# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 30 09:51:30 2022
#   Inital geometry file: a 247 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)N[C@@H](CCC(O)=O)C(O)=O
#
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
 1C4  1C4  "(2S)-2-({(3S,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-20-yl}amino)pentanedioic acid (non-preferred name)"  ligand  106  61  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1C4
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
 1C4  N1A  N  N     0  -0.472   -9.5068  30.1843  -18.2801
 1C4  C2A  C  CR16  0   0.044  -10.3428  29.7238  -19.2036
 1C4  N3A  N  N     0  -0.457  -10.7794  28.4871  -19.3729
 1C4  C4A  C  CR56  0   0.490  -10.2771  27.6624  -18.4585
 1C4  C5A  C  CR56  0  -0.001   -9.4029  27.9909  -17.4346
 1C4  C6A  C  CR6   0   0.460   -9.0084  29.3423  -17.3640
 1C4  N6A  N  NH2   0  -0.853   -8.1696  29.8152  -16.4447
 1C4  N7A  N  N     0  -0.462   -9.1047  26.8813  -16.6812
 1C4  C8A  C  CR15  0   0.104   -9.7702  25.9143  -17.2380
 1C4  N9A  N  NR5   0  -0.547  -10.5024  26.3206  -18.3214
 1C4  C1B  C  CH1   0   0.208  -11.2944  25.5061  -19.1991
 1C4  C2B  C  CH1   0   0.011  -10.4725  24.5344  -20.0495
 1C4  O2B  O  OH1   0  -0.673   -9.9028  25.1416  -21.1753
 1C4  C3B  C  CH1   0  -0.111  -11.5317  23.4946  -20.3979
 1C4  O3B  O  O2    0  -0.598  -12.3756  24.0004  -21.4250
 1C4  P3B  P  P     0   1.444  -12.1820  23.6339  -22.9854
 1C4  O7A  O  OH1   0  -0.737  -12.4295  22.0621  -23.1190
 1C4  O8A  O  O     0  -0.685  -13.0512  24.4962  -23.8042
 1C4  O9A  O  OH1   0  -0.766  -10.6197  23.6610  -23.2515
 1C4  C4B  C  CH1   0  -0.015  -12.3309  23.4342  -19.0934
 1C4  O4B  O  O2    0  -0.484  -12.1509  24.6933  -18.4467
 1C4  C5B  C  CH2   0  -0.182  -11.8465  22.3160  -18.1916
 1C4  O5B  O  O2    0  -0.585  -12.5491  22.3652  -16.9490
 1C4  P1A  P  P     0   1.480  -13.6211  21.2802  -16.5038
 1C4  O1A  O  OH1   0  -0.710  -14.9772  22.0989  -16.6084
 1C4  O2A  O  O     0  -0.677  -13.5725  19.9594  -17.1482
 1C4  O3A  O  O2    0  -0.692  -13.3916  21.2648  -14.8988
 1C4  P2A  P  P     0   1.464  -12.0436  20.7425  -14.1446
 1C4  O4A  O  O     0  -0.679  -11.0062  20.3233  -15.1015
 1C4  O5A  O  OH1   0  -0.705  -12.5715  19.6650  -13.1089
 1C4  O6A  O  O2    0  -0.575  -11.7420  21.9112  -13.1297
 1C4  CBP  C  CT    0  -0.167  -10.4425  23.9605  -12.8827
 1C4  CCP  C  CH2   0  -0.153  -11.6741  23.3004  -13.4976
 1C4  CDP  C  CH3   0  -0.644  -10.4666  23.7802  -11.3632
 1C4  CEP  C  CH3   0  -0.677  -10.5492  25.4514  -13.2081
 1C4  CAP  C  CH1   0  -0.018   -9.1647  23.3368  -13.4958
 1C4  OAP  O  OH1   0  -0.662   -9.2498  23.4281  -14.8980
 1C4  C9P  C  C     0   0.503   -7.8918  23.9931  -12.9527
 1C4  O9P  O  O     0  -0.488   -7.4286  23.6572  -11.8710
 1C4  N8P  N  NH1   0  -0.620   -7.3330  24.9296  -13.7334
 1C4  C7P  C  CH2   0  -0.306   -6.1360  25.6453  -13.3550
 1C4  C6P  C  CH2   0  -0.574   -6.4088  26.8333  -12.4378
 1C4  C5P  C  C     0   0.582   -7.1903  27.9219  -13.1385
 1C4  O5P  O  O     0  -0.503   -6.8844  28.2802  -14.2728
 1C4  N4P  N  NH1   0  -0.624   -8.1932  28.4744  -12.4435
 1C4  C3P  C  CH2   0  -0.281   -9.0592  29.5069  -12.9723
 1C4  C2P  C  CH2   0  -0.595  -10.1700  28.9155  -13.8324
 1C4  S1P  S  S2    0   0.010  -11.1614  30.1891  -14.6697
 1C4  CA   C  CH1   0  -0.200  -12.9488  32.7990  -11.1643
 1C4  C    C  C     0   0.551  -14.1751  32.5822  -10.2854
