# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:36:01 2022
#   Inital geometry file: a 198 line input string
#   Ligand name: 5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)NC2=C(N=C1C(=O)NCC(=O)N(CC(=O)NC[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
 J1F  J1F  5'-{[N-(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carbonyl)glycyl-N-(phosphonomethyl)glycyl]amino}-5'-deoxyadenosine  ligand  78  48  .  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_J1F
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
 J1F  C01  C  CH2    0  -0.611  -0.5016   3.0406   2.2876
 J1F  C1   C  CH1    0  -0.008   3.8196  -1.7519   1.6864
 J1F  C10  C  CH2    0  -0.316   3.6136  -0.4527   2.4542
 J1F  C11  C  C      0   0.548   1.4802   0.5457   1.7827
 J1F  C12  C  CH2    0  -0.466   0.8451   1.5739   0.8581
 J1F  C13  C  C      0   0.520  -1.5386   1.3214   0.8338
 J1F  C14  C  CH2    0  -0.400  -2.8834   1.8018   1.3509
 J1F  C15  C  C      0   0.532  -5.2252   1.3692   0.8740
 J1F  C16  C  CR6    0   0.712  -8.0834  -3.2964  -2.2227
 J1F  C17  C  CR6    0   0.496  -5.9600  -2.9109  -1.0985
 J1F  C18  C  CR6    0   0.090  -6.1765   0.4346   0.1873
 J1F  C19  C  CR6    0   0.030  -7.6569   0.7914   0.0892
 J1F  C2   C  CH1    0  -0.031   4.7584  -2.7159   2.4017
 J1F  C20  C  CH3    0  -0.657  -7.9146   2.2350  -0.3407
 J1F  C21  C  CH3    0  -0.628  -8.3476   0.4922   1.4239
 J1F  C22  C  CR66   0   0.527  -7.7743  -1.2918  -1.2284
 J1F  C23  C  CR66   0  -0.110  -6.4894  -1.6271  -0.7866
 J1F  C3   C  CH1    0  -0.049   6.1084  -2.3112   1.8041
 J1F  C4   C  CH1    0   0.215   5.7102  -2.0339   0.3562
 J1F  C5   C  CR15   0   0.113   6.8423   0.1834  -0.0265
 J1F  C6   C  CR56   0  -0.011   7.9864  -0.2249  -1.7520
 J1F  C7   C  CR6    0   0.458   8.8217  -0.2490  -2.8837
 J1F  C8   C  CR16   0   0.046   8.2137  -2.4500  -3.1640
 J1F  C9   C  CR56   0   0.492   7.3241  -1.4044  -1.4517
 J1F  N02  N  NH1    0  -0.630   2.8228   0.5057   1.7246
 J1F  N1   N  NR5    0  -0.540   6.5912  -1.1277  -0.3324
 J1F  N10  N  NR16   0  -0.719  -6.8601  -3.7096  -1.8143
 J1F  N11  N  N      0  -0.380  -5.6992  -0.6903  -0.1815
 J1F  N12  N  NR16   0  -0.647  -8.2183  -0.0617  -0.9623
 J1F  N2   N  N      0  -0.448   7.6685   0.7566  -0.8483
 J1F  N3   N  NH2    0  -0.816   9.5299   0.8098  -3.2817
 J1F  N4   N  N      0  -0.474   8.9108  -1.3929  -3.5715
 J1F  N5   N  N      0  -0.456   7.4021  -2.5489  -2.1255
 J1F  N6   N  NT     0  -0.419  -0.4625   1.9531   1.3135
 J1F  N7   N  NH1    0  -0.644  -3.9333   1.0882   0.6818
 J1F  N8   N  N      0  -0.525  -8.5614  -2.1017  -1.9513
 J1F  O01  O  O      0  -0.486   0.8173  -0.1822   2.5033
