# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov 23 12:40:54 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CC[C@H]3N)CNCc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@@H]2O
#
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
 SBV  SBV  "(1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-beta-L-threo-hexopyranoside"  ligand  95  46  .  2023-02-16  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SBV
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
 SBV  C4   C  CR6   0   0.081   3.0201  33.0389  -23.1873
 SBV  C5   C  CR6   0  -0.029   3.3929  33.9554  -22.1973
 SBV  C6   C  CR16  0  -0.136   2.4329  34.8271  -21.7091
 SBV  C11  C  CR16  0   0.285   1.0415  27.9511  -21.3160
 SBV  C12  C  CH1   0  -0.098  -3.6807  29.7476  -19.6200
 SBV  C13  C  CH1   0   0.208  -5.3148  26.8340  -20.1281
 SBV  N1   N  N     0  -0.409   1.1684  34.8316  -22.1077
 SBV  C3   C  CR6   0   0.252   1.6988  33.0857  -23.6266
 SBV  C2   C  CR6   0   0.154   0.7886  33.9829  -23.0508
 SBV  C21  C  CR16  0  -0.126   1.7690  26.8196  -20.5955
 SBV  C22  C  CH2   0  -0.462  -2.7672  30.7592  -20.3027
 SBV  C23  C  CH1   0   0.037  -6.5100  26.8491  -19.1746
 SBV  C2A  C  CH3   0  -0.720  -0.6476  33.9859  -23.4722
 SBV  C31  C  C     0  -0.447   2.8166  27.3697  -19.6133
 SBV  C32  C  CH1   0  -0.094  -1.2967  30.4087  -20.1260
 SBV  C33  C  CH1   0  -0.117  -6.2398  25.9505  -17.9614
 SBV  C41  C  C     0  -0.495   3.2926  28.7739  -19.9955
 SBV  C42  C  CH1   0   0.046  -1.0381  29.0099  -20.6680
 SBV  C43  C  CT    0   0.201  -5.8229  24.5380  -18.4354
 SBV  C4A  C  CH2   0  -0.439   3.9478  31.9608  -23.7139
 SBV  C51  C  CR16  0   0.047   3.2280  28.9965  -21.4948
 SBV  C52  C  CH1   0   0.027  -1.9655  27.9510  -20.0587
 SBV  C53  C  CH2   0  -0.179  -4.7291  24.6432  -19.4888
 SBV  C5A  C  CH2   0  -0.297   4.7786  34.0241  -21.6349
 SBV  C61  C  CH2   0  -0.277   3.6281  30.4123  -21.8645
 SBV  C62  C  CH1   0   0.064  -3.4320  28.3507  -20.1871
 SBV  C83  C  CH3   0  -0.681  -5.2940  23.6811  -17.2859
 SBV  N12  N  NH2   0  -0.814  -5.0999  30.0689  -19.7237
 SBV  N21  N  NH2   0  -0.828   0.7849  25.9322  -19.9762
 SBV  N32  N  NH2   0  -0.806  -0.4694  31.3663  -20.8446
 SBV  N33  N  NH1   0  -0.625  -7.4436  25.8483  -17.1440
 SBV  N61  N  NH1   0  -0.582   3.5991  30.6137  -23.2989
 SBV  O11  O  O2    0  -0.522   0.3057  28.6729  -20.3692
 SBV  O1P  O  OH1   0  -0.744   7.6334  32.9548  -22.2258
 SBV  O23  O  OH1   0  -0.717  -6.8717  28.1437  -18.7802
 SBV  O2P  O  OH1   0  -0.743   7.5917  35.0032  -21.0114
 SBV  O3   O  OH1   0  -0.625   1.2080  32.2673  -24.5845