 1C4  OXT  O  OH1   0  -0.589  -14.0547  33.2252   -9.1324
 1C4  O    O  O     0  -0.419  -15.1267  31.9150  -10.5904
 1C4  CB   C  CH2   0  -0.468  -12.7705  34.2776  -11.5252
 1C4  CG   C  CH2   0  -0.556  -11.4798  34.4916  -12.3115
 1C4  CD   C  C     0   0.537  -11.1618  35.9265  -12.6338
 1C4  OE1  O  OH1   0  -0.589  -12.2424  36.6348  -12.9451
 1C4  OE2  O  O     0  -0.439  -10.0486  36.3885  -12.6420
 1C4  C7   C  C     0   0.573  -12.6307  30.7203  -12.4102
 1C4  C8   C  CH2   0  -0.702  -12.7389  30.0811  -13.7743
 1C4  O7   O  O     0  -0.478  -12.1639  30.1259  -11.4510
 1C4  N2   N  NH1   0  -0.619  -13.0338  32.0024  -12.3547
 1C4  H1   H  HCR6  0   0.249  -10.7096  30.4605  -19.9107
 1C4  H2   H  HNH2  0   0.395   -7.9318  30.7925  -16.4580
 1C4  H3   H  HNH2  0   0.437   -7.7549  29.2307  -15.7264
 1C4  H4   H  HCR5  0   0.305   -9.7805  24.8912  -16.8933
 1C4  H5   H  HCH1  0   0.270  -11.8434  26.1984  -19.8474
 1C4  H6   H  HCH1  0   0.286   -9.7094  24.0512  -19.4273
 1C4  H7   H  HOH1  0   0.490   -9.0150  25.4545  -20.9669
 1C4  H8   H  HCH1  0   0.313  -11.1063  22.5225  -20.6644
 1C4  H9   H  HOH1  0   0.497  -13.3558  21.8232  -23.2590
 1C4  H10  H  HOH1  0   0.500  -10.1421  24.2797  -22.6501
 1C4  H11  H  HCH1  0   0.286  -13.3938  23.2888  -19.3091
 1C4  H12  H  HCH2  0   0.262  -11.9896  21.3557  -18.6909
 1C4  H13  H  HCH2  0   0.265  -10.7858  22.4222  -17.9584
 1C4  H14  H  HOH1  0   0.506  -15.7791  21.5578  -16.5685
 1C4  H15  H  HOH1  0   0.507  -12.4864  18.7500  -13.4122
 1C4  H16  H  HCH2  0   0.257  -11.6799  23.4249  -14.5805
 1C4  H17  H  HCH2  0   0.257  -12.5719  23.7776  -13.0994
 1C4  H18  H  HCH3  0   0.236  -10.2908  22.7482  -11.0596
 1C4  H19  H  HCH3  0   0.239   -9.7155  24.4007  -10.8781
 1C4  H20  H  HCH3  0   0.231  -11.4394  24.0833  -10.9718
 1C4  H21  H  HCH3  0   0.243   -9.7408  26.0160  -12.7437
 1C4  H22  H  HCH3  0   0.246  -10.5236  25.6512  -14.2797
 1C4  H23  H  HCH3  0   0.241  -11.4849  25.8584  -12.8203
 1C4  H24  H  HCH1  0   0.256   -9.1129  22.2880  -13.1764
 1C4  H25  H  HOH1  0   0.464   -8.6426  22.7926  -15.2907
 1C4  H26  H  HNH1  0   0.402   -7.7788  25.1650  -14.6068
 1C4  H27  H  HCH2  0   0.260   -5.4514  24.9605  -12.8557
 1C4  H28  H  HCH2  0   0.259   -5.6427  25.9810  -14.2656
 1C4  H29  H  HCH2  0   0.263   -6.9087  26.4999  -11.5275
 1C4  H30  H  HCH2  0   0.281   -5.4499  27.2623  -12.1316
 1C4  H31  H  HNH1  0   0.408   -8.4183  28.0934  -11.5385
 1C4  H32  H  HCH2  0   0.248   -8.4664  30.2162  -13.5497
 1C4  H33  H  HCH2  0   0.264   -9.4849  30.0527  -12.1325
 1C4  H34  H  HCH2  0   0.288  -10.8373  28.3007  -13.2303
 1C4  H35  H  HCH2  0   0.286   -9.7482  28.2727  -14.6031
 1C4  H36  H  HCH1  0   0.299  -12.0765  32.4719  -10.5903
 1C4  H37  H  HOH1  0   0.484  -14.8430  33.0885   -8.5848
 1C4  H39  H  HCH2  0   0.261  -13.6375  34.6170  -12.0967
 1C4  H40  H  HCH2  0   0.285  -11.5196  33.9523  -13.2638
 1C4  H41  H  HCH2  0   0.273  -10.6308  34.0804  -11.7636
 1C4  H42  H  HOH1  0   0.480  -11.9886  37.5442  -13.1654
 1C4  H43  H  HCH2  0   0.304  -13.4741  30.5791  -14.4080
 1C4  H44  H  HCH2  0   0.306  -13.0328  29.0364  -13.6768
 1C4  H45  H  HNH1  0   0.410  -13.4888  32.4066  -13.1589
 1C4  H38  H  HCH2  0   0.274  -12.7442  34.8641  -10.6068

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
 1C4  O8A  P3B  double    1.473  0.020  1.473
 1C4  P3B  O7A  single    1.597  0.020  1.597