 J1F  OP2  O  OP    -1  -0.877  -1.7682   4.8034   0.6650
 J1F  OP3  O  OP    -1  -0.895  -0.4898   5.6798   2.7231
 J1F  OP1  O  O      0  -0.883   0.8015   4.7894   0.6808
 J1F  O1   O  O2     0  -0.493   4.4249  -1.4809   0.4161
 J1F  O2   O  OH1    0  -0.667   4.4216  -4.0288   2.0365
 J1F  O3   O  OH1    0  -0.653   7.0957  -3.2959   1.8419
 J1F  O4   O  O      0  -0.495  -5.6124   2.3005   1.5729
 J1F  O6   O  O      0  -0.520  -1.4774   0.4117   0.0084
 J1F  P01  P  P      0   1.176  -0.4885   4.7446   1.5105
 J1F  H23  H  HCH2   0   0.232  -1.3702   2.9240   2.9369
 J1F  H05  H  HCH2   0   0.228   0.3657   2.9193   2.9431
 J1F  H06  H  HCH1   0   0.266   2.8458  -2.2188   1.5125
 J1F  H26  H  HCH2   0   0.267   3.1199  -0.6798   3.3992
 J1F  H17  H  HCH2   0   0.258   4.5703   0.0119   2.7027
 J1F  H27  H  HCH2   0   0.286   1.4518   2.4778   0.7859
 J1F  H18  H  HCH2   0   0.288   0.7916   1.1432  -0.1434
 J1F  H20  H  HCH2   0   0.258  -2.9389   1.6504   2.4355
 J1F  H28  H  HCH2   0   0.285  -2.9524   2.8794   1.1754
 J1F  H07  H  HCH1   0   0.254   4.7341  -2.5770   3.4906
 J1F  H29  H  HCH3   0   0.240  -7.3296   2.4975  -1.2227
 J1F  H31  H  HCH3   0   0.234  -8.9714   2.3542  -0.5902
 J1F  H21  H  HCH3   0   0.253  -7.6827   2.9372   0.4530
 J1F  H22  H  HCH3   0   0.243  -7.9418   1.1177   2.2175
 J1F  H30  H  HCH3   0   0.236  -9.4184   0.6913   1.3449
 J1F  H04  H  HCH3   0   0.235  -8.2162  -0.5530   1.7090
 J1F  H11  H  HCH1   0   0.249   6.4454  -1.3815   2.2818
 J1F  H14  H  HCH1   0   0.261   5.7235  -2.9640  -0.2224
 J1F  H02  H  HCR5   0   0.293   6.3818   0.6700   0.8205
 J1F  H03  H  HCR6   0   0.253   8.3300  -3.3447  -3.7661
 J1F  H08  H  HNH1   0   0.404   3.2981   1.1324   1.0957
 J1F  H01  H  HNR6   0   0.421  -6.5461  -4.6424  -2.0473
 J1F  H19  H  HNR6   0   0.393  -9.1503   0.1629  -1.2804
 J1F  H12  H  HNH2   0   0.411   9.4073   1.7052  -2.8424
 J1F  H24  H  HNH2   0   0.403  10.0413   0.7748  -4.1467
 J1F  H15  H  HNH1   0   0.393  -3.6872   0.2697   0.1441
 J1F  H16  H  HNH2   0   0.420  -8.5147  -5.0781  -3.1526
 J1F  H25  H  HNH2   0   0.419  -9.7411  -3.8693  -3.2264
 J1F  H10  H  HOH1   0   0.450   5.1802  -4.5942   2.2234
 J1F  H13  H  HOH1   0   0.470   7.5299  -3.2713   2.7007
 J1F  N9   N  NH2    0  -0.821  -8.8234  -4.1488  -2.9259
 J1F  O5   O  O      0  -0.484  -4.8581  -3.3552  -0.8118

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
 J1F  C20  C19  single    1.528  0.020  1.528
 J1F  N9   C16  single    1.330  0.020  1.330
 J1F  N8   C16  double    1.315  0.020  1.315
 J1F  N8   C22  single    1.341  0.020  1.341
 J1F  C16  N10  single    1.354  0.020  1.354