 SBV  O3P  O  O     0  -0.687   7.8984  35.1657  -23.6175
 SBV  O43  O  OH1   0  -0.684  -6.9449  23.9160  -19.0269
 SBV  O4P  O  O2    0  -0.582   5.6601  34.5489  -22.6408
 SBV  O51  O  O     0  -0.515   1.9168  28.7810  -22.0176
 SBV  O52  O  OH1   0  -0.703  -1.7965  26.7090  -20.6820
 SBV  O53  O  O2    0  -0.485  -5.0403  25.5311  -20.5437
 SBV  O62  O  O2    0  -0.513  -4.2240  27.4193  -19.4840
 SBV  P    P  P     0   1.472   7.2529  34.4845  -22.4823
 SBV  H1   H  HCR6  0   0.255   2.7004  35.5513  -20.9458
 SBV  H2   H  HCR6  0   0.228   0.3694  27.5290  -22.0713
 SBV  H3   H  HCH1  0   0.237  -3.4391  29.7223  -18.5513
 SBV  H4   H  HCH1  0   0.239  -5.5644  27.3880  -21.0422
 SBV  H5   H  HCR6  0   0.257   2.2796  26.2467  -21.3745
 SBV  H6   H  HCH2  0   0.247  -2.9587  31.7556  -19.8937
 SBV  H7   H  HCH2  0   0.224  -3.0035  30.8071  -21.3723
 SBV  H8   H  HCH1  0   0.200  -7.3501  26.4111  -19.7316
 SBV  H9   H  HCH3  0   0.245  -1.1788  34.7921  -22.9710
 SBV  H10  H  HCH3  0   0.246  -0.7586  34.1146  -24.5493
 SBV  H11  H  HCH3  0   0.243  -1.1302  33.0432  -23.2058
 SBV  H12  H  H     0   0.237   2.3982  27.3988  -18.6049
 SBV  H13  H  H     0   0.240   3.6605  26.6789  -19.5756
 SBV  H14  H  HCH1  0   0.204  -1.0808  30.3935  -19.0445
 SBV  H15  H  HCH1  0   0.218  -5.4124  26.3899  -17.3860
 SBV  H16  H  H     0   0.249   4.3198  28.9310  -19.6615
 SBV  H17  H  H     0   0.235   2.6819  29.5301  -19.4968
 SBV  H18  H  HCH1  0   0.212  -1.1945  29.0331  -21.7571
 SBV  H19  H  HCH2  0   0.266   3.9810  31.9888  -24.8079
 SBV  H20  H  HCH2  0   0.264   4.9734  32.1555  -23.4035
 SBV  H21  H  HCR6  0   0.215   3.9177  28.2984  -21.9908
 SBV  H22  H  HCH1  0   0.190  -1.7315  27.8943  -18.9817
 SBV  H23  H  HCH2  0   0.236  -4.5696  23.6649  -19.9484
 SBV  H24  H  HCH2  0   0.209  -3.7889  24.9281  -19.0039
 SBV  H25  H  HCH2  0   0.254   5.1178  33.0390  -21.3052
 SBV  H26  H  HCH2  0   0.268   4.7877  34.6816  -20.7629
 SBV  H27  H  HCH2  0   0.229   4.6506  30.5813  -21.5121
 SBV  H28  H  HCH2  0   0.204   2.9837  31.1108  -21.3065
 SBV  H29  H  HCH1  0   0.216  -3.7030  28.3534  -21.2551
 SBV  H30  H  HCH3  0   0.221  -4.4818  24.1755  -16.7507
 SBV  H31  H  HCH3  0   0.236  -6.0828  23.4602  -16.5665
 SBV  H32  H  HCH3  0   0.233  -4.9180  22.7267  -17.6614
 SBV  H33  H  HCH3  0   0.232  -8.1869  25.9693  -15.2001
 SBV  H34  H  HCH3  0   0.227  -6.6432  25.1456  -15.3285
 SBV  H35  H  HCH3  0   0.202  -6.7037  26.9043  -15.4363
 SBV  H36  H  HNH2  0   0.370  -5.2902  30.9323  -19.2279
 SBV  H37  H  HNH2  0   0.360  -5.3448  30.2473  -20.6929
