# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 07:16:01 2022
#   Inital geometry file: a 157 line input string
#   Ligand name: [9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]c1ncnc2n(cnc12)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5[C@@H](F)[C@@H](O[C@@H]5CO[P@](S)(=O)O[C@H]4[C@H]3F)n6cnc7c([NH3+])ncnc67
#
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
 R4T  R4T  "9-[(1~{R},3~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanylidene)-3,12-bis(sulfanyl)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine"
  ligand  68  44  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_R4T
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
 R4T  C1    C  CR56  0   0.522  -17.3895  20.7627   -8.0147
 R4T  C2    C  CR56  0   0.128  -17.3722  19.9322   -6.8868
 R4T  C3    C  CR6   0   0.382  -17.6274  18.6071   -7.1625
 R4T  C4    C  CR15  0   0.155  -17.1853  21.8874   -6.1573
 R4T  C5    C  CH1   0  -0.108  -19.5177  22.8269   -9.3250
 R4T  C6    C  CH1   0   0.149  -18.0640  23.2074   -9.5727
 R4T  N1    N  N     0  -0.422  -17.5082  20.3454   -9.2595
 R4T  N2    N  NR5   0  -0.545  -17.2915  22.0310   -7.5184
 R4T  N3    N  N     0  -0.426  -17.2216  20.6591   -5.7424
 R4T  O1    O  O2    0  -0.473  -18.6204  23.9445   -7.4572
 R4T  C7    C  CH1   0   0.109  -17.5679  23.3314   -8.1367
 R4T  C8    C  CH1   0   0.021  -19.8705  23.6309   -8.0663
 R4T  C9    C  CH2   0  -0.210  -20.7911  22.9251   -7.0975
 R4T  C10   C  CR16  0   0.060  -18.9632  14.7072   -8.8902
 R4T  C11   C  CR56  0   0.540  -20.0429  16.2546  -10.0390
 R4T  C12   C  CR56  0   0.120  -19.0637  16.2860  -11.0428
 R4T  C13   C  CR6   0   0.380  -18.0111  15.4250  -10.8185
 R4T  C14   C  CR15  0   0.147  -20.5197  17.6947  -11.6085
 R4T  C15   C  CR15  0  -0.082  -21.8686  19.4145   -8.4976
 R4T  O2    O  O2    0  -0.574  -20.2178  21.6656   -6.7196
 R4T  C17   C  CR15  0   0.156  -22.2367  17.4596   -9.7458
 R4T  C18   C  CR15  0   0.018  -22.8912  19.6911   -9.5974
 R4T  C19   C  CH2   0  -0.210  -22.6440  20.9200  -10.4348
 R4T  C16   C  CR15  0   0.117  -21.9998  17.9145   -8.3060
 R4T  N4    N  N     0  -0.395  -17.9581  14.6513   -9.7663
 R4T  N     N  N     0  -0.404  -17.7487  18.1568   -8.3859
 R4T  C     C  CR16  0   0.068  -17.6549  19.0390   -9.3822
 R4T  N11   N  NT3   1  -0.870  -17.8869  17.6712   -6.0886
 R4T  F6    F  F     0  -0.353  -23.1406  17.6457   -7.5778
 R4T  F9    F  F     0  -0.354  -18.0171  24.4742  -10.1192
 R4T  N5    N  N     0  -0.407  -20.0304  15.4828   -8.9717
 R4T  N6    N  NR5   0  -0.558  -20.9658  17.1810  -10.4203
 R4T  N7    N  N     0  -0.435  -19.3868  17.1916  -12.0091
 R4T  N9    N  NT3   1  -0.859  -16.8964  15.3251  -11.7452