 J1F  N12  C22  single    1.335  0.020  1.335
 J1F  N12  C19  single    1.466  0.020  1.466
 J1F  C22  C23  double    1.400  0.020  1.400
 J1F  N10  C17  single    1.400  0.020  1.400
 J1F  C19  C18  single    1.526  0.020  1.526
 J1F  C19  C21  single    1.532  0.020  1.532
 J1F  C23  C17  single    1.423  0.020  1.423
 J1F  C23  N11  single    1.367  0.020  1.367
 J1F  O01  C11  double    1.220  0.020  1.220
 J1F  C17  O5   double    1.222  0.020  1.222
 J1F  N11  C18  double    1.276  0.020  1.276
 J1F  O4   C15  double    1.227  0.020  1.227
 J1F  C18  C15  single    1.500  0.020  1.500
 J1F  C15  N7   single    1.336  0.020  1.336
 J1F  C11  C12  single    1.522  0.020  1.522
 J1F  C11  N02  single    1.345  0.020  1.345
 J1F  C12  N6   single    1.436  0.020  1.436
 J1F  O2   C2   single    1.404  0.020  1.404
 J1F  N7   C14  single    1.435  0.020  1.435
 J1F  OP1  P01  deloc     1.534  0.020  1.534
 J1F  C14  C13  single    1.519  0.020  1.519
 J1F  C10  N02  single    1.441  0.020  1.441
 J1F  C10  C1   single    1.523  0.020  1.523
 J1F  C1   C2   single    1.524  0.020  1.524
 J1F  C1   O1   single    1.433  0.020  1.433
 J1F  C2   C3   single    1.531  0.020  1.531
 J1F  N6   C13  single    1.337  0.020  1.337
 J1F  N6   C01  single    1.461  0.020  1.461
 J1F  C13  O6   double    1.230  0.020  1.230
 J1F  P01  C01  single    1.873  0.020  1.873
 J1F  P01  OP2  deloc     1.535  0.020  1.535
 J1F  P01  OP3  deloc     1.531  0.020  1.531
 J1F  O3   C3   single    1.395  0.020  1.395
 J1F  C3   C4   single    1.527  0.020  1.527
 J1F  O1   C4   single    1.400  0.020  1.400
 J1F  C4   N1   single    1.439  0.020  1.439
 J1F  N1   C5   aromatic  1.370  0.020  1.370
 J1F  N1   C9   aromatic  1.366  0.020  1.366
 J1F  C5   N2   aromatic  1.299  0.020  1.299
 J1F  C9   N5   aromatic  1.330  0.020  1.330
 J1F  C9   C6   aromatic  1.386  0.020  1.386
 J1F  N5   C8   aromatic  1.322  0.020  1.322
 J1F  N2   C6   aromatic  1.372  0.020  1.372
 J1F  C6   C7   aromatic  1.407  0.020  1.407
 J1F  C8   N4   aromatic  1.330  0.020  1.330
 J1F  C7   N4   aromatic  1.338  0.020  1.338
 J1F  C7   N3   single    1.335  0.020  1.335
 J1F  C01  H23  single    0.970  0.020  1.090
 J1F  C01  H05  single    0.970  0.020  1.090
 J1F  C1   H06  single    0.970  0.020  1.090
 J1F  C10  H26  single    0.970  0.020  1.090
 J1F  C10  H17  single    0.970  0.020  1.090
 J1F  C12  H27  single    0.970  0.020  1.090
 J1F  C12  H18  single    0.970  0.020  1.090
 J1F  C14  H20  single    0.970  0.020  1.090
 J1F  C14  H28  single    0.970  0.020  1.090
 J1F  C2   H07  single    0.970  0.020  1.090
 J1F  C20  H29  single    0.970  0.020  1.090
 J1F  C20  H31  single    0.970  0.020  1.090
