# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:35:54 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: 5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCCN(CCSC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C[P](O)(O)=O)C(=O)NC(=N2)N
#
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
 J1I  J1I  5'-S-{2-[{2-[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)amino]ethyl}(phosphonomethyl)amino]ethyl}-5'-thioadenosine  ligand  79  46  .  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_J1I
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
 J1I  N     N  NH2    0  -0.821   9.8224   4.7662   1.1030
 J1I  C     C  CH3    0  -0.626   8.2927  -0.6725  -1.9881
 J1I  O     O  O      0  -0.495   5.1224  -1.5327  -2.1472
 J1I  P01   P  P      0   1.162   1.1697  -4.7437   1.0260
 J1I  C01   C  CR16   0   0.042  -8.8869   3.5411  -0.2017
 J1I  N01   N  N      0  -0.474  -8.1552   4.5159  -0.7360
 J1I  O01   O  O2     0  -0.491  -6.0023  -0.7535   1.5734
 J1I  OP3   O  OP    -1  -0.917   1.4764  -5.5609   2.2925
 J1I  N02   N  N      0  -0.454  -8.5077   2.3240   0.1457
 J1I  O02   O  OH1    0  -0.652  -8.4733  -1.2280  -0.8852
 J1I  OP2   O  OP    -1  -0.888   2.2991  -4.7787  -0.0142
 J1I  C03   C  CR56   0  -0.010  -6.3280   3.0379  -0.6448
 J1I  N03   N  NR5    0  -0.540  -6.4696   1.0040   0.1387
 J1I  O03   O  OH1    0  -0.668  -8.0065  -2.8978   1.2796
 J1I  OP1   O  O      0  -0.888  -0.2163  -5.0352   0.4311
 J1I  C04   C  CR6    0   0.455  -6.8568   4.2992  -0.9733
 J1I  N04   N  N      0  -0.452  -5.0704   2.5016  -0.7403
 J1I  C05   C  CR15   0   0.109  -5.1947   1.2963  -0.2676
 J1I  N05   N  NH2    0  -0.817  -6.1202   5.2702  -1.5179
 J1I  C06   C  CH1    0  -0.012  -6.9146  -2.6003   0.4505
 J1I  N06   N  NT     0  -0.405   0.7943  -1.9306   0.7269
 J1I  C07   C  CH1    0  -0.057  -7.1810  -1.3322  -0.3671
 J1I  N07   N  NH1    0  -0.646   4.1443  -0.7061  -0.2852
 J1I  O07   O  O      0  -0.486   6.5173   2.0642   2.7142
 J1I  C08   C  CH1    0   0.223  -6.9524  -0.2439   0.6859
 J1I  N08   N  NR16   0  -0.719   8.1776   3.3570   1.8721
 J1I  C09   C  CH1    0  -0.005  -5.7507  -2.1391   1.3167
 J1I  N09   N  N      0  -0.525   8.9175   3.2590  -0.3516
 J1I  C10   C  CH2    0  -0.581  -4.4110  -2.3426   0.6259
 J1I  N10   N  NH1    0  -0.649   7.9406   1.7411  -1.7620
 J1I  C11   C  CH2    0  -0.556  -1.6488  -2.1211   0.7137
 J1I  N11   N  N      0  -0.386   6.2216   0.8506   0.1359
 J1I  C12   C  CH2    0  -0.269  -0.4428  -1.2526   1.0495
 J1I  C13   C  CH2    0  -0.308   1.8935  -1.0097   0.5473
 J1I  C14   C  CH2    0  -0.264   3.0407  -1.6394  -0.2318
 J1I  C15   C  CH2    0  -0.587   1.1049  -3.0025   1.6844