 1C4  P3B  O9A  single    1.585  0.020  1.585
 1C4  P3B  O3B  single    1.615  0.020  1.615
 1C4  O3B  C3B  single    1.422  0.020  1.422
 1C4  O2B  C2B  single    1.400  0.020  1.400
 1C4  C2A  N3A  aromatic  1.322  0.020  1.322
 1C4  C2A  N1A  aromatic  1.328  0.020  1.328
 1C4  C3B  C2B  single    1.525  0.020  1.525
 1C4  C3B  C4B  single    1.531  0.020  1.531
 1C4  N3A  C4A  aromatic  1.330  0.020  1.330
 1C4  C2B  C1B  single    1.531  0.020  1.531
 1C4  C1B  O4B  single    1.400  0.020  1.400
 1C4  C1B  N9A  single    1.436  0.020  1.436
 1C4  C4B  O4B  single    1.427  0.020  1.427
 1C4  C4B  C5B  single    1.516  0.020  1.516
 1C4  N1A  C6A  aromatic  1.340  0.020  1.340
 1C4  C4A  N9A  aromatic  1.368  0.020  1.368
 1C4  C4A  C5A  aromatic  1.386  0.020  1.386
 1C4  N9A  C8A  aromatic  1.369  0.020  1.369
 1C4  C6A  C5A  aromatic  1.410  0.020  1.410
 1C4  C6A  N6A  single    1.331  0.020  1.331
 1C4  C5B  O5B  single    1.428  0.020  1.428
 1C4  C5A  N7A  aromatic  1.374  0.020  1.374
 1C4  C8A  N7A  aromatic  1.299  0.020  1.299
 1C4  O5B  P1A  single    1.589  0.020  1.589
 1C4  O2A  P1A  double    1.470  0.020  1.470
 1C4  O1A  P1A  single    1.587  0.020  1.587
 1C4  P1A  O3A  single    1.621  0.020  1.621
 1C4  O4A  P2A  double    1.472  0.020  1.472
 1C4  O3A  P2A  single    1.631  0.020  1.631
 1C4  CEP  CBP  single    1.530  0.020  1.530
 1C4  P2A  O6A  single    1.577  0.020  1.577
 1C4  P2A  O5A  single    1.585  0.020  1.585
 1C4  CCP  O6A  single    1.439  0.020  1.439
 1C4  CCP  CBP  single    1.527  0.020  1.527
 1C4  OAP  CAP  single    1.408  0.020  1.408
 1C4  CBP  CAP  single    1.548  0.020  1.548
 1C4  CBP  CDP  single    1.530  0.020  1.530
 1C4  CAP  C9P  single    1.532  0.020  1.532
 1C4  N8P  C9P  single    1.341  0.020  1.341
 1C4  N8P  C7P  single    1.445  0.020  1.445
 1C4  O5P  C5P  double    1.228  0.020  1.228
 1C4  C9P  O9P  double    1.224  0.020  1.224
 1C4  S1P  C2P  single    1.818  0.020  1.818
 1C4  S1P  C8   single    1.817  0.020  1.817
 1C4  C7P  C6P  single    1.525  0.020  1.525
 1C4  C5P  N4P  single    1.339  0.020  1.339
 1C4  C5P  C6P  single    1.512  0.020  1.512
 1C4  C2P  C3P  single    1.524  0.020  1.524
 1C4  C3P  N4P  single    1.448  0.020  1.448
 1C4  C8   C7   single    1.510  0.020  1.510
 1C4  OE2  CD   double    1.205  0.020  1.205
 1C4  CG   CD   single    1.505  0.020  1.505
 1C4  CG   CB   single    1.526  0.020  1.526
 1C4  CD   OE1  single    1.329  0.020  1.329
 1C4  C7   N2   single    1.345  0.020  1.345
 1C4  C7   O7   double    1.221  0.020  1.221
 1C4  N2   CA   single    1.435  0.020  1.435
 1C4  CB   CA   single    1.532  0.020  1.532
 1C4  CA   C    single    1.524  0.020  1.524
 1C4  C    O    double    1.201  0.020  1.201
 1C4  C    OXT  single    1.326  0.020  1.326
 1C4  C2A  H1   single    0.930  0.020  1.080
 1C4  N6A  H2   single    0.860  0.020  1.020
 1C4  N6A  H3   single    0.860  0.020  1.020
 1C4  C8A  H4   single    0.930  0.020  1.080
 1C4  C1B  H5   single    0.970  0.020  1.090
 1C4  C2B  H6   single    0.970  0.020  1.090
 1C4  O2B  H7   single    0.850  0.020  0.980
 1C4  C3B  H8   single    0.970  0.020  1.090
 1C4  O7A  H9   single    0.850  0.020  0.980
 1C4  O9A  H10  single    0.850  0.020  0.980
 1C4  C4B  H11  single    0.970  0.020  1.090
 1C4  C5B  H12  single    0.970  0.020  1.090
 1C4  C5B  H13  single    0.970  0.020  1.090
 1C4  O1A  H14  single    0.850  0.020  0.980
