   110.59  3.000
 1CR  O05   C51  C47   110.44  3.000
 1CR  H52A  C52  H52   107.79  3.000
 1CR  H52A  C52  O08   107.47  3.000
 1CR  H52   C52  O08   111.29  3.000
 1CR  H52A  C52  C60   109.78  3.000
 1CR  H52   C52  C60   110.81  3.000
 1CR  O08   C52  C60   109.62  3.000
 1CR  H56A  C56  H56   107.87  3.000
 1CR  H56A  C56  O03   106.95  3.000
 1CR  H56   C56  O03   111.31  3.000
 1CR  H56A  C56  C58   109.69  3.000
 1CR  H56   C56  C58   110.72  3.000
 1CR  O03   C56  C58   110.19  3.000
 1CR  H58A  C58  H58   107.89  3.000
 1CR  H58A  C58  O02   107.29  3.000
 1CR  H58   C58  O02   111.41  3.000
 1CR  H58A  C58  C56   109.67  3.000
 1CR  H58   C58  C56   110.75  3.000
 1CR  O02   C58  C56   109.74  3.000
 1CR  H60A  C60  H60   107.83  3.000
 1CR  H60A  C60  O09   106.88  3.000
 1CR  H60   C60  O09   111.45  3.000
 1CR  H60A  C60  C52   109.67  3.000
 1CR  H60   C60  C52   110.70  3.000
 1CR  O09   C60  C52   110.21  3.000
 1CR  C57   O01  C04   118.17  3.000
 1CR  C58   O02  C05   116.75  3.000
 1CR  C56   O03  C32   116.51  3.000
 1CR  C46   O04  C11   118.13  3.000
 1CR  C51   O05  C12   116.59  3.000
 1CR  C47   O06  C39   116.47  3.000
 1CR  C59   O07  C18   118.08  3.000
 1CR  C52   O08  C19   116.52  3.000
 1CR  C60   O09  C25   116.65  3.000
 1CR  C70   O10  C26   118.21  3.000
 1CR  CT5   O11  C33   118.29  3.000
 1CR  CT3   O12  C40   118.47  3.000
 1CR  S1    C61  C67   119.37  3.000
 1CR  C67   C61  C62   121.03  3.000
 1CR  S1    C61  C62   119.60  3.000
 1CR  H62   C62  C64   119.75  3.000
 1CR  H62   C62  C61   121.14  3.000
 1CR  C64   C62  C61   119.11  3.000
 1CR  H64   C64  C65   119.82  3.000
 1CR  H64   C64  C62   119.21  3.000
 1CR  C65   C64  C62   120.96  3.000
 1CR  C68   C65  C66   120.29  3.000
 1CR  C68   C65  C64   120.87  3.000
 1CR  C66   C65  C64   118.82  3.000
 1CR  H66   C66  C67   119.13  3.000
 1CR  H66   C66  C65   119.84  3.000
 1CR  C67   C66  C65   121.02  3.000
 1CR  H67   C67  C66   119.79  3.000
 1CR  H67   C67  C61   121.14  3.000
 1CR  C66   C67  C61   119.07  3.000
 1CR  HN1A  N1   HN1   111.11  3.000
 1CR  HN1A  N1   S1    113.52  3.000
 1CR  HN1   N1   S1    113.80  3.000
 1CR  H70A  C70  H70   107.20  3.000
 1CR  H70A  C70  C71   110.43  3.000
 1CR  H70   C70  C71   109.74  3.000
 1CR  H70A  C70  O10   111.67  3.000
 1CR  H70   C70  O10   110.49  3.000
 1CR  C71   C70  O10   107.33  3.000
 1CR  N2    C71  C72   108.02  3.000
 1CR  N2    C71  C70   122.49  3.000
 1CR  C72   C71  C70   129.46  3.000
 1CR  H72   C72  N4    123.03  3.000