 J1I  C17   C  CR6    0   0.712   8.9658   3.7797   0.8552
 J1I  C18   C  CR6    0   0.529   8.0391   2.2635  -0.5393
 J1I  C19   C  CR6    0  -0.109   7.1769   1.7748   0.4492
 J1I  C20   C  CR6    0   0.497   7.2116   2.3511   1.7497
 J1I  C21   C  CT     0   0.033   7.2750   0.4705  -2.0670
 J1I  C22   C  C      0   0.091   6.2000   0.2731  -1.0020
 J1I  C23   C  C      0   0.523   5.1086  -0.7398  -1.2106
 J1I  C24   C  CH3    0  -0.654   6.7213   0.6035  -3.4858
 J1I  S     S  S2     0  -0.038  -3.1271  -1.3698   1.4567
 J1I  C02   C  CR56   0   0.489  -7.2143   2.1231  -0.0973
 J1I  HN2   H  HNH2   0   0.422   9.9172   5.1875   2.0106
 J1I  HN3   H  HNH2   0   0.419  10.4373   5.0749   0.3702
 J1I  HC3   H  HCH3   0   0.235   8.7445  -0.7263  -0.9964
 J1I  HC1   H  HCH3   0   0.242   7.8201  -1.6291  -2.2049
 J1I  HC2   H  HCH3   0   0.236   9.0900  -0.5149  -2.7178
 J1I  H021  H  HOH1   0   0.470  -8.5127  -1.7111  -1.7169
 J1I  H031  H  HOH1   0   0.450  -8.8106  -2.8097   0.7540
 J1I  H051  H  HCR5   0   0.293  -4.3857   0.5871  -0.1585
 J1I  H053  H  HNH2   0   0.402  -6.5161   6.1839  -1.6572
 J1I  H052  H  HNH2   0   0.410  -5.1260   5.1658  -1.6193
 J1I  H061  H  HCH1   0   0.253  -6.6378  -3.4518  -0.1848
 J1I  H071  H  HCH1   0   0.254  -6.4239  -1.2430  -1.1565
 J1I  H072  H  HNH1   0   0.395   4.2885  -0.0708   0.4865
 J1I  H081  H  HCH1   0   0.264  -7.8930  -0.0085   1.1959
 J1I  H01   H  HNR6   0   0.422   8.2568   3.7985   2.7790
 J1I  H091  H  HCH1   0   0.271  -5.7366  -2.6568   2.2788
 J1I  H102  H  HCH2   0   0.289  -4.1550  -3.4027   0.6799
 J1I  H101  H  HCH2   0   0.265  -4.4497  -2.0681  -0.4317
 J1I  H103  H  HNH1   0   0.394   8.5696   2.1047  -2.4634
 J1I  H112  H  HCH2   0   0.248  -1.7748  -2.1660  -0.3699
 J1I  H122  H  HCH2   0   0.187  -0.4812  -0.9545   2.1131
 J1I  H121  H  HCH2   0   0.231  -0.5119  -0.3309   0.4672
 J1I  H132  H  HCH2   0   0.230   1.5449  -0.1364  -0.0111
 J1I  H131  H  HCH2   0   0.181   2.2767  -0.6315   1.5140
 J1I  H142  H  HCH2   0   0.223   2.7060  -1.8647  -1.2445
 J1I  H141  H  HCH2   0   0.250   3.3337  -2.5920   0.2143
 J1I  H152  H  HCH2   0   0.194   0.3689  -2.9795   2.4996
 J1I  H151  H  HCH2   0   0.193   2.0637  -2.7821   2.1745
 J1I  H243  H  HCH3   0   0.254   6.3552  -0.3447  -3.8636
 J1I  H241  H  HCH3   0   0.239   5.9133   1.3344  -3.5290
 J1I  H242  H  HCH3   0   0.232   7.5180   0.9421  -4.1522
 J1I  H111  H  HCH2   0   0.285  -1.5169  -3.1434   1.0677
 J1I  H02   H  HCR6   0   0.251  -9.9305   3.7828  -0.0309

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
 J1I  N    C17   single    1.330  0.020  1.330
 J1I  C    C21   single    1.532  0.020  1.532
 J1I  O    C23   double    1.227  0.020  1.227