 J1F  C20  H21  single    0.970  0.020  1.090
 J1F  C21  H22  single    0.970  0.020  1.090
 J1F  C21  H30  single    0.970  0.020  1.090
 J1F  C21  H04  single    0.970  0.020  1.090
 J1F  C3   H11  single    0.970  0.020  1.090
 J1F  C4   H14  single    0.970  0.020  1.090
 J1F  C5   H02  single    0.930  0.020  1.080
 J1F  C8   H03  single    0.930  0.020  1.080
 J1F  N02  H08  single    0.860  0.020  1.020
 J1F  N10  H01  single    0.860  0.020  1.020
 J1F  N12  H19  single    0.890  0.020  1.040
 J1F  N3   H12  single    0.860  0.020  1.020
 J1F  N3   H24  single    0.860  0.020  1.020
 J1F  N7   H15  single    0.860  0.020  1.020
 J1F  N9   H16  single    0.860  0.020  1.020
 J1F  N9   H25  single    0.860  0.020  1.020
 J1F  O2   H10  single    0.850  0.020  0.980
 J1F  O3   H13  single    0.850  0.020  0.980

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
 J1F  H05  C01  H23  105.24  3.000
 J1F  H05  C01  P01  110.12  3.000
 J1F  H23  C01  P01  110.48  3.000
 J1F  H05  C01  N6   107.21  3.000
 J1F  H23  C01  N6   109.80  3.000
 J1F  P01  C01  N6   113.61  3.000
 J1F  H06  C1   O1   108.41  3.000
 J1F  H06  C1   C2   110.67  3.000
 J1F  O1   C1   C2   105.99  3.000
 J1F  H06  C1   C10  108.89  3.000
 J1F  O1   C1   C10  110.04  3.000
 J1F  C2   C1   C10  112.72  3.000
 J1F  H17  C10  H26  106.74  3.000
 J1F  H17  C10  N02  108.24  3.000
 J1F  H26  C10  N02  109.20  3.000
 J1F  H17  C10  C1   111.05  3.000
 J1F  H26  C10  C1   108.70  3.000
 J1F  N02  C10  C1   112.73  3.000
 J1F  O01  C11  N02  123.39  3.000
 J1F  N02  C11  C12  114.25  3.000
 J1F  O01  C11  C12  122.36  3.000
 J1F  H18  C12  H27  107.06  3.000
 J1F  H18  C12  N6   110.53  3.000
 J1F  H27  C12  N6   107.98  3.000
 J1F  H18  C12  C11  108.14  3.000
 J1F  H27  C12  C11  111.59  3.000
 J1F  N6   C12  C11  111.47  3.000
 J1F  O6   C13  N6   123.39  3.000
 J1F  O6   C13  C14  120.43  3.000
 J1F  N6   C13  C14  116.18  3.000
 J1F  H28  C14  H20  106.95  3.000
 J1F  H28  C14  N7   111.65  3.000
 J1F  H20  C14  N7   110.83  3.000
 J1F  H28  C14  C13  108.23  3.000
 J1F  H20  C14  C13  109.75  3.000
 J1F  N7   C14  C13  109.38  3.000
 J1F  O4   C15  N7   123.15  3.000
 J1F  N7   C15  C18  114.60  3.000
 J1F  O4   C15  C18  122.24  3.000
 J1F  N9   C16  N8   119.29  3.000
 J1F  N8   C16  N10  122.91  3.000
 J1F  N9   C16  N10  117.81  3.000
 J1F  O5   C17  N10  119.48  3.000
 J1F  O5   C17  C23  127.72  3.000
 J1F  N10  C17  C23  112.80  3.000
 J1F  N11  C18  C19  123.38  3.000
 J1F  N11  C18  C15  116.37  3.000
 J1F  C19  C18  C15  119.94  3.000
 J1F  N12  C19  C21  109.79  3.000
 J1F  C21  C19  C20  110.70  3.000
 J1F  N12  C19  C20  106.46  3.000