 R4T  O10   O  O2    0  -0.596  -20.3937  23.1584  -10.3870
 R4T  O5    O  O     0  -0.489  -22.8707  18.5113  -10.3982
 R4T  O7    O  O2    0  -0.594  -22.1954  20.1654   -7.3439
 R4T  O8    O  O2    0  -0.576  -21.3405  20.8506  -11.0101
 R4T  P     P  P     0   1.312  -21.0934  20.4329   -6.2087
 R4T  P1    P  P     0   1.268  -20.5511  22.1112  -11.6013
 R4T  S3    S  S2    0  -0.322  -22.4044  21.1012   -4.7567
 R4T  S4    S  S2    0  -0.335  -21.8755  23.2561  -12.7121
 R4T  H4    H  HCR5  0   0.321  -17.0837  22.7487   -5.5134
 R4T  H5    H  HCH1  0   0.305  -19.5706  21.7554   -9.1206
 R4T  H6    H  HCH1  0   0.289  -17.5076  22.5254  -10.2097
 R4T  H7    H  HCH1  0   0.326  -16.6762  23.9531   -8.0518
 R4T  H8    H  HCH1  0   0.295  -20.3651  24.5665   -8.3475
 R4T  H91   H  HCH2  0   0.284  -20.9331  23.5352   -6.2039
 R4T  H92   H  HCH2  0   0.269  -21.7636  22.7966   -7.5793
 R4T  H10   H  HCR6  0   0.288  -18.8928  14.0500   -8.0337
 R4T  H14   H  HCR5  0   0.320  -21.0746  18.4453  -12.1470
 R4T  H15   H  HCR5  0   0.315  -20.8542  19.6318   -8.8508
 R4T  H17   H  HCR5  0   0.320  -22.8476  16.5541   -9.7878
 R4T  H18   H  HCR5  0   0.287  -23.8859  19.8114   -9.1521
 R4T  H192  H  HCH2  0   0.270  -22.7549  21.7968   -9.7907
 R4T  H191  H  HCH2  0   0.284  -23.3916  20.9901  -11.2275
 R4T  H16   H  HCR5  0   0.291  -21.1524  17.4411   -7.8134
 R4T  H     H  HCR6  0   0.284  -17.7227  18.6493  -10.3890
 R4T  H111  H  HNT3  0   0.485  -17.9766  16.7153   -6.4435
 R4T  H113  H  HNT3  0   0.488  -17.1628  17.6743   -5.3630
 R4T  HN92  H  HNT3  0   0.489  -16.1788  14.6953  -11.3733
 R4T  HN9   H  HNT3  0   0.494  -17.1847  14.9553  -12.6572
 R4T  HS3   H  HSH1  0   0.281  -21.4470  21.3445   -3.8494
 R4T  HS4   H  HSH1  0   0.278  -21.8924  22.4149  -13.7563
 R4T  HN91  H  HNT3  0   0.494  -16.4524  16.2324  -11.9208
 R4T  H112  H  HNT3  0   0.488  -18.7817  17.9372   -5.6455
 R4T  O     O  O     0  -0.660  -20.2285  19.2838   -5.8684
 R4T  O22   O  O     0  -0.642  -19.3025  21.6620  -12.2418

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
 R4T  S4    P1    single    2.073  0.020  2.073
 R4T  O22   P1    double    1.473  0.020  1.473
 R4T  P1    O8    single    1.601  0.020  1.601
 R4T  P1    O10   single    1.611  0.020  1.611
 R4T  C14   N7    aromatic  1.303  0.020  1.303
 R4T  C14   N6    aromatic  1.369  0.020  1.369
 R4T  O5    C17   single    1.391  0.020  1.391
 R4T  O5    C18   single    1.426  0.020  1.426
 R4T  N7    C12   aromatic  1.363  0.020  1.363
 R4T  O8    C19   single    1.427  0.020  1.427
 R4T  C19   C18   single    1.508  0.020  1.508
 R4T  N6    C17   single    1.466  0.020  1.466
 R4T  N6    C11   aromatic  1.362  0.020  1.362
 R4T  C17   C16   single    1.528  0.020  1.528