 J1I  P01  OP3   deloc     1.538  0.020  1.538
 J1I  P01  OP2   deloc     1.536  0.020  1.536
 J1I  P01  OP1   deloc     1.536  0.020  1.536
 J1I  P01  C15   single    1.863  0.020  1.863
 J1I  C01  N01   aromatic  1.331  0.020  1.331
 J1I  C01  N02   aromatic  1.321  0.020  1.321
 J1I  N01  C04   aromatic  1.338  0.020  1.338
 J1I  O01  C08   single    1.396  0.020  1.396
 J1I  O01  C09   single    1.431  0.020  1.431
 J1I  N02  C02   aromatic  1.331  0.020  1.331
 J1I  O02  C07   single    1.396  0.020  1.396
 J1I  C03  C04   aromatic  1.407  0.020  1.407
 J1I  C03  N04   aromatic  1.370  0.020  1.370
 J1I  C03  C02   aromatic  1.386  0.020  1.386
 J1I  N03  C05   aromatic  1.370  0.020  1.370
 J1I  N03  C08   single    1.445  0.020  1.445
 J1I  N03  C02   aromatic  1.365  0.020  1.365
 J1I  O03  C06   single    1.403  0.020  1.403
 J1I  C04  N05   single    1.335  0.020  1.335
 J1I  N04  C05   aromatic  1.301  0.020  1.301
 J1I  C06  C07   single    1.532  0.020  1.532
 J1I  C06  C09   single    1.522  0.020  1.522
 J1I  N06  C12   single    1.447  0.020  1.447
 J1I  N06  C13   single    1.445  0.020  1.445
 J1I  N06  C15   single    1.470  0.020  1.470
 J1I  C07  C08   single    1.532  0.020  1.532
 J1I  N07  C14   single    1.446  0.020  1.446
 J1I  N07  C23   single    1.337  0.020  1.337
 J1I  O07  C20   double    1.223  0.020  1.223
 J1I  N08  C17   single    1.354  0.020  1.354
 J1I  N08  C20   single    1.400  0.020  1.400
 J1I  C09  C10   single    1.521  0.020  1.521
 J1I  N09  C17   double    1.315  0.020  1.315
 J1I  N09  C18   single    1.341  0.020  1.341
 J1I  C10  S     single    1.812  0.020  1.812
 J1I  N10  C18   single    1.333  0.020  1.333
 J1I  N10  C21   single    1.467  0.020  1.467
 J1I  C11  C12   single    1.524  0.020  1.524
 J1I  C11  S     single    1.817  0.020  1.817
 J1I  N11  C19   single    1.366  0.020  1.366
 J1I  N11  C22   double    1.276  0.020  1.276
 J1I  C13  C14   single    1.523  0.020  1.523
 J1I  C18  C19   double    1.400  0.020  1.400
 J1I  C19  C20   single    1.423  0.020  1.423
 J1I  C21  C22   single    1.526  0.020  1.526
 J1I  C21  C24   single    1.529  0.020  1.529
 J1I  C22  C23   single    1.504  0.020  1.504
 J1I  N    HN2   single    0.860  0.020  1.020
 J1I  N    HN3   single    0.860  0.020  1.020
 J1I  C    HC3   single    0.970  0.020  1.090
 J1I  C    HC1   single    0.970  0.020  1.090
 J1I  C    HC2   single    0.970  0.020  1.090
 J1I  C01  H02   single    0.930  0.020  1.080
 J1I  O02  H021  single    0.850  0.020  0.980
 J1I  O03  H031  single    0.850  0.020  0.980
 J1I  C05  H051  single    0.930  0.020  1.080
 J1I  N05  H053  single    0.860  0.020  1.020
