# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 22:23:27 2022
#   Inital geometry file: a 245 line input string
#   Ligand name: 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)Cc2ccccc2
#
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
 UZZ  UZZ  "1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine"
  ligand  105  50  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UZZ
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
 UZZ  N1   N  N     0  -0.699   2.5123   -5.2017  -21.1446
 UZZ  C7   C  C     0   0.585   9.1667   -5.3692  -14.9152
 UZZ  C8   C  CH1   0  -0.250   8.4012   -4.8838  -13.6800
 UZZ  N2   N  NH2   0  -0.874   2.6187   -6.2826  -19.0319
 UZZ  C9   C  CH2   0  -0.440   8.6777   -5.7297  -12.4439
 UZZ  O1   O  O     0  -0.479   4.5361  -11.1390  -18.5644
 UZZ  C1   C  CH1   0  -0.179   5.3588   -5.6536  -18.9144
 UZZ  O5   O  O     0  -0.484   9.3794   -6.5550  -15.1163
 UZZ  C5   C  CH2   0  -0.431   8.9537   -4.3337  -18.1657
 UZZ  C6   C  CH2   0  -0.304  10.0171   -4.5912  -17.1018
 UZZ  N3   N  NH1   0  -0.626   9.5190   -4.3846  -15.7580
 UZZ  C4   C  CH2   0  -0.435   7.7382   -5.2424  -18.0360
 UZZ  O4   O  O     0  -0.488   6.8308   -2.7078  -14.5464
 UZZ  C3   C  CH2   0  -0.454   6.7232   -4.9930  -19.1440
 UZZ  O3   O  O     0  -0.483   3.2643   -5.8290  -16.0464
 UZZ  C2   C  C     0   0.518   3.1433   -5.5566  -20.0880
 UZZ  N4   N  NH2   0  -0.797   7.0414   -2.2143   -9.2428
 UZZ  N    N  NH1   0  -0.653   4.4809   -5.2842  -19.9934
 UZZ  C    C  C     0   0.545   5.5075   -7.1660  -18.7601
 UZZ  O    O  O     0  -0.490   5.7491   -7.6752  -17.6720
 UZZ  C10  C  CH2   0  -0.431   7.8070   -5.3659  -11.2435
 UZZ  C11  C  CH2   0  -0.444   7.8750   -3.9045  -10.8184
 UZZ  C12  C  CH2   0  -0.267   7.0386   -3.6313   -9.5786
 UZZ  C13  C  C     0   0.569   6.3089   -3.8004  -14.3772
 UZZ  C14  C  CH1   0  -0.229   4.8078   -3.9778  -14.6019
 UZZ  C15  C  CH2   0  -0.413   4.0198   -2.8121  -13.9986
 UZZ  C16  C  CH2   0  -0.453   4.0713   -2.7347  -12.4775
 UZZ  C17  C  CH2   0  -0.421   3.3586   -1.5004  -11.9431
 UZZ  C18  C  CH2   0  -0.280   3.3520   -1.4448  -10.4241
 UZZ  C19  C  C     0   0.609   3.5326   -6.0616  -14.8758
 UZZ  C20  C  CH1   0  -0.381   2.9843   -7.2777  -14.1537
 UZZ  C21  C  CH2   0  -0.494   1.4518   -7.2210  -14.1664
 UZZ  C22  C  CR6   0   0.116   0.9522   -5.9481  -13.5360
 UZZ  C23  C  CR16  0  -0.305   1.0701   -5.7540  -12.1597
 UZZ  C24  C  CR16  0  -0.236   0.6735   -4.5621  -11.5708
 UZZ  C25  C  CR16  0  -0.266   0.1499   -3.5391  -12.3523
 UZZ  C26  C  CR16  0  -0.238   0.0235   -3.7221  -13.7222
 UZZ  C27  C  CR16  0  -0.305   0.4221   -4.9181  -14.3076