 SBV  H39  H  HNH2  0   0.372   1.0814  24.9677  -20.0426
 SBV  H40  H  HNH2  0   0.366   0.7050  26.1346  -18.9868
 SBV  H42  H  HNH2  0   0.346  -0.5817  32.2849  -20.4336
 SBV  H43  H  HNH2  0   0.348   0.5077  31.1291  -20.7244
 SBV  H45  H  HNH1  0   0.360  -8.1046  26.5605  -17.4235
 SBV  H47  H  HNH1  0   0.346   2.6842  30.3629  -23.6516
 SBV  H49  H  HOH1  0   0.501   7.6480  32.4111  -23.0251
 SBV  H50  H  HOH1  0   0.466  -6.1879  28.8041  -19.0595
 SBV  H51  H  HOH1  0   0.500   7.5303  35.9621  -20.9032
 SBV  H52  H  HOH1  0   0.479   1.9016  31.9611  -25.1798
 SBV  H53  H  HOH1  0   0.430  -7.6804  24.1434  -18.4361
 SBV  H54  H  HOH1  0   0.467  -0.9097  26.3445  -20.4428
 SBV  C93  C  CH3   0  -0.524  -7.2261  25.9803  -15.7148

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
 SBV  O3P  P    double    1.473  0.020  1.473
 SBV  O4P  P    single    1.602  0.020  1.602
 SBV  O4P  C5A  single    1.437  0.020  1.437
 SBV  N1   C6   aromatic  1.326  0.020  1.326
 SBV  N1   C2   aromatic  1.324  0.020  1.324
 SBV  C6   C5   aromatic  1.386  0.020  1.386
 SBV  P    O2P  single    1.596  0.020  1.596
 SBV  P    O1P  single    1.597  0.020  1.597
 SBV  C2A  C2   single    1.497  0.020  1.497
 SBV  C2   C3   aromatic  1.402  0.020  1.402
 SBV  C5   C5A  single    1.497  0.020  1.497
 SBV  C5   C4   aromatic  1.400  0.020  1.400
 SBV  C3   C4   aromatic  1.393  0.020  1.393
 SBV  C3   O3   single    1.352  0.020  1.352
 SBV  C4   C4A  single    1.517  0.020  1.517
 SBV  C4A  N61  single    1.452  0.020  1.452
 SBV  N61  C61  single    1.449  0.020  1.449
 SBV  O43  C43  single    1.413  0.020  1.413
 SBV  C53  O53  single    1.413  0.020  1.413
 SBV  C53  C43  single    1.522  0.020  1.522
 SBV  C83  C43  single    1.528  0.020  1.528
 SBV  C61  C51  single    1.517  0.020  1.517
 SBV  O51  C51  single    1.428  0.020  1.428
 SBV  O51  C11  single    1.395  0.020  1.395
 SBV  O53  C13  single    1.395  0.020  1.395
 SBV  C43  C33  single    1.547  0.020  1.547
 SBV  C51  C41  single    1.517  0.020  1.517
 SBV  O52  C52  single    1.400  0.020  1.400
 SBV  C11  C21  single    1.526  0.020  1.526
 SBV  C11  O11  single    1.400  0.020  1.400
 SBV  C21  N21  single    1.463  0.020  1.463
 SBV  C21  C31  single    1.538  0.020  1.538
 SBV  C13  C23  single    1.529  0.020  1.529
 SBV  C13  O62  single    1.395  0.020  1.395
 SBV  C33  N33  single    1.459  0.020  1.459
 SBV  C33  C23  single    1.534  0.020  1.534
 SBV  N33  C93  single    1.452  0.020  1.452
 SBV  C52  C42  single    1.534  0.020  1.534
 SBV  C52  C62  single    1.525  0.020  1.525