 J1I  N05  H052  single    0.860  0.020  1.020
 J1I  C06  H061  single    0.970  0.020  1.090
 J1I  C07  H071  single    0.970  0.020  1.090
 J1I  N07  H072  single    0.860  0.020  1.020
 J1I  C08  H081  single    0.970  0.020  1.090
 J1I  N08  H01   single    0.860  0.020  1.020
 J1I  C09  H091  single    0.970  0.020  1.090
 J1I  C10  H102  single    0.970  0.020  1.090
 J1I  C10  H101  single    0.970  0.020  1.090
 J1I  N10  H103  single    0.860  0.020  1.020
 J1I  C11  H112  single    0.970  0.020  1.090
 J1I  C11  H111  single    0.970  0.020  1.090
 J1I  C12  H122  single    0.970  0.020  1.090
 J1I  C12  H121  single    0.970  0.020  1.090
 J1I  C13  H132  single    0.970  0.020  1.090
 J1I  C13  H131  single    0.970  0.020  1.090
 J1I  C14  H142  single    0.970  0.020  1.090
 J1I  C14  H141  single    0.970  0.020  1.090
 J1I  C15  H152  single    0.970  0.020  1.090
 J1I  C15  H151  single    0.970  0.020  1.090
 J1I  C24  H243  single    0.970  0.020  1.090
 J1I  C24  H241  single    0.970  0.020  1.090
 J1I  C24  H242  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
 J1I  HN3   N    HN2   118.16  3.000
 J1I  HN3   N    C17   119.08  3.000
 J1I  HN2   N    C17   122.68  3.000
 J1I  HC2   C    HC1   108.10  3.000
 J1I  HC2   C    HC3   108.18  3.000
 J1I  HC1   C    HC3   108.51  3.000
 J1I  HC2   C    C21   110.04  3.000
 J1I  HC1   C    C21   110.90  3.000
 J1I  HC3   C    C21   111.01  3.000
 J1I  C15   P01  OP1   106.43  3.000
 J1I  C15   P01  OP2   106.64  3.000
 J1I  OP1   P01  OP2   113.38  3.000
 J1I  C15   P01  OP3   102.27  3.000
 J1I  OP1   P01  OP3   113.45  3.000
 J1I  OP2   P01  OP3   113.52  3.000
 J1I  H02   C01  N02   116.10  3.000
 J1I  H02   C01  N01   115.40  3.000
 J1I  N02   C01  N01   128.50  3.000
 J1I  C04   N01  C01   119.10  3.000
 J1I  C09   O01  C08   111.03  3.000
 J1I  C02   N02  C01   111.71  3.000
 J1I  H021  O02  C07   108.73  3.000
 J1I  C02   C03  N04   110.85  3.000
 J1I  C02   C03  C04   116.33  3.000
 J1I  N04   C03  C04   132.82  3.000
 J1I  C02   N03  C08   126.23  3.000
 J1I  C02   N03  C05   106.35  3.000
 J1I  C08   N03  C05   127.41  3.000
 J1I  H031  O03  C06   107.91  3.000
 J1I  N05   C04  C03   122.69  3.000
 J1I  N05   C04  N01   119.35  3.000
 J1I  C03   C04  N01   117.96  3.000
 J1I  C05   N04  C03   104.45  3.000
 J1I  H051  C05  N04   124.95  3.000
 J1I  H051  C05  N03   121.77  3.000
 J1I  N04   C05  N03   113.24  3.000
 J1I  H052  N05  H053  118.04  3.000
 J1I  H052  N05  C04   120.77  3.000
 J1I  H053  N05  C04   120.02  3.000
 J1I  H061  C06  C09   111.81  3.000
 J1I  H061  C06  C07   112.15  3.000
 J1I  C09   C06  C07   100.71  3.000
 J1I  H061  C06  O03   111.95  3.000
 J1I  C09   C06  O03   108.84  3.000