 UZZ  C28  C  CH2   0  -0.307   3.5530   -8.5883  -14.7171
 UZZ  C29  C  C     0   0.517   2.3055   -9.7136  -16.5139
 UZZ  C30  C  CH2   0  -0.405   2.1437   -9.8401  -18.0264
 UZZ  C31  C  C     0   0.505   4.3623  -10.0122  -18.9992
 UZZ  C32  C  CH2   0  -0.391   5.4438   -9.3338  -19.8329
 UZZ  N10  N  NH1   0  -0.627   5.3647   -7.8989  -19.8731
 UZZ  N5   N  NH1   0  -0.633   6.9896   -4.8948  -14.0073
 UZZ  N6   N  NH2   0  -0.797   2.6496   -0.2612   -9.9473
 UZZ  N7   N  NH1   0  -0.657   4.3199   -5.2560  -14.1358
 UZZ  N8   N  NH1   0  -0.631   3.2464   -8.8566  -16.0981
 UZZ  N9   N  NH1   0  -0.659   3.2220   -9.3225  -18.8220
 UZZ  O2   O  O     0  -0.498   1.5696  -10.3483  -15.7720
 UZZ  H1   H  H     0   0.319   1.5299   -5.4359  -21.0727
 UZZ  H2   H  HCH1  0   0.280   8.6751   -3.8480  -13.4745
 UZZ  H3   H  HNH2  0   0.419   2.9336   -6.0493  -18.0970
 UZZ  H4   H  HNH2  0   0.395   1.6116   -6.3478  -19.0531
 UZZ  H5   H  HCH2  0   0.240   8.5372   -6.7863  -12.6829
 UZZ  H6   H  HCH2  0   0.241   9.7332   -5.6099  -12.1850
 UZZ  H7   H  HCH1  0   0.279   4.9810   -5.2925  -17.9511
 UZZ  H8   H  HCH2  0   0.230   9.4175   -4.4685  -19.1471
 UZZ  H9   H  HCH2  0   0.225   8.6381   -3.2866  -18.1165
 UZZ  H10  H  HCH2  0   0.244  10.3904   -5.6118  -17.1751
 UZZ  H11  H  HCH2  0   0.253  10.8678   -3.9269  -17.2636
 UZZ  H12  H  HNH1  0   0.396   9.2455   -3.4437  -15.5175
 UZZ  H13  H  HCH2  0   0.228   7.2602   -5.0771  -17.0671
 UZZ  H14  H  HCH2  0   0.228   8.0685   -6.2834  -18.0465
 UZZ  H15  H  HCH2  0   0.242   7.1284   -5.3192  -20.1072
 UZZ  H16  H  HCH2  0   0.251   6.5423   -3.9171  -19.2285
 UZZ  H17  H  HNH2  0   0.345   6.4691   -2.0617   -8.4223
 UZZ  H18  H  HNH2  0   0.338   7.9782   -1.9333   -8.9781
 UZZ  H20  H  HNH1  0   0.393   4.8519   -4.7150  -20.7367
 UZZ  H21  H  HCH2  0   0.219   6.7650   -5.6301  -11.4483
 UZZ  H22  H  HCH2  0   0.229   8.1133   -5.9995  -10.4060
 UZZ  H23  H  HCH2  0   0.216   8.9174   -3.6243  -10.6275
 UZZ  H24  H  HCH2  0   0.223   7.5213   -3.2489  -11.6193
 UZZ  H25  H  HCH2  0   0.209   6.0045   -3.9275   -9.7789
 UZZ  H26  H  HCH2  0   0.191   7.3911   -4.2768   -8.7609
 UZZ  H27  H  HCH1  0   0.312   4.6685   -3.9599  -15.6859
 UZZ  H28  H  HCH2  0   0.237   4.3937   -1.8825  -14.4308
 UZZ  H29  H  HCH2  0   0.243   2.9811   -2.9076  -14.3260
 UZZ  H30  H  HCH2  0   0.217   3.6037   -3.6231  -12.0411
 UZZ  H31  H  HCH2  0   0.231   5.1108   -2.7279  -12.1309
 UZZ  H32  H  HCH2  0   0.214   3.8432   -0.6013  -12.3397
 UZZ  H33  H  HCH2  0   0.216   2.3260   -1.4850  -12.3047
 UZZ  H34  H  HCH2  0   0.208   2.8320   -2.3281  -10.0411
 UZZ  H35  H  HCH2  0   0.190   4.3886   -1.5162  -10.0624