 1C4  O5A  H15  single    0.850  0.020  0.980
 1C4  CCP  H16  single    0.970  0.020  1.090
 1C4  CCP  H17  single    0.970  0.020  1.090
 1C4  CDP  H18  single    0.970  0.020  1.090
 1C4  CDP  H19  single    0.970  0.020  1.090
 1C4  CDP  H20  single    0.970  0.020  1.090
 1C4  CEP  H21  single    0.970  0.020  1.090
 1C4  CEP  H22  single    0.970  0.020  1.090
 1C4  CEP  H23  single    0.970  0.020  1.090
 1C4  CAP  H24  single    0.970  0.020  1.090
 1C4  OAP  H25  single    0.850  0.020  0.980
 1C4  N8P  H26  single    0.860  0.020  1.020
 1C4  C7P  H27  single    0.970  0.020  1.090
 1C4  C7P  H28  single    0.970  0.020  1.090
 1C4  C6P  H29  single    0.970  0.020  1.090
 1C4  C6P  H30  single    0.970  0.020  1.090
 1C4  N4P  H31  single    0.860  0.020  1.020
 1C4  C3P  H32  single    0.970  0.020  1.090
 1C4  C3P  H33  single    0.970  0.020  1.090
 1C4  C2P  H34  single    0.970  0.020  1.090
 1C4  C2P  H35  single    0.970  0.020  1.090
 1C4  CA   H36  single    0.970  0.020  1.090
 1C4  OXT  H37  single    0.850  0.020  0.980
 1C4  CB   H38  single    0.970  0.020  1.090
 1C4  CB   H39  single    0.970  0.020  1.090
 1C4  CG   H40  single    0.970  0.020  1.090
 1C4  CG   H41  single    0.970  0.020  1.090
 1C4  OE1  H42  single    0.850  0.020  0.980
 1C4  C8   H43  single    0.970  0.020  1.090
 1C4  C8   H44  single    0.970  0.020  1.090
 1C4  N2   H45  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
 1C4  C6A  N1A  C2A  119.44  3.000
 1C4  H1   C2A  N3A  116.10  3.000
 1C4  H1   C2A  N1A  115.50  3.000
 1C4  N3A  C2A  N1A  128.40  3.000
 1C4  C4A  N3A  C2A  111.54  3.000
 1C4  N9A  C4A  C5A  105.22  3.000
 1C4  C5A  C4A  N3A  126.82  3.000
 1C4  N9A  C4A  N3A  127.96  3.000
 1C4  N7A  C5A  C6A  133.32  3.000
 1C4  N7A  C5A  C4A  110.53  3.000
 1C4  C6A  C5A  C4A  116.15  3.000
 1C4  N6A  C6A  C5A  123.46  3.000
 1C4  N6A  C6A  N1A  118.90  3.000
 1C4  C5A  C6A  N1A  117.64  3.000
 1C4  H3   N6A  H2   118.19  3.000
 1C4  H3   N6A  C6A  122.81  3.000
 1C4  H2   N6A  C6A  119.00  3.000
 1C4  C8A  N7A  C5A  104.77  3.000
 1C4  H4   C8A  N9A  121.91  3.000
 1C4  H4   C8A  N7A  124.99  3.000
 1C4  N9A  C8A  N7A  113.08  3.000
 1C4  C1B  N9A  C8A  127.62  3.000
 1C4  C8A  N9A  C4A  106.40  3.000
 1C4  C1B  N9A  C4A  125.89  3.000
 1C4  H5   C1B  O4B  112.22  3.000
 1C4  H5   C1B  C2B  109.96  3.000
 1C4  O4B  C1B  C2B  104.98  3.000
 1C4  H5   C1B  N9A  106.24  3.000
 1C4  O4B  C1B  N9A  109.77  3.000
 1C4  C2B  C1B  N9A  113.80  3.000
 1C4  H6   C2B  C3B  108.22  3.000
 1C4  H6   C2B  O2B  111.35  3.000
 1C4  C3B  C2B  O2B  113.25  3.000
 1C4  H6   C2B  C1B  109.76  3.000
 1C4  C3B  C2B  C1B  100.77  3.000
 1C4  O2B  C2B  C1B  112.94  3.000
 1C4  H7   O2B  C2B  109.98  3.000
 1C4  H8   C3B  C4B  112.05  3.000
 1C4  H8   C3B  O3B  111.76  3.000
 1C4  C4B  C3B  O3B  108.64  3.000
 1C4  H8   C3B  C2B  113.05  3.000
 1C4  C4B  C3B  C2B  101.23  3.000
 1C4  O3B  C3B  C2B  109.56  3.000
 1C4  P3B  O3B  C3B  123.10  3.000
 1C4  O9A  P3B  O8A  118.58  3.000
 1C4  O9A  P3B  O7A   98.95  3.000
 1C4  O8A  P3B  O7A  116.00  3.000
 1C4  O9A  P3B  O3B  106.05  3.000
 1C4  O7A  P3B  O3B  106.60  3.000
 1C4  O8A  P3B  O3B  109.49  3.000
 1C4  H9   O7A  P3B  113.82  3.000
 1C4  H10  O9A  P3B  112.69  3.000
 1C4  H11  C4B  C5B  109.24  3.000
 1C4  H11  C4B  O4B  109.22  3.000
 1C4  C5B  C4B  O4B  109.94  3.000
 1C4  H11  C4B  C3B  110.14  3.000
 1C4  C5B  C4B  C3B  111.66  3.000