 J1I  C07   C06  O03   110.82  3.000
 J1I  C15   N06  C13   112.63  3.000
 J1I  C15   N06  C12   112.14  3.000
 J1I  C13   N06  C12   112.30  3.000
 J1I  H071  C07  C08   109.50  3.000
 J1I  H071  C07  C06   109.34  3.000
 J1I  C08   C07  C06   101.26  3.000
 J1I  H071  C07  O02   111.44  3.000
 J1I  C08   C07  O02   109.89  3.000
 J1I  C06   C07  O02   114.88  3.000
 J1I  H072  N07  C23   116.22  3.000
 J1I  H072  N07  C14   119.12  3.000
 J1I  C23   N07  C14   124.03  3.000
 J1I  H081  C08  C07   110.16  3.000
 J1I  H081  C08  N03   106.11  3.000
 J1I  C07   C08  N03   113.77  3.000
 J1I  H081  C08  O01   111.51  3.000
 J1I  C07   C08  O01   106.21  3.000
 J1I  N03   C08  O01   109.17  3.000
 J1I  H01   N08  C20   116.48  3.000
 J1I  H01   N08  C17   119.42  3.000
 J1I  C20   N08  C17   124.07  3.000
 J1I  H091  C09  C10   108.98  3.000
 J1I  H091  C09  C06   111.55  3.000
 J1I  C10   C09  C06   111.99  3.000
 J1I  H091  C09  O01   107.64  3.000
 J1I  C10   C09  O01   111.45  3.000
 J1I  C06   C09  O01   105.12  3.000
 J1I  C18   N09  C17   116.52  3.000
 J1I  H101  C10  H102  107.45  3.000
 J1I  H101  C10  S     109.50  3.000
 J1I  H102  C10  S     109.41  3.000
 J1I  H101  C10  C09   112.00  3.000
 J1I  H102  C10  C09   108.29  3.000
 J1I  S     C10  C09   110.12  3.000
 J1I  H103  N10  C21   116.76  3.000
 J1I  H103  N10  C18   116.74  3.000
 J1I  C21   N10  C18   124.31  3.000
 J1I  H111  C11  H112  107.32  3.000
 J1I  H111  C11  S     110.70  3.000
 J1I  H112  C11  S     109.21  3.000
 J1I  H111  C11  C12   111.54  3.000
 J1I  H112  C11  C12   109.48  3.000
 J1I  S     C11  C12   108.55  3.000
 J1I  C22   N11  C19   121.51  3.000
 J1I  H121  C12  H122  106.45  3.000
 J1I  H121  C12  C11   108.26  3.000
 J1I  H122  C12  C11   109.78  3.000
 J1I  H121  C12  N06   109.30  3.000
 J1I  H122  C12  N06   111.75  3.000
 J1I  C11   C12  N06   111.13  3.000
 J1I  H131  C13  H132  106.47  3.000
 J1I  H131  C13  C14   109.11  3.000
 J1I  H132  C13  C14   108.00  3.000
 J1I  H131  C13  N06   111.88  3.000
 J1I  H132  C13  N06   109.26  3.000
 J1I  C14   C13  N06   111.91  3.000
 J1I  H141  C14  H142  106.36  3.000
 J1I  H141  C14  C13   110.72  3.000
 J1I  H142  C14  C13   109.23  3.000
 J1I  H141  C14  N07   111.92  3.000
 J1I  H142  C14  N07   109.47  3.000
 J1I  C13   C14  N07   109.08  3.000
 J1I  H151  C15  H152  104.44  3.000
 J1I  H151  C15  N06   109.17  3.000
 J1I  H152  C15  N06   109.05  3.000
 J1I  H151  C15  P01   108.34  3.000
 J1I  H152  C15  P01   107.77  3.000
 J1I  N06   C15  P01   117.30  3.000
 J1I  N09   C17  N08   122.95  3.000
 J1I  N09   C17  N     119.24  3.000
 J1I  N08   C17  N     117.81  3.000
 J1I  C19   C18  N10   117.73  3.000