 R4T  C12   C11   aromatic  1.403  0.020  1.403
 R4T  C12   C13   aromatic  1.378  0.020  1.378
 R4T  C18   C15   single    1.527  0.020  1.527
 R4T  O10   C5    single    1.416  0.020  1.416
 R4T  C11   N5    aromatic  1.317  0.020  1.317
 R4T  N9    C13   single    1.453  0.020  1.453
 R4T  C13   N4    aromatic  1.307  0.020  1.307
 R4T  N5    C10   aromatic  1.322  0.020  1.322
 R4T  C     N     aromatic  1.334  0.020  1.334
 R4T  C     N1    aromatic  1.320  0.020  1.320
 R4T  C16   F6    single    1.380  0.020  1.380
 R4T  C16   C15   single    1.518  0.020  1.518
 R4T  C5    C6    single    1.523  0.020  1.523
 R4T  C5    C8    single    1.535  0.020  1.535
 R4T  F9    C6    single    1.380  0.020  1.380
 R4T  N     C3    aromatic  1.309  0.020  1.309
 R4T  N4    C10   aromatic  1.335  0.020  1.335
 R4T  C15   O7    single    1.415  0.020  1.415
 R4T  C6    C7    single    1.524  0.020  1.524
 R4T  N1    C1    aromatic  1.318  0.020  1.318
 R4T  C3    N11   single    1.448  0.020  1.448
 R4T  C3    C2    aromatic  1.377  0.020  1.377
 R4T  C1    C2    aromatic  1.401  0.020  1.401
 R4T  C1    N2    aromatic  1.365  0.020  1.365
 R4T  O7    P     single    1.605  0.020  1.605
 R4T  C8    C9    single    1.511  0.020  1.511
 R4T  C8    O1    single    1.426  0.020  1.426
 R4T  C2    N3    aromatic  1.364  0.020  1.364
 R4T  C7    N2    single    1.466  0.020  1.466
 R4T  C7    O1    single    1.395  0.020  1.395
 R4T  C9    O2    single    1.435  0.020  1.435
 R4T  N2    C4    aromatic  1.373  0.020  1.373
 R4T  O2    P     single    1.596  0.020  1.596
 R4T  N3    C4    aromatic  1.297  0.020  1.297
 R4T  P     O     double    1.478  0.020  1.478
 R4T  P     S3    single    2.067  0.020  2.067
 R4T  C4    H4    single    0.930  0.020  1.080
 R4T  C5    H5    single    0.970  0.020  1.090
 R4T  C6    H6    single    0.970  0.020  1.090
 R4T  C7    H7    single    0.970  0.020  1.090
 R4T  C8    H8    single    0.970  0.020  1.090
 R4T  C9    H91   single    0.970  0.020  1.090
 R4T  C9    H92   single    0.970  0.020  1.090
 R4T  C10   H10   single    0.930  0.020  1.080
 R4T  C14   H14   single    0.930  0.020  1.080
 R4T  C15   H15   single    0.970  0.020  1.090
 R4T  C17   H17   single    0.970  0.020  1.090
 R4T  C18   H18   single    0.970  0.020  1.090
 R4T  C19   H192  single    0.970  0.020  1.090
 R4T  C19   H191  single    0.970  0.020  1.090
 R4T  C16   H16   single    0.970  0.020  1.090
 R4T  C     H     single    0.930  0.020  1.080
 R4T  N11   H111  single    0.890  0.020  1.040
 R4T  N11   H113  single    0.890  0.020  1.040
 R4T  N9    HN92  single    0.890  0.020  1.040
 R4T  N9    HN9   single    0.890  0.020  1.040
 R4T  S3    HS3   single    1.200  0.020  1.300