 1C4  O4B  C4B  C3B  106.59  3.000
 1C4  C4B  O4B  C1B  110.23  3.000
 1C4  H13  C5B  H12  108.11  3.000
 1C4  H13  C5B  O5B  106.79  3.000
 1C4  H12  C5B  O5B  111.33  3.000
 1C4  H13  C5B  C4B  111.46  3.000
 1C4  H12  C5B  C4B  109.56  3.000
 1C4  O5B  C5B  C4B  109.57  3.000
 1C4  P1A  O5B  C5B  123.51  3.000
 1C4  O3A  P1A  O2A  114.87  3.000
 1C4  O3A  P1A  O1A  101.01  3.000
 1C4  O2A  P1A  O1A  117.55  3.000
 1C4  O3A  P1A  O5B  100.86  3.000
 1C4  O1A  P1A  O5B  101.87  3.000
 1C4  O2A  P1A  O5B  117.93  3.000
 1C4  H14  O1A  P1A  114.62  3.000
 1C4  P2A  O3A  P1A  125.30  3.000
 1C4  O6A  P2A  O5A   98.45  3.000
 1C4  O5A  P2A  O4A  117.76  3.000
 1C4  O6A  P2A  O4A  119.64  3.000
 1C4  O5A  P2A  O3A  104.16  3.000
 1C4  O6A  P2A  O3A  102.61  3.000
 1C4  O4A  P2A  O3A  111.91  3.000
 1C4  H15  O5A  P2A  114.12  3.000
 1C4  CCP  O6A  P2A  124.07  3.000
 1C4  CAP  CBP  CEP  111.46  3.000
 1C4  CAP  CBP  CDP  111.02  3.000
 1C4  CEP  CBP  CDP  108.96  3.000
 1C4  CDP  CBP  CCP  109.65  3.000
 1C4  CAP  CBP  CCP  109.40  3.000
 1C4  CEP  CBP  CCP  106.22  3.000
 1C4  H17  CCP  H16  107.94  3.000
 1C4  H17  CCP  CBP  109.12  3.000
 1C4  H16  CCP  CBP  110.79  3.000
 1C4  H17  CCP  O6A  106.86  3.000
 1C4  H16  CCP  O6A  111.34  3.000
 1C4  CBP  CCP  O6A  110.65  3.000
 1C4  H20  CDP  H19  107.27  3.000
 1C4  H20  CDP  H18  107.86  3.000
 1C4  H19  CDP  H18  107.72  3.000
 1C4  H20  CDP  CBP  109.72  3.000
 1C4  H19  CDP  CBP  111.38  3.000
 1C4  H18  CDP  CBP  112.68  3.000
 1C4  H23  CEP  H22  107.52  3.000
 1C4  H23  CEP  H21  106.93  3.000
 1C4  H22  CEP  H21  107.85  3.000
 1C4  H23  CEP  CBP  110.34  3.000
 1C4  H22  CEP  CBP  112.71  3.000
 1C4  H21  CEP  CBP  111.25  3.000
 1C4  H24  CAP  C9P  105.49  3.000
 1C4  H24  CAP  OAP  110.77  3.000
 1C4  C9P  CAP  OAP  112.07  3.000
 1C4  H24  CAP  CBP  107.97  3.000
 1C4  C9P  CAP  CBP  111.89  3.000
 1C4  OAP  CAP  CBP  108.57  3.000
 1C4  H25  OAP  CAP  108.99  3.000
 1C4  N8P  C9P  O9P  123.26  3.000
 1C4  O9P  C9P  CAP  120.69  3.000
 1C4  N8P  C9P  CAP  116.04  3.000
 1C4  H26  N8P  C7P  118.51  3.000
 1C4  H26  N8P  C9P  118.88  3.000
 1C4  C7P  N8P  C9P  122.58  3.000
 1C4  H28  C7P  H27  107.00  3.000
 1C4  H28  C7P  C6P  110.11  3.000
 1C4  H27  C7P  C6P  109.05  3.000
 1C4  H28  C7P  N8P  108.00  3.000
 1C4  H27  C7P  N8P  109.22  3.000
 1C4  C6P  C7P  N8P  113.27  3.000
 1C4  H30  C6P  H29  106.73  3.000
 1C4  H30  C6P  C5P  107.48  3.000
 1C4  H29  C6P  C5P  111.71  3.000
 1C4  H30  C6P  C7P  108.48  3.000
 1C4  H29  C6P  C7P  110.23  3.000
 1C4  C5P  C6P  C7P  111.99  3.000
 1C4  N4P  C5P  O5P  123.05  3.000
 1C4  N4P  C5P  C6P  116.33  3.000
 1C4  O5P  C5P  C6P  120.61  3.000
 1C4  H31  N4P  C3P  117.66  3.000
 1C4  H31  N4P  C5P  118.52  3.000
 1C4  C3P  N4P  C5P  123.54  3.000
 1C4  H33  C3P  H32  107.17  3.000
 1C4  H33  C3P  C2P  110.18  3.000
 1C4  H32  C3P  C2P  110.48  3.000
 1C4  H33  C3P  N4P  108.05  3.000
 1C4  H32  C3P  N4P  109.41  3.000
 1C4  C2P  C3P  N4P  111.43  3.000
 1C4  H35  C2P  H34  107.19  3.000
 1C4  H35  C2P  S1P  107.39  3.000
 1C4  H34  C2P  S1P  108.42  3.000
 1C4  H35  C2P  C3P  110.26  3.000
 1C4  H34  C2P  C3P  110.71  3.000
 1C4  S1P  C2P  C3P  112.67  3.000
 1C4  C8   S1P  C2P  101.82  3.000
 1C4  H36  CA   N2   108.45  3.000
 1C4  H36  CA   CB   108.61  3.000
 1C4  N2   CA   CB   110.31  3.000
 1C4  H36  CA   C    107.24  3.000
 1C4  CB   CA   C    111.51  3.000