 SBV  C41  C31  single    1.531  0.020  1.531
 SBV  C23  O23  single    1.401  0.020  1.401
 SBV  C42  O11  single    1.417  0.020  1.417
 SBV  C42  C32  single    1.522  0.020  1.522
 SBV  C62  O62  single    1.410  0.020  1.410
 SBV  C62  C12  single    1.528  0.020  1.528
 SBV  N32  C32  single    1.455  0.020  1.455
 SBV  C32  C22  single    1.522  0.020  1.522
 SBV  C22  C12  single    1.524  0.020  1.524
 SBV  C12  N12  single    1.459  0.020  1.459
 SBV  C6   H1   single    0.930  0.020  1.080
 SBV  C11  H2   single    0.970  0.020  1.090
 SBV  C12  H3   single    0.970  0.020  1.090
 SBV  C13  H4   single    0.970  0.020  1.090
 SBV  C21  H5   single    0.970  0.020  1.090
 SBV  C22  H6   single    0.970  0.020  1.090
 SBV  C22  H7   single    0.970  0.020  1.090
 SBV  C23  H8   single    0.970  0.020  1.090
 SBV  C2A  H9   single    0.970  0.020  1.090
 SBV  C2A  H10  single    0.970  0.020  1.090
 SBV  C2A  H11  single    0.970  0.020  1.090
 SBV  C31  H12  single    0.970  0.020  1.090
 SBV  C31  H13  single    0.970  0.020  1.090
 SBV  C32  H14  single    0.970  0.020  1.090
 SBV  C33  H15  single    0.970  0.020  1.090
 SBV  C41  H16  single    0.970  0.020  1.090
 SBV  C41  H17  single    0.970  0.020  1.090
 SBV  C42  H18  single    0.970  0.020  1.090
 SBV  C4A  H19  single    0.970  0.020  1.090
 SBV  C4A  H20  single    0.970  0.020  1.090
 SBV  C51  H21  single    0.970  0.020  1.090
 SBV  C52  H22  single    0.970  0.020  1.090
 SBV  C53  H23  single    0.970  0.020  1.090
 SBV  C53  H24  single    0.970  0.020  1.090
 SBV  C5A  H25  single    0.970  0.020  1.090
 SBV  C5A  H26  single    0.970  0.020  1.090
 SBV  C61  H27  single    0.970  0.020  1.090
 SBV  C61  H28  single    0.970  0.020  1.090
 SBV  C62  H29  single    0.970  0.020  1.090
 SBV  C83  H30  single    0.970  0.020  1.090
 SBV  C83  H31  single    0.970  0.020  1.090
 SBV  C83  H32  single    0.970  0.020  1.090
 SBV  C93  H33  single    0.970  0.020  1.090
 SBV  C93  H34  single    0.970  0.020  1.090
 SBV  C93  H35  single    0.970  0.020  1.090
 SBV  N12  H36  single    0.890  0.020  1.040
 SBV  N12  H37  single    0.890  0.020  1.040
 SBV  N21  H39  single    0.890  0.020  1.040
 SBV  N21  H40  single    0.890  0.020  1.040
 SBV  N32  H42  single    0.890  0.020  1.040
 SBV  N32  H43  single    0.890  0.020  1.040
 SBV  N33  H45  single    0.890  0.020  1.040
 SBV  N61  H47  single    0.890  0.020  1.040
 SBV  O1P  H49  single    0.850  0.020  0.980
 SBV  O23  H50  single    0.850  0.020  0.980
 SBV  O2P  H51  single    0.850  0.020  0.980
 SBV  O3   H52  single    0.850  0.020  0.980