 J1F  C21  C19  C18  109.61  3.000
 J1F  N12  C19  C18  106.36  3.000
 J1F  C20  C19  C18  113.74  3.000
 J1F  H07  C2   O2   111.78  3.000
 J1F  H07  C2   C3   111.92  3.000
 J1F  O2   C2   C3   110.93  3.000
 J1F  H07  C2   C1   111.83  3.000
 J1F  C3   C2   C1   101.12  3.000
 J1F  O2   C2   C1   108.77  3.000
 J1F  H21  C20  H31  107.66  3.000
 J1F  H21  C20  H29  108.74  3.000
 J1F  H31  C20  H29  107.94  3.000
 J1F  H21  C20  C19  111.69  3.000
 J1F  H31  C20  C19  109.30  3.000
 J1F  H29  C20  C19  111.38  3.000
 J1F  H04  C21  H30  108.16  3.000
 J1F  H04  C21  H22  108.35  3.000
 J1F  H30  C21  H22  108.26  3.000
 J1F  H04  C21  C19  111.12  3.000
 J1F  H30  C21  C19  110.08  3.000
 J1F  H22  C21  C19  110.77  3.000
 J1F  N8   C22  N12  117.96  3.000
 J1F  N12  C22  C23  117.60  3.000
 J1F  N8   C22  C23  124.36  3.000
 J1F  N11  C23  C22  120.42  3.000
 J1F  N11  C23  C17  120.02  3.000
 J1F  C22  C23  C17  119.24  3.000
 J1F  H11  C3   O3   111.64  3.000
 J1F  H11  C3   C4   109.80  3.000
 J1F  O3   C3   C4   109.78  3.000
 J1F  H11  C3   C2   108.94  3.000
 J1F  C4   C3   C2   100.84  3.000
 J1F  O3   C3   C2   115.28  3.000
 J1F  H14  C4   O1   111.65  3.000
 J1F  H14  C4   N1   105.93  3.000
 J1F  O1   C4   N1   109.48  3.000
 J1F  H14  C4   C3   110.09  3.000
 J1F  N1   C4   C3   114.10  3.000
 J1F  O1   C4   C3   105.69  3.000
 J1F  H02  C5   N2   124.66  3.000
 J1F  H02  C5   N1   121.90  3.000
 J1F  N2   C5   N1   113.44  3.000
 J1F  N2   C6   C9   110.83  3.000
 J1F  N2   C6   C7   132.84  3.000
 J1F  C9   C6   C7   116.34  3.000
 J1F  N4   C7   N3   119.32  3.000
 J1F  N3   C7   C6   122.78  3.000
 J1F  N4   C7   C6   117.89  3.000
 J1F  H03  C8   N5   116.12  3.000
 J1F  H03  C8   N4   115.42  3.000
 J1F  N5   C8   N4   128.46  3.000
 J1F  N5   C9   N1   128.36  3.000
 J1F  N5   C9   C6   126.47  3.000
 J1F  N1   C9   C6   105.17  3.000
 J1F  H08  N02  C11  118.67  3.000
 J1F  H08  N02  C10  118.11  3.000
 J1F  C11  N02  C10  123.09  3.000
 J1F  C9   N1   C5   106.18  3.000
 J1F  C9   N1   C4   126.36  3.000
 J1F  C5   N1   C4   127.45  3.000
 J1F  H01  N10  C17  116.38  3.000
 J1F  H01  N10  C16  119.49  3.000
 J1F  C17  N10  C16  124.11  3.000
 J1F  C23  N11  C18  121.05  3.000
 J1F  H19  N12  C22  116.68  3.000
 J1F  H19  N12  C19  116.74  3.000
 J1F  C22  N12  C19  123.51  3.000
 J1F  C6   N2   C5   104.39  3.000
 J1F  H24  N3   H12  117.98  3.000
 J1F  H24  N3   C7   119.93  3.000
 J1F  H12  N3   C7   120.79  3.000
 J1F  C8   N4   C7   119.15  3.000
 J1F  C9   N5   C8   111.69  3.000
 J1F  C13  N6   C12  119.64  3.000
 J1F  C13  N6   C01  124.73  3.000
 J1F  C12  N6   C01  115.63  3.000
 J1F  H15  N7   C15  118.87  3.000