 1C4  N2   CA   C    110.59  3.000
 1C4  O    C    OXT  124.20  3.000
 1C4  OXT  C    CA   111.06  3.000
 1C4  O    C    CA   124.74  3.000
 1C4  H37  OXT  C    110.42  3.000
 1C4  H39  CB   H38  107.03  3.000
 1C4  H39  CB   CG   110.98  3.000
 1C4  H38  CB   CG   109.77  3.000
 1C4  H39  CB   CA   109.30  3.000
 1C4  H38  CB   CA   108.87  3.000
 1C4  CG   CB   CA   110.79  3.000
 1C4  H41  CG   H40  106.23  3.000
 1C4  H41  CG   CD   107.61  3.000
 1C4  H40  CG   CD   106.92  3.000
 1C4  H41  CG   CB   110.27  3.000
 1C4  H40  CG   CB   110.38  3.000
 1C4  CD   CG   CB   115.01  3.000
 1C4  OE2  CD   OE1  123.03  3.000
 1C4  OE1  CD   CG   112.74  3.000
 1C4  OE2  CD   CG   124.21  3.000
 1C4  H42  OE1  CD   109.90  3.000
 1C4  N2   C7   O7   123.10  3.000
 1C4  O7   C7   C8   122.06  3.000
 1C4  N2   C7   C8   114.78  3.000
 1C4  H44  C8   H43  107.93  3.000
 1C4  H44  C8   C7   110.14  3.000
 1C4  H43  C8   C7   112.32  3.000
 1C4  H44  C8   S1P  109.59  3.000
 1C4  H43  C8   S1P  105.76  3.000
 1C4  C7   C8   S1P  110.96  3.000
 1C4  H45  N2   C7   118.97  3.000
 1C4  H45  N2   CA   117.76  3.000
 1C4  C7   N2   CA   123.06  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
 1C4  CONST_01  C4A  N3A  C2A  N1A     0.00   0.0  0
 1C4  CONST_02  C4A  C5A  C6A  N1A     0.00   0.0  0
 1C4  CONST_03  N7A  C5A  C6A  N1A   180.00   0.0  0
 1C4  CONST_04  N9A  C4A  N3A  C2A   180.00   0.0  0
 1C4  CONST_05  C5A  C4A  N3A  C2A     0.00   0.0  0
 1C4  CONST_06  C5A  C6A  N1A  C2A     0.00   0.0  0
 1C4  CONST_07  C6A  N1A  C2A  N3A     0.00   0.0  0
 1C4  CONST_08  C8A  N9A  C4A  N3A   180.00   0.0  0
 1C4  CONST_09  C6A  C5A  C4A  N3A     0.00   0.0  0
 1C4  CONST_10  N7A  C5A  C4A  N3A   180.00   0.0  0
 1C4  CONST_11  N7A  C8A  N9A  C4A     0.00   0.0  0
 1C4  CONST_12  C8A  N7A  C5A  C4A     0.00   0.0  0
 1C4  CONST_13  C8A  N9A  C4A  C5A     0.00   0.0  0
 1C4  CONST_14  N9A  C8A  N7A  C5A     0.00   0.0  0
 1C4  CONST_15  N9A  C4A  C5A  C6A   180.00   0.0  0
 1C4  CONST_16  C8A  N7A  C5A  C6A   180.00   0.0  0
 1C4  CONST_17  N9A  C4A  C5A  N7A     0.00   0.0  0
 1C4  CONST_18  C1B  N9A  C4A  N3A     0.00   0.0  0
 1C4  CONST_19  C1B  N9A  C4A  C5A   180.00   0.0  0
 1C4  CONST_20  C1B  N9A  C8A  N7A   180.00   0.0  0
 1C4  CONST_21  N6A  C6A  N1A  C2A   180.00   0.0  0
 1C4  CONST_22  N6A  C6A  C5A  C4A   180.00   0.0  0
 1C4  CONST_23  N7A  C5A  C6A  N6A     0.00   0.0  0
 1C4  CONST_24  H1   C2A  N3A  C4A   180.00   0.0  0
 1C4  CONST_25  H4   C8A  N9A  C4A   180.00   0.0  0
 1C4  CONST_26  H4   C8A  N7A  C5A   180.00   0.0  0
 1C4  CONST_27  H1   C2A  N1A  C6A   180.00   0.0  0
 1C4  CONST_28  H4   C8A  N9A  C1B     0.00   0.0  0
 1C4  CONST_29  H2   N6A  C6A  N1A     0.00   0.0  0
 1C4  CONST_30  H3   N6A  C6A  N1A   180.00   0.0  0
 1C4  CONST_31  H2   N6A  C6A  C5A   180.00   0.0  0
 1C4  CONST_32  H3   N6A  C6A  C5A     0.00   0.0  0
 1C4  CONST_33  C7P  N8P  C9P  CAP   180.00   0.0  0
 1C4  CONST_34  C7P  N8P  C9P  O9P     0.00   0.0  0
 1C4  CONST_35  C3P  N4P  C5P  C6P   180.00   0.0  0
 1C4  CONST_36  C3P  N4P  C5P  O5P     0.00   0.0  0
 1C4  CONST_37  C8   C7   N2   CA    180.00   0.0  0
 1C4  CONST_38  O7   C7   N2   CA      0.00   0.0  0
 1C4  CONST_39  H26  N8P  C9P  CAP     0.00   0.0  0
 1C4  CONST_40  H26  N8P  C9P  O9P   180.00   0.0  0
 1C4  CONST_41  H31  N4P  C5P  C6P     0.00   0.0  0
 1C4  CONST_42  H31  N4P  C5P  O5P   180.00   0.0  0