 SBV  O43  H53  single    0.850  0.020  0.980
 SBV  O52  H54  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
 SBV  C4A  C4   C3   119.64  3.000
 SBV  C4A  C4   C5   123.24  3.000
 SBV  C3   C4   C5   116.98  3.000
 SBV  C5A  C5   C6   118.69  3.000
 SBV  C5A  C5   C4   122.84  3.000
 SBV  C6   C5   C4   118.46  3.000
 SBV  H1   C6   N1   116.36  3.000
 SBV  H1   C6   C5   119.78  3.000
 SBV  N1   C6   C5   123.85  3.000
 SBV  H2   C11  O51  105.51  3.000
 SBV  H2   C11  O11  110.03  3.000
 SBV  O51  C11  O11  111.29  3.000
 SBV  H2   C11  C21  109.41  3.000
 SBV  O11  C11  C21  108.28  3.000
 SBV  O51  C11  C21  112.29  3.000
 SBV  H3   C12  N12  106.79  3.000
 SBV  H3   C12  C62  107.76  3.000
 SBV  N12  C12  C62  109.47  3.000
 SBV  H3   C12  C22  108.65  3.000
 SBV  N12  C12  C22  113.89  3.000
 SBV  C62  C12  C22  110.06  3.000
 SBV  H4   C13  O62  110.51  3.000
 SBV  H4   C13  O53  105.55  3.000
 SBV  O62  C13  O53  112.06  3.000
 SBV  H4   C13  C23  109.66  3.000
 SBV  O62  C13  C23  108.61  3.000
 SBV  O53  C13  C23  110.42  3.000
 SBV  C2   N1   C6   119.04  3.000
 SBV  O3   C3   C2   116.27  3.000
 SBV  O3   C3   C4   123.18  3.000
 SBV  C2   C3   C4   120.52  3.000
 SBV  C2A  C2   C3   120.58  3.000
 SBV  C3   C2   N1   121.09  3.000
 SBV  C2A  C2   N1   118.32  3.000
 SBV  H5   C21  N21  107.33  3.000
 SBV  H5   C21  C31  108.93  3.000
 SBV  N21  C21  C31  113.89  3.000
 SBV  H5   C21  C11  105.94  3.000
 SBV  C31  C21  C11  111.17  3.000
 SBV  N21  C21  C11  109.20  3.000
 SBV  H7   C22  H6   106.69  3.000
 SBV  H7   C22  C32  109.36  3.000
 SBV  H6   C22  C32  109.60  3.000
 SBV  H7   C22  C12  109.68  3.000
 SBV  H6   C22  C12  109.40  3.000
 SBV  C32  C22  C12  111.97  3.000
 SBV  H8   C23  O23  108.28  3.000
 SBV  H8   C23  C33  107.58  3.000
 SBV  O23  C23  C33  111.36  3.000
 SBV  H8   C23  C13  106.11  3.000
 SBV  O23  C23  C13  112.74  3.000
 SBV  C33  C23  C13  110.47  3.000
 SBV  H11  C2A  H10  107.34  3.000
 SBV  H11  C2A  H9   108.15  3.000
 SBV  H10  C2A  H9   108.53  3.000
 SBV  H11  C2A  C2   110.71  3.000
 SBV  H10  C2A  C2   112.08  3.000
 SBV  H9   C2A  C2   109.90  3.000
 SBV  H13  C31  H12  106.33  3.000
 SBV  H13  C31  C41  110.41  3.000
 SBV  H12  C31  C41  108.97  3.000
 SBV  H13  C31  C21  108.81  3.000
 SBV  H12  C31  C21  109.77  3.000
 SBV  C41  C31  C21  112.36  3.000
 SBV  H14  C32  N32  112.46  3.000
 SBV  H14  C32  C42  107.65  3.000
 SBV  N32  C32  C42  109.40  3.000
 SBV  H14  C32  C22  107.83  3.000
 SBV  N32  C32  C22  109.90  3.000
 SBV  C42  C32  C22  109.53  3.000
 SBV  H15  C33  N33  110.85  3.000
 SBV  H15  C33  C43  108.81  3.000