 J1I  C19   C18  N09   124.32  3.000
 J1I  N10   C18  N09   117.88  3.000
 J1I  C20   C19  C18   119.28  3.000
 J1I  C20   C19  N11   120.06  3.000
 J1I  C18   C19  N11   120.34  3.000
 J1I  C19   C20  N08   112.81  3.000
 J1I  C19   C20  O07   127.75  3.000
 J1I  N08   C20  O07   119.44  3.000
 J1I  C24   C21  C22   113.81  3.000
 J1I  C24   C21  N10   106.38  3.000
 J1I  C22   C21  N10   106.66  3.000
 J1I  C24   C21  C     110.68  3.000
 J1I  C22   C21  C     109.60  3.000
 J1I  N10   C21  C     109.52  3.000
 J1I  C23   C22  C21   120.11  3.000
 J1I  C23   C22  N11   116.16  3.000
 J1I  C21   C22  N11   123.49  3.000
 J1I  C22   C23  N07   114.24  3.000
 J1I  C22   C23  O     122.21  3.000
 J1I  N07   C23  O     123.55  3.000
 J1I  H242  C24  H241  107.97  3.000
 J1I  H242  C24  H243  107.74  3.000
 J1I  H241  C24  H243  108.80  3.000
 J1I  H242  C24  C21   109.21  3.000
 J1I  H241  C24  C21   111.31  3.000
 J1I  H243  C24  C21   111.69  3.000
 J1I  C11   S    C10    99.61  3.000
 J1I  N03   C02  C03   105.10  3.000
 J1I  N03   C02  N02   128.48  3.000
 J1I  C03   C02  N02   126.41  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
 J1I  CONST_01  C03   C04  N01  C01     0.00   0.0  0
 J1I  CONST_02  C03   C02  N02  C01     0.00   0.0  0
 J1I  CONST_03  N03   C02  N02  C01   180.00   0.0  0
 J1I  CONST_04  C02   N02  C01  N01     0.00   0.0  0
 J1I  CONST_05  N04   C03  C04  N01   180.00   0.0  0
 J1I  CONST_06  C02   C03  C04  N01     0.00   0.0  0
 J1I  CONST_07  C04   N01  C01  N02     0.00   0.0  0
 J1I  CONST_08  C04   C03  C02  N02     0.00   0.0  0
 J1I  CONST_09  N04   C03  C02  N02   180.00   0.0  0
 J1I  CONST_10  C05   N03  C02  N02   180.00   0.0  0
 J1I  CONST_11  N03   C05  N04  C03     0.00   0.0  0
 J1I  CONST_12  C05   N03  C02  C03     0.00   0.0  0
 J1I  CONST_13  C04   C03  C02  N03   180.00   0.0  0
 J1I  CONST_14  N04   C03  C02  N03     0.00   0.0  0
 J1I  CONST_15  C05   N04  C03  C04   180.00   0.0  0
 J1I  CONST_16  C02   N03  C05  N04     0.00   0.0  0
 J1I  CONST_17  C02   C03  N04  C05     0.00   0.0  0
 J1I  CONST_18  C08   N03  C02  N02     0.00   0.0  0
 J1I  CONST_19  C08   N03  C02  C03   180.00   0.0  0
 J1I  CONST_20  C08   N03  C05  N04   180.00   0.0  0
 J1I  CONST_21  C18   N09  C17  N08     0.00   0.0  0
 J1I  CONST_22  C20   N08  C17  N09     0.00   0.0  0
 J1I  CONST_23  C21   N10  C18  N09   180.00   0.0  0
 J1I  CONST_24  C17   N09  C18  N10   180.00   0.0  0
 J1I  CONST_25  C19   C20  N08  C17     0.00   0.0  0
 J1I  CONST_26  C19   C18  N09  C17     0.00   0.0  0
 J1I  CONST_28  N05   C04  N01  C01   180.00   0.0  0
 J1I  CONST_29  N05   C04  C03  N04     0.00   0.0  0
 J1I  CONST_30  C02   C03  C04  N05   180.00   0.0  0