 1CR  H72   C72  C71   133.14  3.000
 1CR  N4    C72  C71   103.83  3.000
 1CR  N3    N2   C71   109.13  3.000
 1CR  N4    N3   N2    107.92  3.000
 1CR  N3    N4   C72   111.11  3.000
 1CR  N3    N4   C69   120.28  3.000
 1CR  C72   N4   C69   128.45  3.000
 1CR  HT5A  CT5  HT5   107.12  3.000
 1CR  HT5A  CT5  CN5   110.17  3.000
 1CR  HT5   CT5  CN5   110.19  3.000
 1CR  HT5A  CT5  O11   111.78  3.000
 1CR  HT5   CT5  O11   110.35  3.000
 1CR  CN5   CT5  O11   107.25  3.000
 1CR  NN7   CN5  CN6   107.98  3.000
 1CR  CN6   CN5  CT5   129.43  3.000
 1CR  NN7   CN5  CT5   122.57  3.000
 1CR  HN6   CN6  NN9   123.08  3.000
 1CR  HN6   CN6  CN5   132.97  3.000
 1CR  NN9   CN6  CN5   103.95  3.000
 1CR  NN8   NN7  CN5   109.01  3.000
 1CR  NN9   NN8  NN7   108.04  3.000
 1CR  CI5   NN9  NN8   120.62  3.000
 1CR  CI5   NN9  CN6   128.20  3.000
 1CR  NN8   NN9  CN6   111.02  3.000
 1CR  HI5A  CI5  HI5   107.71  3.000
 1CR  HI5A  CI5  CI6   111.41  3.000
 1CR  HI5   CI5  CI6   111.53  3.000
 1CR  HI5A  CI5  NN9   107.27  3.000
 1CR  HI5   CI5  NN9   107.19  3.000
 1CR  CI6   CI5  NN9   111.49  3.000
 1CR  HI6A  CI6  HI6   105.89  3.000
 1CR  HI6A  CI6  CO5   109.24  3.000
 1CR  HI6   CI6  CO5   108.61  3.000
 1CR  HI6A  CI6  CI5   109.66  3.000
 1CR  HI6   CI6  CI5   109.58  3.000
 1CR  CO5   CI6  CI5   113.57  3.000
 1CR  O52   CO5  O51   127.00  3.000
 1CR  O52   CO5  CI6   115.84  3.000
 1CR  O51   CO5  CI6   117.16  3.000
 1CR  CI4   CO3  O32   117.14  3.000
 1CR  CI4   CO3  O31   115.93  3.000
 1CR  O32   CO3  O31   126.94  3.000
 1CR  CN3   NN4  NN5   108.93  3.000
 1CR  NN6   NN5  NN4   108.08  3.000
 1CR  CN4   NN6  NN5   111.02  3.000
 1CR  CN4   NN6  CI3   128.16  3.000
 1CR  NN5   NN6  CI3   120.70  3.000
 1CR  HT3A  CT3  HT3   107.13  3.000
 1CR  HT3A  CT3  CN3   110.41  3.000
 1CR  HT3   CT3  CN3   110.35  3.000
 1CR  HT3A  CT3  O12   111.51  3.000
 1CR  HT3   CT3  O12   110.73  3.000
 1CR  CN3   CT3  O12   106.75  3.000
 1CR  CN4   CN3  CT3   129.46  3.000
 1CR  CN4   CN3  NN4   108.07  3.000
 1CR  CT3   CN3  NN4   122.47  3.000
 1CR  HN4   CN4  CN3   133.02  3.000
 1CR  HN4   CN4  NN6   123.08  3.000
 1CR  CN3   CN4  NN6   103.90  3.000
 1CR  H68A  C68  H68   107.45  3.000
 1CR  H68A  C68  C69   109.41  3.000
 1CR  H68   C68  C69   109.00  3.000
 1CR  H68A  C68  C65   110.30  3.000
 1CR  H68   C68  C65   110.12  3.000
 1CR  C69   C68  C65   110.50  3.000
 1CR  HI4A  CI4  HI4   105.90  3.000
 1CR  HI4A  CI4  CI3   109.76  3.000
 1CR  HI4   CI4  CI3   109.60  3.000
 1CR  HI4A  CI4  CO3   108.79  3.000