 UZZ  H36  H  HCH1  0   0.272   3.3123   -7.2500  -13.1100
 UZZ  H37  H  HCH2  0   0.255   1.0857   -7.3055  -15.1909
 UZZ  H38  H  HCH2  0   0.259   1.0739   -8.0879  -13.6194
 UZZ  H39  H  HCR6  0   0.248   1.4785   -6.5459  -11.5414
 UZZ  H40  H  HCR6  0   0.251   0.7730   -4.4308  -10.5007
 UZZ  H41  H  HCR6  0   0.253  -0.1585   -2.6075  -11.8954
 UZZ  H42  H  HCR6  0   0.253  -0.3865   -2.9325  -14.3392
 UZZ  H43  H  HCR6  0   0.246   0.3212   -5.0497  -15.3783
 UZZ  H44  H  HCH2  0   0.265   3.1766   -9.4081  -14.1063
 UZZ  H45  H  HCH2  0   0.267   4.6388   -8.5790  -14.6033
 UZZ  H46  H  HCH2  0   0.289   1.2341   -9.3006  -18.2976
 UZZ  H47  H  HCH2  0   0.274   1.9642  -10.8911  -18.2519
 UZZ  H48  H  HCH2  0   0.296   5.3615   -9.7041  -20.8555
 UZZ  H49  H  HCH2  0   0.274   6.4082   -9.6674  -19.4475
 UZZ  H50  H  HNH1  0   0.415   5.1599   -7.4384  -20.7460
 UZZ  H51  H  HNH1  0   0.407   6.4997   -5.7751  -13.9467
 UZZ  H52  H  HNH2  0   0.343   2.6266   -0.2678   -8.9355
 UZZ  H53  H  HNH2  0   0.335   3.1819    0.5630  -10.1991
 UZZ  H55  H  HNH1  0   0.417   4.3681   -5.4412  -13.1446
 UZZ  H56  H  HNH1  0   0.418   3.8220   -8.3975  -16.7871
 UZZ  H57  H  HNH1  0   0.434   3.1307   -8.3725  -19.1696

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
 UZZ  N1   C2   double    1.281  0.020  1.281
 UZZ  N    C2   single    1.368  0.020  1.368
 UZZ  N    C1   single    1.439  0.020  1.439
 UZZ  C32  N10  single    1.438  0.020  1.438
 UZZ  C32  C31  single    1.525  0.020  1.525
 UZZ  N10  C    single    1.340  0.020  1.340
 UZZ  C2   N2   single    1.385  0.020  1.385
 UZZ  C3   C1   single    1.533  0.020  1.533
 UZZ  C3   C4   single    1.523  0.020  1.523
 UZZ  C31  N9   single    1.344  0.020  1.344
 UZZ  C31  O1   double    1.220  0.020  1.220
 UZZ  C1   C    single    1.527  0.020  1.527
 UZZ  C    O    double    1.225  0.020  1.225
 UZZ  N9   C30  single    1.436  0.020  1.436
 UZZ  C5   C4   single    1.523  0.020  1.523
 UZZ  C5   C6   single    1.526  0.020  1.526
 UZZ  C30  C29  single    1.526  0.020  1.526
 UZZ  C6   N3   single    1.448  0.020  1.448
 UZZ  C29  N8   single    1.339  0.020  1.339
 UZZ  C29  O2   double    1.223  0.020  1.223
 UZZ  O3   C19  double    1.223  0.020  1.223
 UZZ  N8   C28  single    1.440  0.020  1.440
 UZZ  N3   C7   single    1.343  0.020  1.343
 UZZ  O5   C7   double    1.221  0.020  1.221
 UZZ  C7   C8   single    1.532  0.020  1.532
 UZZ  C19  C20  single    1.517  0.020  1.517
 UZZ  C19  N7   single    1.348  0.020  1.348
 UZZ  C27  C26  aromatic  1.390  0.020  1.390
 UZZ  C27  C22  aromatic  1.392  0.020  1.392
 UZZ  C28  C20  single    1.536  0.020  1.536
 UZZ  C14  C13  single    1.528  0.020  1.528