 J1I  CONST_31  C20   N08  C17  N     180.00   0.0  0
 J1I  CONST_32  C18   N09  C17  N     180.00   0.0  0
 J1I  CONST_33  C17   N08  C20  O07   180.00   0.0  0
 J1I  CONST_34  H051  C05  N04  C03   180.00   0.0  0
 J1I  CONST_35  H02   C01  N01  C04   180.00   0.0  0
 J1I  CONST_36  H01   N08  C17  N09   180.00   0.0  0
 J1I  CONST_37  H103  N10  C18  N09     0.00   0.0  0
 J1I  CONST_38  H053  N05  C04  N01     0.00   0.0  0
 J1I  CONST_39  H052  N05  C04  N01   180.00   0.0  0
 J1I  CONST_40  HN2   N    C17  N08     0.00   0.0  0
 J1I  CONST_41  HN3   N    C17  N08   180.00   0.0  0
 J1I  CONST_42  C22   C23  N07  C14   180.00   0.0  0
 J1I  CONST_43  H072  N07  C23  C22     0.00   0.0  0
 J1I  CONST_44  C14   N07  C23  O       0.00   0.0  0
 J1I  Var_01    N11   C22  C21  N10   -21.51  30.0  1
 J1I  Var_02    C22   C21  N10  C18    27.97  30.0  1
 J1I  Var_03    C21   C22  N11  C19     4.75  30.0  1
 J1I  Var_04    HC3   C    C21  N10    58.93  30.0  3
 J1I  Var_05    H243  C24  C21  N10   170.45  30.0  3
 J1I  Var_06    C12   N06  C15  P01   117.00  30.0  2
 J1I  Var_07    N06   C15  P01  OP3  -178.63  30.0  3
 J1I  Var_08    S     C11  C12  N06   168.21  30.0  1
 J1I  Var_09    N07   C14  C13  N06  -175.56  30.0  3
 J1I  Var_10    C12   C11  S    C10   168.07  30.0  1
 J1I  Var_11    C14   C13  N06  C12  -160.69  30.0  3
 J1I  Var_12    C23   N07  C14  C13  -157.75  30.0  1
 J1I  Var_13    H102  C10  S    C11    47.57  30.0  1

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
 J1I  chir_01  C06  O03  C07  C09  negativ
 J1I  chir_02  C07  O02  C08  C06  negativ
 J1I  chir_03  C08  O01  N03  C07  negativ
 J1I  chir_04  C09  O01  C06  C10  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
 J1I  plan-1  C01   0.020
 J1I  plan-1  N01   0.020
 J1I  plan-1  N02   0.020
 J1I  plan-1  C03   0.020
 J1I  plan-1  N03   0.020
 J1I  plan-1  C04   0.020
 J1I  plan-1  N04   0.020
 J1I  plan-1  C05   0.020
 J1I  plan-1  N05   0.020
 J1I  plan-1  C08   0.020
 J1I  plan-1  C02   0.020
 J1I  plan-1  H051  0.020
 J1I  plan-1  H02   0.020
 J1I  plan-2  O     0.020
 J1I  plan-2  N07   0.020
 J1I  plan-2  C14   0.020
 J1I  plan-2  C22   0.020
 J1I  plan-2  C23   0.020
 J1I  plan-2  H072  0.020
 J1I  plan-3  C04   0.020
 J1I  plan-3  N05   0.020
 J1I  plan-3  H053  0.020
 J1I  plan-3  H052  0.020
 J1I  plan-4  N     0.020
 J1I  plan-4  O07   0.020
 J1I  plan-4  N08   0.020
 J1I  plan-4  N09   0.020
 J1I  plan-4  N10   0.020
 J1I  plan-4  N11   0.020
 J1I  plan-4  C17   0.020
 J1I  plan-4  C18   0.020
 J1I  plan-4  C19   0.020
 J1I  plan-4  C20   0.020
 J1I  plan-4  C21   0.020
 J1I  plan-4  HN2   0.020
 J1I  plan-4  HN3   0.020
 J1I  plan-4  H01   0.020
 J1I  plan-4  H103  0.020