 SBV  N33  C33  C43  109.27  3.000
 SBV  H15  C33  C23  108.20  3.000
 SBV  N33  C33  C23  109.81  3.000
 SBV  C43  C33  C23  109.88  3.000
 SBV  H17  C41  H16  106.66  3.000
 SBV  H17  C41  C51  109.01  3.000
 SBV  H16  C41  C51  108.75  3.000
 SBV  H17  C41  C31  110.31  3.000
 SBV  H16  C41  C31  110.38  3.000
 SBV  C51  C41  C31  111.59  3.000
 SBV  H18  C42  O11  110.39  3.000
 SBV  H18  C42  C52  108.77  3.000
 SBV  O11  C42  C52  108.99  3.000
 SBV  H18  C42  C32  107.99  3.000
 SBV  O11  C42  C32  107.73  3.000
 SBV  C52  C42  C32  112.97  3.000
 SBV  O43  C43  C83  110.06  3.000
 SBV  C83  C43  C53  108.10  3.000
 SBV  O43  C43  C53  108.14  3.000
 SBV  C83  C43  C33  112.01  3.000
 SBV  C53  C43  C33  110.03  3.000
 SBV  O43  C43  C33  108.44  3.000
 SBV  H20  C4A  H19  104.57  3.000
 SBV  H20  C4A  N61  108.09  3.000
 SBV  H19  C4A  N61  108.46  3.000
 SBV  H20  C4A  C4   110.48  3.000
 SBV  H19  C4A  C4   110.32  3.000
 SBV  N61  C4A  C4   114.41  3.000
 SBV  H21  C51  O51  108.36  3.000
 SBV  H21  C51  C61  108.49  3.000
 SBV  O51  C51  C61  107.09  3.000
 SBV  H21  C51  C41  109.02  3.000
 SBV  O51  C51  C41  112.26  3.000
 SBV  C61  C51  C41  111.50  3.000
 SBV  H22  C52  O52  111.30  3.000
 SBV  H22  C52  C62  107.43  3.000
 SBV  O52  C52  C62  108.12  3.000
 SBV  H22  C52  C42  107.15  3.000
 SBV  C62  C52  C42  111.53  3.000
 SBV  O52  C52  C42  111.26  3.000
 SBV  H24  C53  H23  107.08  3.000
 SBV  H24  C53  O53  110.85  3.000
 SBV  H23  C53  O53  106.30  3.000
 SBV  H24  C53  C43  109.17  3.000
 SBV  H23  C53  C43  109.52  3.000
 SBV  O53  C53  C43  113.68  3.000
 SBV  H26  C5A  H25  107.41  3.000
 SBV  H26  C5A  O4P  109.51  3.000
 SBV  H25  C5A  O4P  110.49  3.000
 SBV  H26  C5A  C5   109.59  3.000
 SBV  H25  C5A  C5   111.06  3.000
 SBV  O4P  C5A  C5   108.76  3.000
 SBV  H28  C61  H27  106.58  3.000
 SBV  H28  C61  N61  113.67  3.000
 SBV  H27  C61  N61  108.42  3.000
 SBV  H28  C61  C51  108.30  3.000
 SBV  H27  C61  C51  108.18  3.000
 SBV  N61  C61  C51  111.45  3.000
 SBV  H29  C62  O62  110.29  3.000
 SBV  H29  C62  C52  108.58  3.000
 SBV  O62  C62  C52  108.96  3.000
 SBV  H29  C62  C12  108.51  3.000
 SBV  O62  C62  C12  109.11  3.000
 SBV  C52  C62  C12  111.39  3.000
 SBV  H32  C83  H31  107.39  3.000
 SBV  H32  C83  H30  107.96  3.000
 SBV  H31  C83  H30  107.86  3.000
 SBV  H32  C83  C43  110.51  3.000
 SBV  H31  C83  C43  111.07  3.000
 SBV  H30  C83  C43  111.86  3.000
 SBV  H37  N12  H36  105.78  3.000
 SBV  H37  N12  C12  109.94  3.000
 SBV  H36  N12  C12  109.60  3.000
 SBV  H40  N21  H39  106.13  3.000
 SBV  H40  N21  C21  110.20  3.000