 1CR  HI4   CI4  CO3   109.07  3.000
 1CR  CI3   CI4  CO3   113.44  3.000
 1CR  HI3A  CI3  HI3   107.75  3.000
 1CR  HI3A  CI3  NN6   107.08  3.000
 1CR  HI3   CI3  NN6   107.25  3.000
 1CR  HI3A  CI3  CI4   111.49  3.000
 1CR  HI3   CI3  CI4   111.31  3.000
 1CR  NN6   CI3  CI4   111.72  3.000
 1CR  H46B  C46  H46A  108.79  3.000
 1CR  H46B  C46  H46   108.76  3.000
 1CR  H46A  C46  H46   108.84  3.000
 1CR  H46B  C46  O04   111.91  3.000
 1CR  H46A  C46  O04   111.85  3.000
 1CR  H46   C46  O04   106.60  3.000
 1CR  H57B  C57  H57A  108.83  3.000
 1CR  H57B  C57  H57   108.87  3.000
 1CR  H57A  C57  H57   108.68  3.000
 1CR  H57B  C57  O01   111.78  3.000
 1CR  H57A  C57  O01   106.53  3.000
 1CR  H57   C57  O01   112.05  3.000
 1CR  H59B  C59  H59A  108.85  3.000
 1CR  H59B  C59  H59   108.70  3.000
 1CR  H59A  C59  H59   108.75  3.000
 1CR  H59B  C59  O07   106.54  3.000
 1CR  H59A  C59  O07   112.00  3.000
 1CR  H59   C59  O07   111.90  3.000
 1CR  H69A  C69  H69   107.88  3.000
 1CR  H69A  C69  N4    107.66  3.000
 1CR  H69   C69  N4    107.90  3.000
 1CR  H69A  C69  C68   110.97  3.000
 1CR  H69   C69  C68   110.97  3.000
 1CR  N4    C69  C68   111.31  3.000
 1CR  O14   S1   O13   120.07  3.000
 1CR  O14   S1   N1    106.25  3.000
 1CR  O13   S1   N1    106.42  3.000
 1CR  O14   S1   C61   107.88  3.000
 1CR  O13   S1   C61   108.11  3.000
 1CR  N1    S1   C61   107.51  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
 1CR  CONST_01   C05  C04  C03  C02     0.00   0.0  0
 1CR  CONST_02   C05  C06  C07  C02     0.00   0.0  0
 1CR  CONST_03   C06  C07  C02  C03     0.00   0.0  0
 1CR  CONST_04   C06  C05  C04  C03     0.00   0.0  0
 1CR  CONST_05   C07  C02  C03  C04     0.00   0.0  0
 1CR  CONST_06   C07  C06  C05  C04     0.00   0.0  0
 1CR  CONST_07   C12  C13  C14  C09     0.00   0.0  0
 1CR  CONST_08   C12  C11  C10  C09     0.00   0.0  0
 1CR  CONST_09   C13  C14  C09  C10     0.00   0.0  0
 1CR  CONST_10   C13  C12  C11  C10     0.00   0.0  0
 1CR  CONST_11   C14  C09  C10  C11     0.00   0.0  0
 1CR  CONST_12   C14  C13  C12  C11     0.00   0.0  0
 1CR  CONST_13   C19  C20  C21  C16     0.00   0.0  0
 1CR  CONST_14   C19  C18  C17  C16     0.00   0.0  0
 1CR  CONST_15   C20  C21  C16  C17     0.00   0.0  0
 1CR  CONST_16   C20  C19  C18  C17     0.00   0.0  0
 1CR  CONST_17   C21  C16  C17  C18     0.00   0.0  0
 1CR  CONST_18   C21  C20  C19  C18     0.00   0.0  0
 1CR  CONST_19   C26  C27  C28  C23     0.00   0.0  0
 1CR  CONST_20   C26  C25  C24  C23     0.00   0.0  0