 R4T  S4    HS4   single    1.200  0.020  1.300
 R4T  HN91  N9    single    0.890  0.020  1.040
 R4T  N11   H112  single    0.890  0.020  1.040

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
 R4T  N2    C1   N1    130.07  3.000
 R4T  N2    C1   C2    104.90  3.000
 R4T  N1    C1   C2    125.01  3.000
 R4T  N3    C2   C3    134.51  3.000
 R4T  N3    C2   C1    111.16  3.000
 R4T  C3    C2   C1    114.01  3.000
 R4T  N11   C3   N     117.01  3.000
 R4T  N11   C3   C2    120.44  3.000
 R4T  N     C3   C2    122.35  3.000
 R4T  H4    C4   N3    124.55  3.000
 R4T  H4    C4   N2    120.99  3.000
 R4T  N3    C4   N2    114.46  3.000
 R4T  H5    C5   O10   109.88  3.000
 R4T  H5    C5   C8    110.45  3.000
 R4T  O10   C5   C8    110.50  3.000
 R4T  H5    C5   C6    108.77  3.000
 R4T  C8    C5   C6    102.82  3.000
 R4T  O10   C5   C6    114.21  3.000
 R4T  H6    C6   F9    109.06  3.000
 R4T  H6    C6   C7    115.89  3.000
 R4T  F9    C6   C7    106.69  3.000
 R4T  H6    C6   C5    115.30  3.000
 R4T  C7    C6   C5    100.24  3.000
 R4T  F9    C6   C5    109.03  3.000
 R4T  C     N1   C1    114.27  3.000
 R4T  C7    N2   C4    121.70  3.000
 R4T  C4    N2   C1    105.59  3.000
 R4T  C7    N2   C1    131.07  3.000
 R4T  C4    N3   C2    103.85  3.000
 R4T  C8    O1   C7    110.91  3.000
 R4T  H7    C7   O1    109.18  3.000
 R4T  H7    C7   N2    108.59  3.000
 R4T  O1    C7   N2    109.07  3.000
 R4T  H7    C7   C6    112.70  3.000
 R4T  O1    C7   C6    104.42  3.000
 R4T  N2    C7   C6    112.74  3.000
 R4T  H8    C8   C9    106.77  3.000
 R4T  H8    C8   O1    108.54  3.000
 R4T  C9    C8   O1    111.28  3.000
 R4T  H8    C8   C5    109.93  3.000
 R4T  O1    C8   C5    105.31  3.000
 R4T  C9    C8   C5    114.90  3.000
 R4T  H92   C9   H91   108.11  3.000
 R4T  H92   C9   O2    111.62  3.000
 R4T  H91   C9   O2    109.10  3.000
 R4T  H92   C9   C8    108.32  3.000
 R4T  H91   C9   C8    110.06  3.000
 R4T  O2    C9   C8    109.60  3.000
 R4T  H10   C10  N5    117.25  3.000
 R4T  H10   C10  N4    116.44  3.000
 R4T  N5    C10  N4    126.32  3.000
 R4T  N6    C11  N5    129.18  3.000
 R4T  N5    C11  C12   125.90  3.000
 R4T  N6    C11  C12   104.92  3.000
 R4T  N7    C12  C13   135.35  3.000
 R4T  C13   C12  C11   113.75  3.000
 R4T  N7    C12  C11   110.90  3.000
 R4T  N9    C13  N4    116.21  3.000
 R4T  N4    C13  C12   122.12  3.000
 R4T  N9    C13  C12   121.67  3.000
 R4T  H14   C14  N7    124.27  3.000
 R4T  H14   C14  N6    121.82  3.000
 R4T  N7    C14  N6    113.91  3.000
 R4T  H15   C15  O7    111.81  3.000
 R4T  H15   C15  C16   108.46  3.000
 R4T  O7    C15  C16   113.67  3.000
 R4T  H15   C15  C18   110.60  3.000
 R4T  O7    C15  C18   109.66  3.000
 R4T  C16   C15  C18   102.24  3.000