 SBV  H39  N21  C21  110.70  3.000
 SBV  H43  N32  H42  105.74  3.000
 SBV  H43  N32  C32  109.62  3.000
 SBV  H42  N32  C32  109.48  3.000
 SBV  H45  N33  C93  107.82  3.000
 SBV  H45  N33  C33  109.59  3.000
 SBV  C93  N33  C33  114.94  3.000
 SBV  H47  N61  C61  109.19  3.000
 SBV  H47  N61  C4A  110.32  3.000
 SBV  C61  N61  C4A  114.03  3.000
 SBV  C42  O11  C11  118.59  3.000
 SBV  H49  O1P  P    114.17  3.000
 SBV  H50  O23  C23  111.01  3.000
 SBV  H51  O2P  P    114.33  3.000
 SBV  H52  O3   C3   111.62  3.000
 SBV  H53  O43  C43  104.11  3.000
 SBV  P    O4P  C5A  121.74  3.000
 SBV  C51  O51  C11  118.79  3.000
 SBV  H54  O52  C52  109.13  3.000
 SBV  C53  O53  C13  114.06  3.000
 SBV  C62  O62  C13  119.07  3.000
 SBV  O4P  P    O3P  109.93  3.000
 SBV  O4P  P    O2P  106.81  3.000
 SBV  O3P  P    O2P  117.84  3.000
 SBV  O2P  P    O1P   96.47  3.000
 SBV  O4P  P    O1P  106.94  3.000
 SBV  O3P  P    O1P  117.54  3.000
 SBV  H35  C93  H34  107.49  3.000
 SBV  H35  C93  H33  107.96  3.000
 SBV  H34  C93  H33  107.25  3.000
 SBV  H35  C93  N33  113.44  3.000
 SBV  H34  C93  N33  111.09  3.000
 SBV  H33  C93  N33  109.38  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
 SBV  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 SBV  CONST_02  N1   C2   C3   C4      0.00   0.0  0
 SBV  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 SBV  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 SBV  CONST_05  C3   C2   N1   C6      0.00   0.0  0
 SBV  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 SBV  CONST_07  C2A  C2   C3   C4    180.00   0.0  0
 SBV  CONST_08  O3   C3   C4   C5    180.00   0.0  0
 SBV  CONST_09  C2A  C2   N1   C6    180.00   0.0  0
 SBV  CONST_10  C4A  C4   C5   C6    180.00   0.0  0
 SBV  CONST_11  C5A  C5   C6   N1    180.00   0.0  0
 SBV  CONST_12  O3   C3   C2   N1    180.00   0.0  0
 SBV  CONST_13  C5A  C5   C4   C3    180.00   0.0  0
 SBV  CONST_14  C4A  C4   C3   C2    180.00   0.0  0
 SBV  CONST_15  H1   C6   C5   C4    180.00   0.0  0
 SBV  CONST_16  H1   C6   N1   C2    180.00   0.0  0
 SBV  Var_01    C43  C53  O53  C13    57.70  30.0  1
 SBV  Var_02    C51  C41  C31  C21   -29.60  30.0  1
 SBV  Var_03    H23  C53  O53  C13   178.26  30.0  1
 SBV  Var_04    H24  C53  O53  C13   -65.71  30.0  1
 SBV  Var_05    H16  C41  C31  C21  -150.64  30.0  1
 SBV  Var_06    H17  C41  C31  C21    91.74  30.0  1
 SBV  Var_07    H12  C31  C41  C51  -151.48  30.0  1
 SBV  Var_08    H13  C31  C41  C51    92.08  30.0  1
 SBV  Var_09    O4P  C5A  C5   C4     70.39  30.0  2
 SBV  Var_10    N61  C4A  C4   C5    108.58  30.0  2