 1CR  CONST_21   C27  C28  C23  C24     0.00   0.0  0
 1CR  CONST_22   C27  C26  C25  C24     0.00   0.0  0
 1CR  CONST_23   C28  C23  C24  C25     0.00   0.0  0
 1CR  CONST_24   C28  C27  C26  C25     0.00   0.0  0
 1CR  CONST_25   C33  C32  C31  C30     0.00   0.0  0
 1CR  CONST_26   C33  C34  C35  C30     0.00   0.0  0
 1CR  CONST_27   C34  C35  C30  C31     0.00   0.0  0
 1CR  CONST_28   C34  C33  C32  C31     0.00   0.0  0
 1CR  CONST_29   C35  C30  C31  C32     0.00   0.0  0
 1CR  CONST_30   C35  C34  C33  C32     0.00   0.0  0
 1CR  CONST_31   C40  C41  C42  C37     0.00   0.0  0
 1CR  CONST_32   C40  C39  C38  C37     0.00   0.0  0
 1CR  CONST_33   C41  C42  C37  C38     0.00   0.0  0
 1CR  CONST_34   C41  C40  C39  C38     0.00   0.0  0
 1CR  CONST_35   C42  C37  C38  C39     0.00   0.0  0
 1CR  CONST_36   C42  C41  C40  C39     0.00   0.0  0
 1CR  CONST_37   C65  C64  C62  C61     0.00   0.0  0
 1CR  CONST_38   C65  C66  C67  C61     0.00   0.0  0
 1CR  CONST_39   C66  C67  C61  C62     0.00   0.0  0
 1CR  CONST_40   C66  C65  C64  C62     0.00   0.0  0
 1CR  CONST_41   C67  C61  C62  C64     0.00   0.0  0
 1CR  CONST_42   C67  C66  C65  C64     0.00   0.0  0
 1CR  CONST_43   N3   N4   C72  C71     0.00   0.0  0
 1CR  CONST_44   N4   N3   N2   C71     0.00   0.0  0
 1CR  CONST_45   N3   N2   C71  C72     0.00   0.0  0
 1CR  CONST_46   N2   N3   N4   C72     0.00   0.0  0
 1CR  CONST_47   N4   C72  C71  N2      0.00   0.0  0
 1CR  CONST_48   NN9  NN8  NN7  CN5     0.00   0.0  0
 1CR  CONST_49   NN8  NN9  CN6  CN5     0.00   0.0  0
 1CR  CONST_50   NN8  NN7  CN5  CN6     0.00   0.0  0
 1CR  CONST_51   NN7  NN8  NN9  CN6     0.00   0.0  0
 1CR  CONST_52   NN9  CN6  CN5  NN7     0.00   0.0  0
 1CR  CONST_53   NN6  CN4  CN3  NN4     0.00   0.0  0
 1CR  CONST_54   CN4  NN6  NN5  NN4     0.00   0.0  0
 1CR  CONST_55   CN4  CN3  NN4  NN5     0.00   0.0  0
 1CR  CONST_56   CN3  CN4  NN6  NN5     0.00   0.0  0
 1CR  CONST_57   CN3  NN4  NN5  NN6     0.00   0.0  0
 1CR  CONST_58   O01  C04  C03  C02   180.00   0.0  0
 1CR  CONST_59   O01  C04  C05  C06   180.00   0.0  0
 1CR  CONST_60   O04  C11  C10  C09   180.00   0.0  0
 1CR  CONST_61   O04  C11  C12  C13   180.00   0.0  0
 1CR  CONST_62   O07  C18  C17  C16   180.00   0.0  0
 1CR  CONST_63   O07  C18  C19  C20   180.00   0.0  0
 1CR  CONST_64   O10  C26  C25  C24   180.00   0.0  0
 1CR  CONST_65   O10  C26  C27  C28   180.00   0.0  0
 1CR  CONST_66   O11  C33  C32  C31   180.00   0.0  0
 1CR  CONST_67   O11  C33  C34  C35   180.00   0.0  0