 R4T  P     O2   C9    122.90  3.000
 R4T  H17   C17  O5    110.71  3.000
 R4T  H17   C17  N6    108.03  3.000
 R4T  O5    C17  N6    108.86  3.000
 R4T  H17   C17  C16   111.67  3.000
 R4T  N6    C17  C16   110.84  3.000
 R4T  O5    C17  C16   106.71  3.000
 R4T  H18   C18  O5    109.39  3.000
 R4T  H18   C18  C19   106.55  3.000
 R4T  O5    C18  C19   111.11  3.000
 R4T  H18   C18  C15   109.57  3.000
 R4T  C19   C18  C15   115.97  3.000
 R4T  O5    C18  C15   104.18  3.000
 R4T  H191  C19  H192  107.86  3.000
 R4T  H191  C19  O8    109.63  3.000
 R4T  H192  C19  O8    111.67  3.000
 R4T  H191  C19  C18   110.08  3.000
 R4T  H192  C19  C18   108.05  3.000
 R4T  O8    C19  C18   109.52  3.000
 R4T  H16   C16  F6    108.67  3.000
 R4T  H16   C16  C17   114.68  3.000
 R4T  F6    C16  C17   108.13  3.000
 R4T  H16   C16  C15   114.81  3.000
 R4T  F6    C16  C15   109.30  3.000
 R4T  C17   C16  C15   100.87  3.000
 R4T  C13   N4   C10   118.23  3.000
 R4T  C     N    C3    117.63  3.000
 R4T  H     C    N     116.90  3.000
 R4T  H     C    N1    116.74  3.000
 R4T  N     C    N1    126.35  3.000
 R4T  H112  N11  H113  107.91  3.000
 R4T  H112  N11  H111  108.26  3.000
 R4T  H113  N11  H111  108.07  3.000
 R4T  H112  N11  C3    107.86  3.000
 R4T  H113  N11  C3    113.35  3.000
 R4T  H111  N11  C3    111.23  3.000
 R4T  C11   N5   C10   113.67  3.000
 R4T  C17   N6   C14   127.63  3.000
 R4T  C17   N6   C11   126.02  3.000
 R4T  C14   N6   C11   106.11  3.000
 R4T  C14   N7   C12   104.16  3.000
 R4T  HN91  N9   HN9   106.77  3.000
 R4T  HN91  N9   HN92  107.62  3.000
 R4T  HN9   N9   HN92  107.34  3.000
 R4T  HN91  N9   C13   112.38  3.000
 R4T  HN9   N9   C13   112.11  3.000
 R4T  HN92  N9   C13   110.36  3.000
 R4T  P1    O10  C5    118.26  3.000
 R4T  C18   O5   C17   111.64  3.000
 R4T  P     O7   C15   120.45  3.000
 R4T  P1    O8   C19   124.15  3.000
 R4T  S3    P    O7     96.62  3.000
 R4T  S3    P    O     117.44  3.000
 R4T  O7    P    O     115.80  3.000
 R4T  S3    P    O2    108.85  3.000
 R4T  O     P    O2    110.68  3.000
 R4T  O7    P    O2    106.21  3.000
 R4T  S4    P1   O8    108.53  3.000
 R4T  O8    P1   O22   109.78  3.000
 R4T  S4    P1   O22   118.48  3.000
 R4T  O8    P1   O10   106.36  3.000
 R4T  O22   P1   O10   116.29  3.000
 R4T  S4    P1   O10    96.16  3.000
 R4T  HS3   S3   P      94.65  3.000
 R4T  HS4   S4   P1     94.52  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
 R4T  CONST_01  N     C    N1   C1      0.00   0.0  0
 R4T  CONST_02  N     C3   C2   C1      0.00   0.0  0
 R4T  CONST_03  C4    N3   C2   C1      0.00   0.0  0
 R4T  CONST_04  N3    C4   N2   C1      0.00   0.0  0
 R4T  CONST_05  C     N    C3   C2      0.00   0.0  0