 J1F  H15  N7   C14  118.23  3.000
 J1F  C15  N7   C14  122.40  3.000
 J1F  C22  N8   C16  116.52  3.000
 J1F  C4   O1   C1   110.54  3.000
 J1F  H10  O2   C2   108.01  3.000
 J1F  H13  O3   C3   108.99  3.000
 J1F  OP1  P01  OP3  114.27  3.000
 J1F  OP3  P01  OP2  114.33  3.000
 J1F  OP1  P01  OP2  113.70  3.000
 J1F  OP3  P01  C01  103.12  3.000
 J1F  OP2  P01  C01  104.93  3.000
 J1F  OP1  P01  C01  104.88  3.000
 J1F  H25  N9   H16  118.04  3.000
 J1F  H25  N9   C16  119.19  3.000
 J1F  H16  N9   C16  122.75  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
 J1F  CONST_01  N5   C9   N1   C5    180.00   0.0  0
 J1F  CONST_02  C6   C9   N1   C5      0.00   0.0  0
 J1F  CONST_03  C9   C6   N2   C5      0.00   0.0  0
 J1F  CONST_04  C7   C6   N2   C5    180.00   0.0  0
 J1F  CONST_05  C8   N5   C9   C6      0.00   0.0  0
 J1F  CONST_06  N1   C5   N2   C6      0.00   0.0  0
 J1F  CONST_07  C8   N4   C7   C6      0.00   0.0  0
 J1F  CONST_08  N1   C9   C6   C7    180.00   0.0  0
 J1F  CONST_09  N5   C9   C6   C7      0.00   0.0  0
 J1F  CONST_10  N5   C8   N4   C7      0.00   0.0  0
 J1F  CONST_11  N1   C9   N5   C8    180.00   0.0  0
 J1F  CONST_12  N2   C5   N1   C9      0.00   0.0  0
 J1F  CONST_13  N4   C8   N5   C9      0.00   0.0  0
 J1F  CONST_14  N4   C7   C6   C9      0.00   0.0  0
 J1F  CONST_15  N2   C6   C9   N1      0.00   0.0  0
 J1F  CONST_16  N5   C9   C6   N2    180.00   0.0  0
 J1F  CONST_17  N4   C7   C6   N2    180.00   0.0  0
 J1F  CONST_18  N2   C5   N1   C4    180.00   0.0  0
 J1F  CONST_19  N5   C9   N1   C4      0.00   0.0  0
 J1F  CONST_20  C6   C9   N1   C4    180.00   0.0  0
 J1F  CONST_21  N12  C22  N8   C16   180.00   0.0  0
 J1F  CONST_22  C23  C22  N8   C16     0.00   0.0  0
 J1F  CONST_23  C23  C17  N10  C16     0.00   0.0  0
 J1F  CONST_24  N8   C16  N10  C17     0.00   0.0  0
 J1F  CONST_27  N10  C16  N8   C22     0.00   0.0  0
 J1F  CONST_28  N3   C7   N4   C8    180.00   0.0  0
 J1F  CONST_29  N3   C7   C6   C9    180.00   0.0  0
 J1F  CONST_30  N3   C7   C6   N2      0.00   0.0  0
 J1F  CONST_31  O5   C17  N10  C16   180.00   0.0  0
 J1F  CONST_32  N9   C16  N10  C17   180.00   0.0  0
 J1F  CONST_33  N9   C16  N8   C22   180.00   0.0  0
 J1F  CONST_34  H02  C5   N1   C4      0.00   0.0  0
 J1F  CONST_35  H03  C8   N4   C7    180.00   0.0  0
 J1F  CONST_36  H19  N12  C22  C23   180.00   0.0  0
 J1F  CONST_37  H01  N10  C17  C23   180.00   0.0  0
 J1F  CONST_38  H12  N3   C7   C6      0.00   0.0  0
 J1F  CONST_39  H24  N3   C7   C6    180.00   0.0  0
 J1F  CONST_40  H16  N9   C16  N10     0.00   0.0  0
 J1F  CONST_41  H25  N9   C16  N10   180.00   0.0  0
 J1F  CONST_42  C18  C15  N7   C14   180.00   0.0  0