 1CR  CONST_68   O12  C40  C39  C38   180.00   0.0  0
 1CR  CONST_69   O12  C40  C41  C42   180.00   0.0  0
 1CR  CONST_70   O02  C05  C04  O01     0.00   0.0  0
 1CR  CONST_71   O11  C33  C32  O03     0.00   0.0  0
 1CR  CONST_72   O05  C12  C11  O04     0.00   0.0  0
 1CR  CONST_73   O12  C40  C39  O06     0.00   0.0  0
 1CR  CONST_74   O08  C19  C18  O07     0.00   0.0  0
 1CR  CONST_75   O10  C26  C25  O09     0.00   0.0  0
 1CR  CONST_76   C68  C65  C64  C62   180.00   0.0  0
 1CR  CONST_77   S1   C61  C62  C64   180.00   0.0  0
 1CR  CONST_78   S1   C61  C67  C66   180.00   0.0  0
 1CR  CONST_79   C68  C65  C66  C67   180.00   0.0  0
 1CR  CONST_80   C71  C72  N4   C69   180.00   0.0  0
 1CR  CONST_81   N2   N3   N4   C69   180.00   0.0  0
 1CR  CONST_82   N4   C72  C71  C70   180.00   0.0  0
 1CR  CONST_83   N3   N2   C71  C70   180.00   0.0  0
 1CR  CONST_84   NN8  NN7  CN5  CT5   180.00   0.0  0
 1CR  CONST_85   NN9  CN6  CN5  CT5   180.00   0.0  0
 1CR  CONST_86   CI5  NN9  CN6  CN5   180.00   0.0  0
 1CR  CONST_87   CI5  NN9  NN8  NN7   180.00   0.0  0
 1CR  CONST_88   NN4  NN5  NN6  CI3   180.00   0.0  0
 1CR  CONST_89   CN3  CN4  NN6  CI3   180.00   0.0  0
 1CR  CONST_90   CT3  CN3  NN4  NN5   180.00   0.0  0
 1CR  CONST_91   CT3  CN3  CN4  NN6   180.00   0.0  0
 1CR  CONST_92   H03  C03  C02  C01     0.00   0.0  0
 1CR  CONST_93   H20  C20  C21  C01     0.00   0.0  0
 1CR  CONST_94   H06  C06  C07  C02   180.00   0.0  0
 1CR  CONST_95   H10  C10  C09  C08     0.00   0.0  0
 1CR  CONST_96   H13  C13  C14  C09   180.00   0.0  0
 1CR  CONST_97   H17  C17  C16  C15     0.00   0.0  0
 1CR  CONST_98   H24  C24  C23  C22     0.00   0.0  0
 1CR  CONST_99   H41  C41  C42  C22     0.00   0.0  0
 1CR  CONST_100  H27  C27  C28  C23   180.00   0.0  0
 1CR  CONST_101  H31  C31  C30  C29     0.00   0.0  0
 1CR  CONST_102  H34  C34  C35  C30   180.00   0.0  0
 1CR  CONST_103  H38  C38  C37  C36     0.00   0.0  0
 1CR  CONST_104  H64  C64  C62  C61   180.00   0.0  0
 1CR  CONST_105  H66  C66  C67  C61   180.00   0.0  0
 1CR  CONST_106  H67  C67  C61  C62   180.00   0.0  0
 1CR  CONST_107  H62  C62  C64  C65   180.00   0.0  0
 1CR  CONST_108  H72  C72  C71  N2    180.00   0.0  0
 1CR  CONST_109  HN6  CN6  CN5  NN7   180.00   0.0  0
 1CR  CONST_110  HN4  CN4  CN3  NN4   180.00   0.0  0
 1CR  Var_01     C16  C21  C01  C02   -95.58  30.0  1
 1CR  Var_02     C09  C08  C07  C02   -96.11  30.0  1
 1CR  Var_03     C21  C01  C02  C03   -86.35  30.0  1
 1CR  Var_04     C56  C58  O02  C05    96.87  30.0  1