 R4T  CONST_06  C     N1   C1   C2      0.00   0.0  0
 R4T  CONST_07  C4    N2   C1   C2      0.00   0.0  0
 R4T  CONST_08  N2    C4   N3   C2      0.00   0.0  0
 R4T  CONST_09  N1    C    N    C3      0.00   0.0  0
 R4T  CONST_10  N1    C1   C2   C3      0.00   0.0  0
 R4T  CONST_11  N2    C1   C2   C3    180.00   0.0  0
 R4T  CONST_12  C4    N3   C2   C3    180.00   0.0  0
 R4T  CONST_13  N1    C1   N2   C4    180.00   0.0  0
 R4T  CONST_14  N3    C2   C1   N1    180.00   0.0  0
 R4T  CONST_15  C     N1   C1   N2    180.00   0.0  0
 R4T  CONST_16  N3    C2   C1   N2      0.00   0.0  0
 R4T  CONST_17  N     C3   C2   N3    180.00   0.0  0
 R4T  CONST_18  N6    C11  N5   C10   180.00   0.0  0
 R4T  CONST_19  C12   C11  N5   C10     0.00   0.0  0
 R4T  CONST_20  C12   C13  N4   C10     0.00   0.0  0
 R4T  CONST_21  N7    C14  N6   C11     0.00   0.0  0
 R4T  CONST_22  C14   N7   C12  C11     0.00   0.0  0
 R4T  CONST_23  N4    C13  C12  C11     0.00   0.0  0
 R4T  CONST_24  N4    C10  N5   C11     0.00   0.0  0
 R4T  CONST_25  N6    C14  N7   C12     0.00   0.0  0
 R4T  CONST_26  C14   N6   C11  C12     0.00   0.0  0
 R4T  CONST_27  C14   N7   C12  C13   180.00   0.0  0
 R4T  CONST_28  N6    C11  C12  C13   180.00   0.0  0
 R4T  CONST_29  N5    C11  C12  C13     0.00   0.0  0
 R4T  CONST_30  N5    C10  N4   C13     0.00   0.0  0
 R4T  CONST_31  N5    C11  N6   C14   180.00   0.0  0
 R4T  CONST_32  N7    C12  C13  N4    180.00   0.0  0
 R4T  CONST_33  N7    C12  C11  N5    180.00   0.0  0
 R4T  CONST_34  N7    C12  C11  N6      0.00   0.0  0
 R4T  CONST_36  C7    N2   C1   N1      0.00   0.0  0
 R4T  CONST_37  C7    N2   C4   N3    180.00   0.0  0
 R4T  CONST_38  C17   N6   C11  C12   180.00   0.0  0
 R4T  CONST_39  N7    C14  N6   C17   180.00   0.0  0
 R4T  CONST_40  N5    C11  N6   C17     0.00   0.0  0
 R4T  CONST_41  N11   C3   C2   C1    180.00   0.0  0
 R4T  CONST_42  N11   C3   C2   N3      0.00   0.0  0
 R4T  CONST_43  N9    C13  N4   C10   180.00   0.0  0
 R4T  CONST_44  N9    C13  C12  C11   180.00   0.0  0
 R4T  CONST_45  N11   C3   N    C     180.00   0.0  0
 R4T  CONST_46  N9    C13  C12  N7      0.00   0.0  0
 R4T  CONST_47  H     C    N1   C1    180.00   0.0  0
 R4T  CONST_48  H4    C4   N2   C1    180.00   0.0  0
 R4T  CONST_49  H4    C4   N3   C2    180.00   0.0  0
 R4T  CONST_50  H     C    N    C3    180.00   0.0  0
 R4T  CONST_51  H4    C4   N2   C7      0.00   0.0  0
 R4T  CONST_52  H14   C14  N6   C11   180.00   0.0  0
 R4T  CONST_53  H10   C10  N5   C11   180.00   0.0  0
 R4T  CONST_54  H14   C14  N7   C12   180.00   0.0  0
 R4T  CONST_55  H10   C10  N4   C13   180.00   0.0  0
 R4T  CONST_56  H14   C14  N6   C17     0.00   0.0  0
 R4T  Var_01    O8    P1   O10  C5     69.95  30.0  1
