# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 20:14:12 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
#
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
 1ZZ  1ZZ  5'-O-[(S)-(dodecanoyloxy)(hydroxy)phosphoryl]adenosine  ligand  72  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1ZZ
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
 1ZZ  P     P  P     0   1.473    0.4115   2.4506  -1.4879
 1ZZ  C1    C  CH3   0  -0.663  -15.0185  -2.8852   1.3930
 1ZZ  N1    N  NR5   0  -0.538    5.1436  -1.0163   0.3542
 1ZZ  O1    O  O     0  -0.405   -2.3685   2.5255  -2.2354
 1ZZ  C2    C  CH2   0  -0.419  -14.1076  -1.9512   0.6081
 1ZZ  N2    N  N     0  -0.450    5.3474  -2.1131  -1.5775
 1ZZ  O2    O  O2    0  -0.581   -0.8605   1.6756  -0.8203
 1ZZ  C3    C  CH2   0  -0.406  -12.6360  -2.1192   0.9666
 1ZZ  N3    N  N     0  -0.458    6.9696  -2.0309   1.5829
 1ZZ  O3    O  O     0  -0.681    0.7025   2.1501  -2.8960
 1ZZ  C4    C  CH2   0  -0.411  -11.7137  -1.1873   0.1903
 1ZZ  N4    N  N     0  -0.473    8.1393  -3.6493   0.2728
 1ZZ  O4    O  OH1   0  -0.727    0.1838   4.0036  -1.2570
 1ZZ  C5    C  CH2   0  -0.411  -10.2450  -1.3486   0.5622
 1ZZ  N5    N  NH2   0  -0.816    7.5804  -4.1907  -1.8983
 1ZZ  O5    O  O2    0  -0.578    1.4588   1.9459  -0.4026
 1ZZ  C6    C  CH2   0  -0.412   -9.3199  -0.4163  -0.2103
 1ZZ  O6    O  O2    0  -0.493    3.4271   0.4326   0.9562
 1ZZ  C7    C  CH2   0  -0.412   -7.8533  -0.5765   0.1699
 1ZZ  O7    O  OH1   0  -0.662    5.3740   1.4804   2.9546
 1ZZ  C8    C  CH2   0  -0.413   -6.9245   0.3528  -0.6017
 1ZZ  O8    O  OH1   0  -0.654    5.3586   3.3973   0.9618
 1ZZ  C9    C  CH2   0  -0.417   -5.4614   0.1909  -0.2106
 1ZZ  C10   C  CH2   0  -0.422   -4.5328   1.1136  -0.9903
 1ZZ  C11   C  CH2   0  -0.584   -3.0849   0.9374  -0.5629
 1ZZ  C12   C  C     0   0.617   -2.1239   1.8024  -1.3147
 1ZZ  C13   C  CH2   0  -0.177    2.8584   2.1971  -0.5821
 1ZZ  C14   C  CH1   0   0.003    3.5658   1.8254   0.6939
 1ZZ  C15   C  CH1   0  -0.039    5.0715   2.0708   0.6280
 1ZZ  C16   C  CH1   0  -0.047    5.5886   1.0445   1.6418
 1ZZ  C17   C  CH1   0   0.177    4.6342  -0.1210   1.3878
 1ZZ  C18   C  CR15  0   0.103    4.6731  -1.2194  -0.9142
 1ZZ  C19   C  CR56  0  -0.001    6.3134  -2.5312  -0.7014
 1ZZ  C20   C  CR56  0   0.487    6.2003  -1.8649   0.5084
 1ZZ  C21   C  CR16  0   0.039    7.9064  -2.9396   1.3740
 1ZZ  C22   C  CR6   0   0.458    7.3561  -3.4720  -0.7971
 1ZZ  H1    H  HCH3  0   0.215  -14.9154  -2.7253   2.4680
 1ZZ  H1A   H  HCH3  0   0.226  -16.0676  -2.7331   1.1367
 1ZZ  H1B   H  HCH3  0   0.216  -14.7790  -3.9312   1.1923