 1CR  Var_05     C14  C09  C08  C07    94.14  30.0  1
 1CR  Var_06     C16  C15  C14  C09   -94.72  30.0  1
 1CR  Var_07     C47  C51  O05  C12    91.21  30.0  1
 1CR  Var_08     C21  C16  C15  C14    95.06  30.0  1
 1CR  Var_09     C60  C52  O08  C19    97.69  30.0  1
 1CR  Var_10     C37  C42  C22  C23    93.12  30.0  1
 1CR  Var_11     C30  C29  C28  C23    94.42  30.0  1
 1CR  Var_12     C42  C22  C23  C24    85.94  30.0  1
 1CR  Var_13     C52  C60  O09  C25    91.22  30.0  1
 1CR  Var_14     C31  C30  C29  C28    85.13  30.0  1
 1CR  Var_15     C37  C36  C35  C30    93.72  30.0  1
 1CR  Var_16     C58  C56  O03  C32    90.95  30.0  1
 1CR  Var_17     C42  C37  C36  C35   -96.63  30.0  1
 1CR  Var_18     C51  C47  O06  C39    98.79  30.0  1
 1CR  Var_19     O03  C56  C58  O02   171.30  30.0  1
 1CR  Var_20     O06  C47  C51  O05   171.59  30.0  1
 1CR  Var_21     O09  C60  C52  O08   171.15  30.0  1
 1CR  Var_22     C71  C70  O10  C26  -162.09  30.0  2
 1CR  Var_23     CN5  CT5  O11  C33  -163.82  30.0  3
 1CR  Var_24     CN3  CT3  O12  C40  -165.11  30.0  1
 1CR  Var_25     C72  C71  C70  O10    27.59  30.0  1
 1CR  Var_26     NN7  CN5  CT5  O11  -153.47  30.0  1
 1CR  Var_27     NN4  CN3  CT3  O12  -166.60  30.0  2
 1CR  Var_28     N1   S1   C61  C62   -88.47  30.0  1
 1CR  Var_29     C69  C68  C65  C64    95.38  30.0  2
 1CR  Var_30     N4   C69  C68  C65   178.17  30.0  3
 1CR  Var_31     C72  N4   C69  C68    92.52  30.0  2
 1CR  Var_32     CI6  CI5  NN9  CN6    90.74  30.0  2
 1CR  Var_33     NN5  NN6  CI3  CI4   -86.21  30.0  2
 1CR  Var_34     CO5  CI6  CI5  NN9   179.43  30.0  1
 1CR  Var_35     NN6  CI3  CI4  CO3   179.40  30.0  2
 1CR  Var_36     H57  C57  O01  C04    67.84  30.0  3
 1CR  Var_37     H46  C46  O04  C11  -174.08  30.0  3
 1CR  Var_38     H59  C59  O07  C18   -57.34  30.0  3
 1CR  Var_39     HN1  N1   S1   C61    63.80  30.0  3
 1CR  Var_40     O51  CO5  CI6  CI5     3.98  30.0  2
 1CR  Var_41     CI3  CI4  CO3  O31   179.36  30.0  3

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
 1CR  plan-1   C01  0.020
 1CR  plan-1   C02  0.020
 1CR  plan-1   C03  0.020
 1CR  plan-1   C04  0.020
 1CR  plan-1   C05  0.020
 1CR  plan-1   C06  0.020
 1CR  plan-1   C07  0.020
 1CR  plan-1   C08  0.020
 1CR  plan-1   O01  0.020
 1CR  plan-1   O02  0.020
 1CR  plan-1   H03  0.020
 1CR  plan-1   H06  0.020
 1CR  plan-2   C61  0.020
 1CR  plan-2   C62  0.020
 1CR  plan-2   C64  0.020
 1CR  plan-2   C65  0.020
 1CR  plan-2   C66  0.020
 1CR  plan-2   C67  0.020