 1C4  CONST_43  H45  N2   C7   C8      0.00   0.0  0
 1C4  CONST_44  H45  N2   C7   O7    180.00   0.0  0
 1C4  CONST_45  H37  OXT  C    CA    180.00   0.0  0
 1C4  CONST_46  H37  OXT  C    O       0.00   0.0  0
 1C4  CONST_47  H42  OE1  CD   CG    180.00   0.0  0
 1C4  CONST_48  H42  OE1  CD   OE2     0.00   0.0  0
 1C4  Var_01    O8A  P3B  O3B  C3B  -169.93  30.0  2
 1C4  Var_02    O7A  P3B  O3B  C3B    63.86  30.0  2
 1C4  Var_03    O9A  P3B  O3B  C3B   -40.89  30.0  2
 1C4  Var_04    P1A  O5B  C5B  C4B   110.09  30.0  3
 1C4  Var_05    O2A  P1A  O5B  C5B    21.17  30.0  3
 1C4  Var_06    O1A  P1A  O5B  C5B  -109.11  30.0  3
 1C4  Var_07    O3A  P1A  O5B  C5B   147.06  30.0  3
 1C4  Var_08    P2A  O3A  P1A  O5B   -66.60  30.0  3
 1C4  Var_09    O4A  P2A  O3A  P1A     2.29  30.0  3
 1C4  Var_10    O6A  P2A  O3A  P1A   131.80  30.0  3
 1C4  Var_11    O5A  P2A  O3A  P1A  -125.97  30.0  3
 1C4  Var_12    P2A  O3A  P1A  O1A  -171.12  30.0  3
 1C4  Var_13    P2A  O3A  P1A  O2A    61.32  30.0  3
 1C4  Var_14    CCP  O6A  P2A  O3A   -50.81  30.0  3
 1C4  Var_15    CBP  CCP  O6A  P2A  -133.78  30.0  2
 1C4  Var_16    CCP  O6A  P2A  O4A    73.75  30.0  3
 1C4  Var_17    CCP  O6A  P2A  O5A  -157.47  30.0  3
 1C4  Var_18    CEP  CBP  CCP  O6A  -174.06  30.0  3
 1C4  Var_19    CAP  CBP  CCP  O6A    65.51  30.0  3
 1C4  Var_20    CDP  CBP  CCP  O6A   -56.46  30.0  3
 1C4  Var_21    C6P  C7P  N8P  C9P   -83.07  30.0  3
 1C4  Var_22    C5P  C6P  C7P  N8P   -66.42  30.0  3
 1C4  Var_23    O5P  C5P  C6P  C7P   -45.10  30.0  2
 1C4  Var_24    N4P  C5P  C6P  C7P   136.32  30.0  2
 1C4  Var_25    C2P  C3P  N4P  C5P    81.92  30.0  2
 1C4  Var_26    S1P  C2P  C3P  N4P  -173.35  30.0  1
 1C4  Var_27    C8   S1P  C2P  C3P  -109.31  30.0  1
 1C4  Var_28    C7   C8   S1P  C2P    75.31  30.0  3
 1C4  Var_29    N2   C7   C8   S1P    95.00  30.0  3
 1C4  Var_30    O7   C7   C8   S1P   -82.32  30.0  3
 1C4  Var_31    CD   CG   CB   CA   -175.97  30.0  2
 1C4  Var_32    OE2  CD   CG   CB    143.26  30.0  3
 1C4  Var_33    OE1  CD   CG   CB    -38.34  30.0  3
 1C4  Var_34    H12  C5B  O5B  P1A   -11.26  30.0  1
 1C4  Var_35    H13  C5B  O5B  P1A  -129.05  30.0  1
 1C4  Var_36    H16  CCP  O6A  P2A   -10.10  30.0  2
 1C4  Var_37    H17  CCP  O6A  P2A   107.54  30.0  2
 1C4  Var_38    H21  CEP  CBP  CCP   175.97  30.0  3
 1C4  Var_39    H22  CEP  CBP  CCP   -62.75  30.0  3
 1C4  Var_40    H23  CEP  CBP  CCP    57.45  30.0  3
 1C4  Var_41    H18  CDP  CBP  CCP    70.04  30.0  3
 1C4  Var_42    H19  CDP  CBP  CCP  -168.78  30.0  3
 1C4  Var_43    H20  CDP  CBP  CCP   -50.16  30.0  3
 1C4  Var_44    H21  CEP  CBP  CDP    57.92  30.0  3
 1C4  Var_45    H22  CEP  CBP  CDP   179.19  30.0  3
 1C4  Var_46    H23  CEP  CBP  CDP   -60.60  30.0  3
 1C4  Var_47    H16  CCP  CBP  CDP   179.54  30.0  2
 1C4  Var_48    H17  CCP  CBP  CDP    60.83  30.0  2
 1C4  Var_49    H16  CCP  CBP  CEP    61.94  30.0  2
 1C4  Var_50    H17  CCP  CBP  CEP   -56.77  30.0  2
 1C4  Var_51    H18  CDP  CBP  CEP  -174.09  30.0  3
 1C4  Var_52    H19  CDP  CBP  CEP   -52.91  30.0  3
 1C4  Var_53    H20  CDP  CBP  CEP    65.72  30.0  3
 1C4  Var_54    H21  CEP  CBP  CAP   -64.95  30.0  3
 1C4  Var_55    H22  CEP  CBP  CAP    56.33  30.0  3
 1C4  Var_56    H23  CEP  CBP  CAP   176.54  30.0  3
 1C4  Var_57    H16  CCP  CBP  CAP   -58.48  30.0  2
 1C4  Var_58    H17  CCP  CBP  CAP  -177.19  30.0  2
 1C4  Var_59    H18  CDP  CBP  CAP   -50.96  30.0  3