 1ZZ  H2    H  HCH2  0   0.210  -14.2414  -2.1251  -0.4642
 1ZZ  H2A   H  HCH2  0   0.209  -14.4068  -0.9135   0.7862
 1ZZ  H3    H  HCH2  0   0.205  -12.5045  -1.9465   2.0406
 1ZZ  H3A   H  HCH2  0   0.205  -12.3362  -3.1580   0.7879
 1ZZ  H4    H  HCH2  0   0.206  -11.8382  -1.3656  -0.8836
 1ZZ  H4A   H  HCH2  0   0.205  -12.0196  -0.1493   0.3632
 1ZZ  HO4   H  HOH1  0   0.505    0.0445   4.2927  -0.3442
 1ZZ  H5    H  HCH2  0   0.206  -10.1221  -1.1712   1.6364
 1ZZ  H5A   H  HCH2  0   0.206   -9.9389  -2.3865   0.3894
 1ZZ  HN5   H  HNH2  0   0.403    8.3808  -4.7970  -1.9511
 1ZZ  HN5A  H  HNH2  0   0.411    7.0542  -4.0254  -2.7382
 1ZZ  HO7   H  HOH1  0   0.454    5.5995   2.4177   2.9981
 1ZZ  H8    H  HCH2  0   0.210   -7.0366   0.1682  -1.6756
 1ZZ  H8A   H  HCH2  0   0.209   -7.2317   1.3915  -0.4372
 1ZZ  HO8   H  HOH1  0   0.471    6.2344   3.6212   0.6306
 1ZZ  H9    H  HCH2  0   0.215   -5.3492   0.3821   0.8620
 1ZZ  H9A   H  HCH2  0   0.214   -5.1559  -0.8492  -0.3686
 1ZZ  H10   H  HCH2  0   0.231   -4.6330   0.9113  -2.0596
 1ZZ  H10A  H  HCH2  0   0.230   -4.8384   2.1523  -0.8377
 1ZZ  H11   H  HCH2  0   0.286   -2.9649   1.1431   0.5051
 1ZZ  H11A  H  HCH2  0   0.289   -2.7636  -0.1015  -0.6971
 1ZZ  H13   H  HCH2  0   0.247    3.2363   1.6190  -1.4288
 1ZZ  H13A  H  HCH2  0   0.266    3.0415   3.2559  -0.7843
 1ZZ  H14   H  HCH1  0   0.261    3.1350   2.3978   1.5241
 1ZZ  H15   H  HCH1  0   0.252    5.4548   1.8122  -0.3683
 1ZZ  H16   H  HCH1  0   0.267    6.6348   0.7695   1.4646
 1ZZ  H17   H  HCH1  0   0.289    4.4801  -0.7173   2.2913
 1ZZ  H18   H  HCR5  0   0.293    3.8163  -0.6901  -1.2982
 1ZZ  H21   H  HCR6  0   0.253    8.5752  -3.1361   2.2050
 1ZZ  H6    H  HCH2  0   0.207   -9.4385  -0.5962  -1.2846
 1ZZ  H34   H  HCH2  0   0.206   -9.6276   0.6216  -0.0404
 1ZZ  H7    H  HCH2  0   0.207   -7.7357  -0.3954   1.2440
 1ZZ  H36   H  HCH2  0   0.207   -7.5464  -1.6149   0.0017

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
 1ZZ  P    O3    double    1.469  0.020  1.469
 1ZZ  P    O4    single    1.586  0.020  1.586
 1ZZ  N1   C17   single    1.459  0.020  1.459
 1ZZ  N1   C18   aromatic  1.368  0.020  1.368
 1ZZ  O1   C12   double    1.196  0.020  1.196
 1ZZ  C2   C1    single    1.523  0.020  1.523
 1ZZ  N2   C18   aromatic  1.301  0.020  1.301
 1ZZ  O2   P     single    1.632  0.020  1.632
 1ZZ  C3   C2    single    1.524  0.020  1.524
 1ZZ  N3   C20   aromatic  1.332  0.020  1.332
 1ZZ  C4   C3    single    1.524  0.020  1.524
 1ZZ  N4   C21   aromatic  1.331  0.020  1.331
 1ZZ  N4   C22   aromatic  1.338  0.020  1.338
 1ZZ  C5   C4    single    1.524  0.020  1.524
 1ZZ  N5   C22   single    1.334  0.020  1.334