 SBV  Var_11    O4P  C5A  C5   C6   -110.26  30.0  2
 SBV  Var_12    N61  C4A  C4   C3    -66.87  30.0  2
 SBV  Var_13    H25  C5A  C5   C4    -51.41  30.0  2
 SBV  Var_14    H26  C5A  C5   C4   -169.92  30.0  2
 SBV  Var_15    H19  C4A  C4   C5   -128.80  30.0  2
 SBV  Var_16    H20  C4A  C4   C5    -13.67  30.0  2
 SBV  Var_17    H25  C5A  C5   C6    127.94  30.0  2
 SBV  Var_18    H26  C5A  C5   C6      9.43  30.0  2
 SBV  Var_19    H9   C2A  C2   N1      5.15  30.0  2
 SBV  Var_20    H10  C2A  C2   N1    125.92  30.0  2
 SBV  Var_21    H11  C2A  C2   N1   -114.26  30.0  2
 SBV  Var_22    H9   C2A  C2   C3   -175.97  30.0  2
 SBV  Var_23    H10  C2A  C2   C3    -55.20  30.0  2
 SBV  Var_24    H11  C2A  C2   C3     64.62  30.0  2
 SBV  Var_25    H19  C4A  C4   C3     55.74  30.0  2
 SBV  Var_26    H20  C4A  C4   C3    170.88  30.0  2
 SBV  Var_27    C61  N61  C4A  C4    -61.17  30.0  3
 SBV  Var_28    P    O4P  C5A  C5   -167.59  30.0  1
 SBV  Var_29    C51  C61  N61  C4A   178.84  30.0  3
 SBV  Var_30    H47  N61  C4A  C4     62.12  30.0  3
 SBV  Var_31    H33  C93  N33  C33   175.56  30.0  3
 SBV  Var_32    H34  C93  N33  C33   -66.24  30.0  3
 SBV  Var_33    H35  C93  N33  C33    54.98  30.0  3
 SBV  Var_34    H47  N61  C61  C51    54.94  30.0  1
 SBV  Var_35    O3P  P    O4P  C5A  -176.59  30.0  3
 SBV  Var_36    O2P  P    O4P  C5A   -47.66  30.0  3
 SBV  Var_37    O1P  P    O4P  C5A    54.76  30.0  3
 SBV  Var_38    H27  C61  N61  C4A   -62.20  30.0  3
 SBV  Var_39    H28  C61  N61  C4A    56.12  30.0  3
 SBV  Var_40    H19  C4A  N61  C61   175.21  30.0  3
 SBV  Var_41    H20  C4A  N61  C61    62.37  30.0  3
 SBV  Var_42    H25  C5A  O4P  P     -45.44  30.0  3
 SBV  Var_43    H26  C5A  O4P  P      72.67  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
 SBV  chir_01  C11  O51  C21  O11  negativ
 SBV  chir_02  C12  N12  C62  C22  negativ
 SBV  chir_03  C13  O53  O62  C23  positiv
 SBV  chir_04  C21  C11  N21  C31  positiv
 SBV  chir_05  C23  C13  C33  O23  negativ
 SBV  chir_06  C32  N32  C42  C22  positiv
 SBV  chir_07  C33  C43  N33  C23  positiv
 SBV  chir_08  C42  O11  C52  C32  negativ
 SBV  chir_09  C43  C53  C83  C33  negativ
 SBV  chir_10  C51  C61  O51  C41  positiv
 SBV  chir_11  C52  O52  C42  C62  negativ
 SBV  chir_12  C62  O62  C12  C52  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
 SBV  plan-1  C4   0.020
 SBV  plan-1  C5   0.020
 SBV  plan-1  C6   0.020
 SBV  plan-1  N1   0.020
 SBV  plan-1  C3   0.020
 SBV  plan-1  C2   0.020
 SBV  plan-1  C2A  0.020
 SBV  plan-1  C4A  0.020
 SBV  plan-1  C5A  0.020
 SBV  plan-1  O3   0.020
 SBV  plan-1  H1   0.020