 1CR  plan-2   H62  0.020
 1CR  plan-2   H64  0.020
 1CR  plan-2   H66  0.020
 1CR  plan-2   H67  0.020
 1CR  plan-2   C68  0.020
 1CR  plan-2   S1   0.020
 1CR  plan-3   CI6  0.020
 1CR  plan-3   CO5  0.020
 1CR  plan-3   O51  0.020
 1CR  plan-3   O52  0.020
 1CR  plan-4   CO3  0.020
 1CR  plan-4   O31  0.020
 1CR  plan-4   O32  0.020
 1CR  plan-4   CI4  0.020
 1CR  plan-5   C08  0.020
 1CR  plan-5   C09  0.020
 1CR  plan-5   C10  0.020
 1CR  plan-5   C11  0.020
 1CR  plan-5   C12  0.020
 1CR  plan-5   C13  0.020
 1CR  plan-5   C14  0.020
 1CR  plan-5   C15  0.020
 1CR  plan-5   O04  0.020
 1CR  plan-5   O05  0.020
 1CR  plan-5   H10  0.020
 1CR  plan-5   H13  0.020
 1CR  plan-6   C01  0.020
 1CR  plan-6   C15  0.020
 1CR  plan-6   C16  0.020
 1CR  plan-6   C17  0.020
 1CR  plan-6   C18  0.020
 1CR  plan-6   C19  0.020
 1CR  plan-6   C20  0.020
 1CR  plan-6   C21  0.020
 1CR  plan-6   O07  0.020
 1CR  plan-6   O08  0.020
 1CR  plan-6   H17  0.020
 1CR  plan-6   H20  0.020
 1CR  plan-7   C22  0.020
 1CR  plan-7   C23  0.020
 1CR  plan-7   C24  0.020
 1CR  plan-7   C25  0.020
 1CR  plan-7   C26  0.020
 1CR  plan-7   C27  0.020
 1CR  plan-7   C28  0.020
 1CR  plan-7   C29  0.020
 1CR  plan-7   O09  0.020
 1CR  plan-7   O10  0.020
 1CR  plan-7   H24  0.020
 1CR  plan-7   H27  0.020
 1CR  plan-8   C29  0.020
 1CR  plan-8   C30  0.020
 1CR  plan-8   C31  0.020
 1CR  plan-8   C32  0.020
 1CR  plan-8   C33  0.020
 1CR  plan-8   C34  0.020
 1CR  plan-8   C35  0.020
 1CR  plan-8   C36  0.020
 1CR  plan-8   O03  0.020
 1CR  plan-8   O11  0.020
 1CR  plan-8   H31  0.020
 1CR  plan-8   H34  0.020
 1CR  plan-9   C22  0.020
 1CR  plan-9   C36  0.020
 1CR  plan-9   C37  0.020
 1CR  plan-9   C38  0.020
 1CR  plan-9   C39  0.020
 1CR  plan-9   C40  0.020
 1CR  plan-9   C41  0.020
 1CR  plan-9   C42  0.020
 1CR  plan-9   O06  0.020
 1CR  plan-9   O12  0.020
 1CR  plan-9   H38  0.020
 1CR  plan-9   H41  0.020
 1CR  plan-10  C70  0.020
 1CR  plan-10  C71  0.020
 1CR  plan-10  C72  0.020
 1CR  plan-10  N2   0.020
 1CR  plan-10  N3   0.020
 1CR  plan-10  N4   0.020
 1CR  plan-10  H72  0.020
 1CR  plan-10  C69  0.020
 1CR  plan-11  CT5  0.020
 1CR  plan-11  CN5  0.020
 1CR  plan-11  CN6  0.020
 1CR  plan-11  NN7  0.020
 1CR  plan-11  NN8  0.020
 1CR  plan-11  NN9  0.020
 1CR  plan-11  CI5  0.020
 1CR  plan-11  HN6  0.020
 1CR  plan-12  NN4  0.020
 1CR  plan-12  NN5  0.020
 1CR  plan-12  NN6  0.020
 1CR  plan-12  CT3  0.020
 1CR  plan-12  CN3  0.020
 1CR  plan-12  CN4  0.020
 1CR  plan-12  HN4  0.020
 1CR  plan-12  CI3  0.020