 1ZZ  O5   P     single    1.590  0.020  1.590
 1ZZ  C6   C5    single    1.524  0.020  1.524
 1ZZ  O6   C14   single    1.424  0.020  1.424
 1ZZ  C7   C6    single    1.524  0.020  1.524
 1ZZ  O7   C16   single    1.400  0.020  1.400
 1ZZ  C8   C7    single    1.524  0.020  1.524
 1ZZ  C8   C9    single    1.523  0.020  1.523
 1ZZ  C9   C10   single    1.524  0.020  1.524
 1ZZ  C10  C11   single    1.520  0.020  1.520
 1ZZ  C12  O2    single    1.363  0.020  1.363
 1ZZ  C12  C11   single    1.496  0.020  1.496
 1ZZ  C13  O5    single    1.433  0.020  1.433
 1ZZ  C14  C13   single    1.506  0.020  1.506
 1ZZ  C15  O8    single    1.398  0.020  1.398
 1ZZ  C15  C14   single    1.527  0.020  1.527
 1ZZ  C16  C15   single    1.533  0.020  1.533
 1ZZ  C16  C17   single    1.528  0.020  1.528
 1ZZ  C17  O6    single    1.396  0.020  1.396
 1ZZ  C19  N2    aromatic  1.370  0.020  1.370
 1ZZ  C19  C20   aromatic  1.386  0.020  1.386
 1ZZ  C20  N1    aromatic  1.364  0.020  1.364
 1ZZ  C21  N3    aromatic  1.322  0.020  1.322
 1ZZ  C22  C19   aromatic  1.408  0.020  1.408
 1ZZ  C1   H1    single    0.970  0.020  1.090
 1ZZ  C1   H1A   single    0.970  0.020  1.090
 1ZZ  C1   H1B   single    0.970  0.020  1.090
 1ZZ  C2   H2    single    0.970  0.020  1.090
 1ZZ  C2   H2A   single    0.970  0.020  1.090
 1ZZ  C3   H3    single    0.970  0.020  1.090
 1ZZ  C3   H3A   single    0.970  0.020  1.090
 1ZZ  C4   H4    single    0.970  0.020  1.090
 1ZZ  C4   H4A   single    0.970  0.020  1.090
 1ZZ  O4   HO4   single    0.850  0.020  0.980
 1ZZ  C5   H5    single    0.970  0.020  1.090
 1ZZ  C5   H5A   single    0.970  0.020  1.090
 1ZZ  N5   HN5   single    0.860  0.020  1.020
 1ZZ  N5   HN5A  single    0.860  0.020  1.020
 1ZZ  O7   HO7   single    0.850  0.020  0.980
 1ZZ  C8   H8    single    0.970  0.020  1.090
 1ZZ  C8   H8A   single    0.970  0.020  1.090
 1ZZ  O8   HO8   single    0.850  0.020  0.980
 1ZZ  C9   H9    single    0.970  0.020  1.090
 1ZZ  C9   H9A   single    0.970  0.020  1.090
 1ZZ  C10  H10   single    0.970  0.020  1.090
 1ZZ  C10  H10A  single    0.970  0.020  1.090
 1ZZ  C11  H11   single    0.970  0.020  1.090
 1ZZ  C11  H11A  single    0.970  0.020  1.090
 1ZZ  C13  H13   single    0.970  0.020  1.090
 1ZZ  C13  H13A  single    0.970  0.020  1.090
 1ZZ  C14  H14   single    0.970  0.020  1.090
 1ZZ  C15  H15   single    0.970  0.020  1.090
 1ZZ  C16  H16   single    0.970  0.020  1.090
 1ZZ  C17  H17   single    0.970  0.020  1.090
 1ZZ  C18  H18   single    0.930  0.020  1.080
 1ZZ  C21  H21   single    0.930  0.020  1.080
 1ZZ  C6   H6    single    0.970  0.020  1.090
 1ZZ  C6   H34   single    0.970  0.020  1.090