 J1F  CONST_43  H15  N7   C15  C18     0.00   0.0  0
 J1F  CONST_44  C14  C13  N6   C01     0.00   0.0  0
 J1F  CONST_45  O6   C13  N6   C01   180.00   0.0  0
 J1F  CONST_46  O01  C11  N02  C10     0.00   0.0  0
 J1F  CONST_47  C12  C11  N02  C10   180.00   0.0  0
 J1F  CONST_48  C14  C13  N6   C12   180.00   0.0  0
 J1F  CONST_49  O6   C13  N6   C12     0.00   0.0  0
 J1F  CONST_50  O4   C15  N7   C14     0.00   0.0  0
 J1F  CONST_51  H08  N02  C11  C12     0.00   0.0  0
 J1F  Var_01    C22  N12  C19  C18    31.67  30.0  1
 J1F  Var_02    C22  C23  N11  C18    11.32  30.0  1
 J1F  Var_03    N12  C19  C18  N11   -24.00  30.0  1
 J1F  Var_04    O4   C15  C18  C19    13.34  30.0  2
 J1F  Var_05    H29  C20  C19  C18    49.03  30.0  3
 J1F  Var_06    H22  C21  C19  C18    63.49  30.0  3
 J1F  Var_07    C11  N02  C10  C1     87.87  30.0  3
 J1F  Var_08    C11  C12  N6   C01    86.64  30.0  1
 J1F  Var_09    P01  C01  N6   C12    85.07  30.0  3
 J1F  Var_10    C15  N7   C14  C13  -175.41  30.0  1
 J1F  Var_11    N6   C12  C11  N02  -156.96  30.0  3
 J1F  Var_12    N7   C14  C13  N6    176.33  30.0  2
 J1F  Var_13    OP1  P01  C01  N6    -58.38  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J1F  chir_01  C1  C10  C2  O1  positiv
 J1F  chir_02  C2  O2   C3  C1  negativ
 J1F  chir_03  C3  O3   C4  C2  negativ
 J1F  chir_04  C4  O1   N1  C3  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
 J1F  plan-1  C16  0.020
 J1F  plan-1  C17  0.020
 J1F  plan-1  C19  0.020
 J1F  plan-1  C22  0.020
 J1F  plan-1  C23  0.020
 J1F  plan-1  N10  0.020
 J1F  plan-1  N11  0.020
 J1F  plan-1  N12  0.020
 J1F  plan-1  N8   0.020
 J1F  plan-1  H01  0.020
 J1F  plan-1  H19  0.020
 J1F  plan-1  H16  0.020
 J1F  plan-1  H25  0.020
 J1F  plan-1  N9   0.020
 J1F  plan-1  O5   0.020
 J1F  plan-2  C4   0.020
 J1F  plan-2  C5   0.020
 J1F  plan-2  C6   0.020
 J1F  plan-2  C7   0.020
 J1F  plan-2  C8   0.020
 J1F  plan-2  C9   0.020
 J1F  plan-2  N1   0.020
 J1F  plan-2  N2   0.020
 J1F  plan-2  N3   0.020
 J1F  plan-2  N4   0.020
 J1F  plan-2  N5   0.020
 J1F  plan-2  H02  0.020
 J1F  plan-2  H03  0.020
 J1F  plan-3  C10  0.020
 J1F  plan-3  C11  0.020
 J1F  plan-3  C12  0.020
 J1F  plan-3  N02  0.020
 J1F  plan-3  O01  0.020
 J1F  plan-3  H08  0.020
 J1F  plan-4  C01  0.020
 J1F  plan-4  C12  0.020
 J1F  plan-4  C13  0.020
 J1F  plan-4  C14  0.020
 J1F  plan-4  N6   0.020
 J1F  plan-4  O6   0.020
 J1F  plan-5  C14  0.020
 J1F  plan-5  C15  0.020
 J1F  plan-5  C18  0.020
 J1F  plan-5  N7   0.020
 J1F  plan-5  O4   0.020
 J1F  plan-5  H15  0.020
 J1F  plan-6  C7   0.020
 J1F  plan-6  N3   0.020
 J1F  plan-6  H12  0.020
 J1F  plan-6  H24  0.020