 1C4  Var_60    H19  CDP  CBP  CAP    70.22  30.0  3
 1C4  Var_61    H20  CDP  CBP  CAP  -171.16  30.0  3
 1C4  Var_62    H27  C7P  N8P  C9P    38.67  30.0  3
 1C4  Var_63    H28  C7P  N8P  C9P   154.71  30.0  3
 1C4  Var_64    H29  C6P  C7P  N8P    58.61  30.0  3
 1C4  Var_65    H30  C6P  C7P  N8P   175.13  30.0  3
 1C4  Var_66    H26  N8P  C7P  C6P    95.07  30.0  2
 1C4  Var_67    H32  C3P  N4P  C5P   -40.54  30.0  2
 1C4  Var_68    H33  C3P  N4P  C5P  -156.90  30.0  2
 1C4  Var_69    H27  C7P  C6P  C5P   171.74  30.0  2
 1C4  Var_70    H28  C7P  C6P  C5P    54.62  30.0  2
 1C4  Var_71    H29  C6P  C5P  O5P  -169.30  30.0  3
 1C4  Var_72    H30  C6P  C5P  O5P    73.94  30.0  3
 1C4  Var_73    H29  C6P  C5P  N4P    12.12  30.0  3
 1C4  Var_74    H30  C6P  C5P  N4P  -104.64  30.0  3
 1C4  Var_75    H34  C2P  C3P  N4P    65.06  30.0  1
 1C4  Var_76    H35  C2P  C3P  N4P   -53.39  30.0  1
 1C4  Var_77    H43  C8   S1P  C2P  -162.64  30.0  3
 1C4  Var_78    H44  C8   S1P  C2P   -46.53  30.0  3
 1C4  Var_79    H31  N4P  C3P  C2P   -91.93  30.0  3
 1C4  Var_80    H32  C3P  C2P  S1P   -51.50  30.0  3
 1C4  Var_81    H33  C3P  C2P  S1P    66.73  30.0  3
 1C4  Var_82    H40  CG   CB   CA     62.98  30.0  2
 1C4  Var_83    H41  CG   CB   CA    -54.08  30.0  2
 1C4  Var_84    H38  CB   CG   CD    -55.69  30.0  3
 1C4  Var_85    H39  CB   CG   CD     62.41  30.0  3
 1C4  Var_86    H40  CG   CD   OE1    84.58  30.0  3
 1C4  Var_87    H41  CG   CD   OE1  -161.65  30.0  3
 1C4  Var_88    H40  CG   CD   OE2   -93.82  30.0  3
 1C4  Var_89    H41  CG   CD   OE2    19.95  30.0  3
 1C4  Var_90    H34  C2P  S1P  C8     13.58  30.0  3
 1C4  Var_91    H35  C2P  S1P  C8    129.08  30.0  3
 1C4  Var_92    H43  C8   C7   O7    159.54  30.0  1
 1C4  Var_93    H44  C8   C7   O7     39.20  30.0  1
 1C4  Var_94    H43  C8   C7   N2    -23.14  30.0  1
 1C4  Var_95    H44  C8   C7   N2   -143.48  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
 1C4  chir_01  C1B  C2B  O4B  N9A  negativ
 1C4  chir_02  C2B  O2B  C3B  C1B  positiv
 1C4  chir_03  C3B  O3B  C4B  C2B  positiv
 1C4  chir_04  C4B  O4B  C3B  C5B  negativ
 1C4  chir_07  CAP  OAP  CBP  C9P  positiv
 1C4  chir_08  CA   N2   CB   C    negativ
 1C4  chir_09  P1A  O2A  O1A  O3A  both
 1C4  chir_10  P2A  O3A  O6A  O5A  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
 1C4  plan-1  CA   0.020
 1C4  plan-1  C    0.020
 1C4  plan-1  OXT  0.020
 1C4  plan-1  O    0.020
 1C4  plan-1  H37  0.020
 1C4  plan-2  CG   0.020
 1C4  plan-2  CD   0.020
 1C4  plan-2  OE1  0.020
 1C4  plan-2  OE2  0.020
 1C4  plan-2  H42  0.020
 1C4  plan-3  N1A  0.020
 1C4  plan-3  C2A  0.020
 1C4  plan-3  N3A  0.020
 1C4  plan-3  C4A  0.020
 1C4  plan-3  C5A  0.020
 1C4  plan-3  C6A  0.020
 1C4  plan-3  N6A  0.020
 1C4  plan-3  N7A  0.020
 1C4  plan-3  C8A  0.020
 1C4  plan-3  N9A  0.020
 1C4  plan-3  C1B  0.020
 1C4  plan-3  H1   0.020
 1C4  plan-3  H4   0.020
 1C4  plan-4  C6P  0.020
 1C4  plan-4  C5P  0.020
 1C4  plan-4  O5P  0.020
 1C4  plan-4  N4P  0.020
 1C4  plan-4  C3P  0.020
 1C4  plan-4  H31  0.020
 1C4  plan-5  CA   0.020
 1C4  plan-5  C7   0.020
 1C4  plan-5  C8   0.020
 1C4  plan-5  O7   0.020
 1C4  plan-5  N2   0.020
 1C4  plan-5  H45  0.020
 1C4  plan-6  C6A  0.020
 1C4  plan-6  N6A  0.020
 1C4  plan-6  H2   0.020
 1C4  plan-6  H3   0.020
 1C4  plan-7  CAP  0.020
 1C4  plan-7  C9P  0.020
 1C4  plan-7  O9P  0.020
 1C4  plan-7  N8P  0.020
 1C4  plan-7  C7P  0.020
 1C4  plan-7  H26  0.020