 1ZZ  C7   H7    single    0.970  0.020  1.090
 1ZZ  C7   H36   single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 1ZZ  O5    P    O4   107.81  3.000
 1ZZ  O5    P    O3   117.31  3.000
 1ZZ  O4    P    O3   111.61  3.000
 1ZZ  O5    P    O2    94.78  3.000
 1ZZ  O4    P    O2   107.06  3.000
 1ZZ  O3    P    O2   116.70  3.000
 1ZZ  H1B   C1   H1A  107.54  3.000
 1ZZ  H1B   C1   H1   107.50  3.000
 1ZZ  H1A   C1   H1   107.57  3.000
 1ZZ  H1B   C1   C2   111.21  3.000
 1ZZ  H1A   C1   C2   111.64  3.000
 1ZZ  H1    C1   C2   111.18  3.000
 1ZZ  C20   N1   C18  106.19  3.000
 1ZZ  C20   N1   C17  124.90  3.000
 1ZZ  C18   N1   C17  128.88  3.000
 1ZZ  H2A   C2   H2   106.06  3.000
 1ZZ  H2A   C2   C3   109.28  3.000
 1ZZ  H2    C2   C3   109.33  3.000
 1ZZ  H2A   C2   C1   109.52  3.000
 1ZZ  H2    C2   C1   109.54  3.000
 1ZZ  C3    C2   C1   112.88  3.000
 1ZZ  C19   N2   C18  104.42  3.000
 1ZZ  C12   O2   P    122.00  3.000
 1ZZ  H3A   C3   H3   106.05  3.000
 1ZZ  H3A   C3   C4   109.33  3.000
 1ZZ  H3    C3   C4   109.29  3.000
 1ZZ  H3A   C3   C2   109.29  3.000
 1ZZ  H3    C3   C2   109.21  3.000
 1ZZ  C4    C3   C2   113.40  3.000
 1ZZ  C21   N3   C20  111.56  3.000
 1ZZ  H4A   C4   H4   106.08  3.000
 1ZZ  H4A   C4   C5   109.32  3.000
 1ZZ  H4    C4   C5   109.37  3.000
 1ZZ  H4A   C4   C3   109.27  3.000
 1ZZ  H4    C4   C3   109.34  3.000
 1ZZ  C5    C4   C3   113.23  3.000
 1ZZ  C22   N4   C21  119.25  3.000
 1ZZ  HO4   O4   P    116.78  3.000
 1ZZ  H5A   C5   H5   106.06  3.000
 1ZZ  H5A   C5   C6   109.27  3.000
 1ZZ  H5    C5   C6   109.26  3.000
 1ZZ  H5A   C5   C4   109.33  3.000
 1ZZ  H5    C5   C4   109.29  3.000
 1ZZ  C6    C5   C4   113.37  3.000
 1ZZ  HN5A  N5   HN5  118.17  3.000
 1ZZ  HN5A  N5   C22  120.89  3.000
 1ZZ  HN5   N5   C22  120.14  3.000
 1ZZ  C13   O5   P    120.13  3.000
 1ZZ  H34   C6   H6   106.09  3.000
 1ZZ  H34   C6   C7   109.34  3.000
 1ZZ  H6    C6   C7   109.37  3.000
 1ZZ  H34   C6   C5   109.29  3.000
 1ZZ  H6    C6   C5   109.32  3.000
 1ZZ  C7    C6   C5   113.18  3.000
 1ZZ  C17   O6   C14  111.13  3.000
 1ZZ  H36   C7   H7   106.08  3.000
 1ZZ  H36   C7   C8   109.25  3.000
 1ZZ  H7    C7   C8   109.28  3.000
 1ZZ  H36   C7   C6   109.33  3.000
 1ZZ  H7    C7   C6   109.31  3.000
 1ZZ  C8    C7   C6   113.35  3.000
 1ZZ  HO7   O7   C16  107.99  3.000
 1ZZ  H8A   C8   H8   106.16  3.000
 1ZZ  H8A   C8   C9   109.36  3.000
 1ZZ  H8    C8   C9   109.40  3.000
 1ZZ  H8A   C8   C7   109.35  3.000
 1ZZ  H8    C8   C7   109.34  3.000
 1ZZ  C9    C8   C7   113.00  3.000
 1ZZ  HO8   O8   C15  108.99  3.000
 1ZZ  H9A   C9   H9   106.16  3.000
 1ZZ  H9A   C9   C10  109.34  3.000