 R4T  Var_02    P     O2   C9   C8   -155.17  30.0  1
 R4T  Var_03    O7    P    O2   C9     54.68  30.0  1
 R4T  Var_04    O2    P    O7   C15    81.71  30.0  1
 R4T  Var_05    P1    O8   C19  C18  -161.69  30.0  1
 R4T  Var_06    O10   P1   O8   C19    59.38  30.0  1
 R4T  Var_07    S4    P1   O10  C5   -178.65  30.0  1
 R4T  Var_08    O22   P1   O10  C5    -52.62  30.0  1
 R4T  Var_09    O     P    O2   C9   -178.87  30.0  1
 R4T  Var_10    S3    P    O2   C9    -48.38  30.0  1
 R4T  Var_11    O     P    O7   C15   -41.58  30.0  1
 R4T  Var_12    S3    P    O7   C15  -166.42  30.0  1
 R4T  Var_13    S4    P1   O8   C19   -43.11  30.0  1
 R4T  Var_14    O22   P1   O8   C19  -174.02  30.0  1
 R4T  Var_15    H91   C9   O2   P      84.26  30.0  1
 R4T  Var_16    H92   C9   O2   P     -35.16  30.0  1
 R4T  Var_17    H192  C19  O8   P1    -42.05  30.0  1
 R4T  Var_18    H191  C19  O8   P1     77.43  30.0  1
 R4T  Var_19    H111  N11  C3   C2   -175.02  30.0  2
 R4T  Var_20    H113  N11  C3   C2    -53.00  30.0  2
 R4T  Var_21    H112  N11  C3   C2     66.40  30.0  2
 R4T  Var_22    HN92  N9   C13  C12   175.28  30.0  2
 R4T  Var_23    HN9   N9   C13  C12   -65.12  30.0  2
 R4T  Var_24    HN91  N9   C13  C12    55.14  30.0  2
 R4T  Var_25    HN92  N9   C13  N4     -4.87  30.0  2
 R4T  Var_26    HN9   N9   C13  N4    114.73  30.0  2
 R4T  Var_27    HN91  N9   C13  N4   -125.01  30.0  2
 R4T  Var_28    H111  N11  C3   N      10.03  30.0  2
 R4T  Var_29    H113  N11  C3   N     132.05  30.0  2
 R4T  Var_30    H112  N11  C3   N    -108.54  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 R4T  chir_01  C5   O10  C6   C8   negativ
 R4T  chir_02  C6   F9   C7   C5   negativ
 R4T  chir_03  C7   O1   N2   C6   negativ
 R4T  chir_04  C8   O1   C5   C9   negativ
 R4T  chir_05  C15  O7   C18  C16  positiv
 R4T  chir_06  C17  O5   N6   C16  negativ
 R4T  chir_07  C18  O5   C15  C19  negativ
 R4T  chir_08  C16  F6   C15  C17  positiv
 R4T  chir_09  P    O2   O    S3   both
 R4T  chir_10  P1   O22  O8   O10  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
 R4T  plan-1  C1   0.020
 R4T  plan-1  C2   0.020
 R4T  plan-1  C3   0.020
 R4T  plan-1  C4   0.020
 R4T  plan-1  N1   0.020
 R4T  plan-1  N2   0.020
 R4T  plan-1  N3   0.020
 R4T  plan-1  C7   0.020
 R4T  plan-1  N    0.020
 R4T  plan-1  C    0.020
 R4T  plan-1  N11  0.020
 R4T  plan-1  H4   0.020
 R4T  plan-1  H    0.020
 R4T  plan-2  C10  0.020
 R4T  plan-2  C11  0.020
 R4T  plan-2  C12  0.020
 R4T  plan-2  C13  0.020
 R4T  plan-2  C14  0.020
 R4T  plan-2  C17  0.020
 R4T  plan-2  N4   0.020
 R4T  plan-2  N5   0.020
 R4T  plan-2  N6   0.020
 R4T  plan-2  N7   0.020
 R4T  plan-2  N9   0.020
 R4T  plan-2  H10  0.020
 R4T  plan-2  H14  0.020