 1ZZ  H9    C9   C10  109.45  3.000
 1ZZ  H9A   C9   C8   109.38  3.000
 1ZZ  H9    C9   C8   109.35  3.000
 1ZZ  C10   C9   C8   112.94  3.000
 1ZZ  H10A  C10  H10  106.67  3.000
 1ZZ  H10A  C10  C11  109.71  3.000
 1ZZ  H10   C10  C11  109.94  3.000
 1ZZ  H10A  C10  C9   109.48  3.000
 1ZZ  H10   C10  C9   109.43  3.000
 1ZZ  C11   C10  C9   111.50  3.000
 1ZZ  H11A  C11  H11  105.40  3.000
 1ZZ  H11A  C11  C12  107.37  3.000
 1ZZ  H11   C11  C12  108.14  3.000
 1ZZ  H11A  C11  C10  110.78  3.000
 1ZZ  H11   C11  C10  110.92  3.000
 1ZZ  C12   C11  C10  113.81  3.000
 1ZZ  C11   C12  O2   111.07  3.000
 1ZZ  C11   C12  O1   127.24  3.000
 1ZZ  O2    C12  O1   121.69  3.000
 1ZZ  H13A  C13  H13  108.13  3.000
 1ZZ  H13A  C13  C14  108.49  3.000
 1ZZ  H13   C13  C14  111.32  3.000
 1ZZ  H13A  C13  O5   110.88  3.000
 1ZZ  H13   C13  O5   110.00  3.000
 1ZZ  C14   C13  O5   108.02  3.000
 1ZZ  H14   C14  C15  109.64  3.000
 1ZZ  H14   C14  C13  109.16  3.000
 1ZZ  C15   C14  C13  112.77  3.000
 1ZZ  H14   C14  O6   109.44  3.000
 1ZZ  C15   C14  O6   105.14  3.000
 1ZZ  C13   C14  O6   110.60  3.000
 1ZZ  H15   C15  C16  108.94  3.000
 1ZZ  H15   C15  C14  110.21  3.000
 1ZZ  C16   C15  C14  101.33  3.000
 1ZZ  H15   C15  O8   111.62  3.000
 1ZZ  C16   C15  O8   114.10  3.000
 1ZZ  C14   C15  O8   110.17  3.000
 1ZZ  H16   C16  C17  112.21  3.000
 1ZZ  H16   C16  C15  112.52  3.000
 1ZZ  C17   C16  C15  100.96  3.000
 1ZZ  H16   C16  O7   112.09  3.000
 1ZZ  C17   C16  O7   107.32  3.000
 1ZZ  C15   C16  O7   111.11  3.000
 1ZZ  H17   C17  C16  111.51  3.000
 1ZZ  H17   C17  O6   110.48  3.000
 1ZZ  C16   C17  O6   106.80  3.000
 1ZZ  H17   C17  N1   107.45  3.000
 1ZZ  O6    C17  N1   109.03  3.000
 1ZZ  C16   C17  N1   111.57  3.000
 1ZZ  H18   C18  N2   124.59  3.000
 1ZZ  H18   C18  N1   122.06  3.000
 1ZZ  N2    C18  N1   113.35  3.000
 1ZZ  C22   C19  C20  116.18  3.000
 1ZZ  C22   C19  N2   133.08  3.000
 1ZZ  C20   C19  N2   110.74  3.000
 1ZZ  C19   C20  N3   126.67  3.000
 1ZZ  C19   C20  N1   105.29  3.000
 1ZZ  N3    C20  N1   128.04  3.000
 1ZZ  H21   C21  N4   115.43  3.000
 1ZZ  H21   C21  N3   116.13  3.000
 1ZZ  N4    C21  N3   128.43  3.000
 1ZZ  C19   C22  N5   122.73  3.000
 1ZZ  C19   C22  N4   117.90  3.000
 1ZZ  N5    C22  N4   119.37  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
 1ZZ  CONST_01  C19   N2   C18  N1      0.00   0.0  0
 1ZZ  CONST_02  C21   N3   C20  N1    180.00   0.0  0
 1ZZ  CONST_03  N2    C19  C20  N1      0.00   0.0  0
 1ZZ  CONST_04  C22   C19  C20  N1    180.00   0.0  0
 1ZZ  CONST_05  C20   N1   C18  N2      0.00   0.0  0
 1ZZ  CONST_06  N3    C20  C19  N2    180.00   0.0  0
 1ZZ  CONST_07  N4    C22  C19  N2    180.00   0.0  0
 1ZZ  CONST_08  C22   C19  C20  N3      0.00   0.0  0
 1ZZ  CONST_09  C18   N1   C20  N3    180.00   0.0  0
 1ZZ  CONST_10  C22   N4   C21  N3      0.00   0.0  0
 1ZZ  CONST_11  C20   N3   C21  N4      0.00   0.0  0
 1ZZ  CONST_12  C20   C19  C22  N4      0.00   0.0  0
 1ZZ  CONST_13  C19   C20  N1   C18     0.00   0.0  0
 1ZZ  CONST_14  C20   C19  N2   C18     0.00   0.0  0
 1ZZ  CONST_15  C22   C19  N2   C18   180.00   0.0  0
 1ZZ  CONST_16  C21   N3   C20  C19     0.00   0.0  0
 1ZZ  CONST_17  C21   N4   C22  C19     0.00   0.0  0
 1ZZ  CONST_18  C17   N1   C18  N2    180.00   0.0  0
 1ZZ  CONST_19  C17   N1   C20  N3      0.00   0.0  0
 1ZZ  CONST_20  C19   C20  N1   C17   180.00   0.0  0
 1ZZ  CONST_21  N5    C22  C19  N2      0.00   0.0  0
 1ZZ  CONST_22  C21   N4   C22  N5    180.00   0.0  0
 1ZZ  CONST_23  C20   C19  C22  N5    180.00   0.0  0
 1ZZ  CONST_24  H18   C18  N1   C17     0.00   0.0  0
 1ZZ  CONST_25  H21   C21  N3   C20   180.00   0.0  0
 1ZZ  CONST_26  HN5   N5   C22  N4      0.00   0.0  0
 1ZZ  CONST_27  HN5A  N5   C22  N4    180.00   0.0  0
 1ZZ  Var_01    C14   C13  O5   P     170.34  30.0  1
 1ZZ  Var_02    O1    C12  O2   P      -2.61  30.0  1
 1ZZ  Var_03    C4    C3   C2   C1   -179.85  30.0  1
 1ZZ  Var_04    C10   C11  C12  O1     -4.84  30.0  3
 1ZZ  Var_05    C5    C4   C3   C2    179.40  30.0  1
 1ZZ  Var_06    C6    C5   C4   C3   -179.89  30.0  1
 1ZZ  Var_07    C7    C6   C5   C4    179.72  30.0  1
 1ZZ  Var_08    C8    C7   C6   C5    179.93  30.0  1
 1ZZ  Var_09    C9    C8   C7   C6    179.72  30.0  1
 1ZZ  Var_10    C10   C9   C8   C7    179.58  30.0  3
 1ZZ  Var_11    C11   C10  C9   C8    179.31  30.0  3
 1ZZ  Var_12    C12   C11  C10  C9    178.94  30.0  3
 1ZZ  Var_13    H1    C1   C2   C3     58.63  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
 1ZZ  chir_02  C14  O6  C13  C15  positiv
 1ZZ  chir_03  C15  O8  C14  C16  positiv
 1ZZ  chir_04  C16  O7  C15  C17  positiv
 1ZZ  chir_05  C17  O6  N1   C16  negativ
 1ZZ  chir_06  P    O4  O2   O5   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
 1ZZ  plan-1  N1    0.020
 1ZZ  plan-1  N2    0.020
 1ZZ  plan-1  N3    0.020
 1ZZ  plan-1  N4    0.020
 1ZZ  plan-1  N5    0.020
 1ZZ  plan-1  C17   0.020
 1ZZ  plan-1  C18   0.020
 1ZZ  plan-1  C19   0.020
 1ZZ  plan-1  C20   0.020
 1ZZ  plan-1  C21   0.020
 1ZZ  plan-1  C22   0.020
 1ZZ  plan-1  H18   0.020
 1ZZ  plan-1  H21   0.020
 1ZZ  plan-2  N5    0.020
 1ZZ  plan-2  C22   0.020
 1ZZ  plan-2  HN5   0.020
 1ZZ  plan-2  HN5A  0.020
 1ZZ  plan-3  O1    0.020
 1ZZ  plan-3  O2    0.020
 1ZZ  plan-3  C11   0.020
 1ZZ  plan-3  C12   0.020