 UZZ  C14  N7   single    1.445  0.020  1.445
 UZZ  C14  C15  single    1.531  0.020  1.531
 UZZ  C21  C20  single    1.534  0.020  1.534
 UZZ  C21  C22  single    1.506  0.020  1.506
 UZZ  O4   C13  double    1.223  0.020  1.223
 UZZ  C26  C25  aromatic  1.388  0.020  1.388
 UZZ  C13  N5   single    1.341  0.020  1.341
 UZZ  N5   C8   single    1.449  0.020  1.449
 UZZ  C15  C16  single    1.524  0.020  1.524
 UZZ  C22  C23  aromatic  1.395  0.020  1.395
 UZZ  C8   C9   single    1.523  0.020  1.523
 UZZ  C25  C24  aromatic  1.390  0.020  1.390
 UZZ  C9   C10  single    1.527  0.020  1.527
 UZZ  C23  C24  aromatic  1.387  0.020  1.387
 UZZ  C16  C17  single    1.522  0.020  1.522
 UZZ  C17  C18  single    1.520  0.020  1.520
 UZZ  C10  C11  single    1.523  0.020  1.523
 UZZ  C11  C12  single    1.520  0.020  1.520
 UZZ  C18  N6   single    1.456  0.020  1.456
 UZZ  C12  N4   single    1.456  0.020  1.456
 UZZ  N1   H1   single    0.890  0.020  1.040
 UZZ  C8   H2   single    0.970  0.020  1.090
 UZZ  N2   H3   single    0.890  0.020  1.040
 UZZ  N2   H4   single    0.890  0.020  1.040
 UZZ  C9   H5   single    0.970  0.020  1.090
 UZZ  C9   H6   single    0.970  0.020  1.090
 UZZ  C1   H7   single    0.970  0.020  1.090
 UZZ  C5   H8   single    0.970  0.020  1.090
 UZZ  C5   H9   single    0.970  0.020  1.090
 UZZ  C6   H10  single    0.970  0.020  1.090
 UZZ  C6   H11  single    0.970  0.020  1.090
 UZZ  N3   H12  single    0.860  0.020  1.020
 UZZ  C4   H13  single    0.970  0.020  1.090
 UZZ  C4   H14  single    0.970  0.020  1.090
 UZZ  C3   H15  single    0.970  0.020  1.090
 UZZ  C3   H16  single    0.970  0.020  1.090
 UZZ  N4   H17  single    0.890  0.020  1.040
 UZZ  N4   H18  single    0.890  0.020  1.040
 UZZ  N    H20  single    0.860  0.020  1.020
 UZZ  C10  H21  single    0.970  0.020  1.090
 UZZ  C10  H22  single    0.970  0.020  1.090
 UZZ  C11  H23  single    0.970  0.020  1.090
 UZZ  C11  H24  single    0.970  0.020  1.090
 UZZ  C12  H25  single    0.970  0.020  1.090
 UZZ  C12  H26  single    0.970  0.020  1.090
 UZZ  C14  H27  single    0.970  0.020  1.090
 UZZ  C15  H28  single    0.970  0.020  1.090
 UZZ  C15  H29  single    0.970  0.020  1.090
 UZZ  C16  H30  single    0.970  0.020  1.090
 UZZ  C16  H31  single    0.970  0.020  1.090
 UZZ  C17  H32  single    0.970  0.020  1.090
 UZZ  C17  H33  single    0.970  0.020  1.090
 UZZ  C18  H34  single    0.970  0.020  1.090
 UZZ  C18  H35  single    0.970  0.020  1.090
 UZZ  C20  H36  single    0.970  0.020  1.090
 UZZ  C21  H37  single    0.970  0.020  1.090
 UZZ  C21  H38  single    0.970  0.020  1.090
 UZZ  C23  H39  single    0.930  0.020  1.080
 UZZ  C24  H40  single    0.930  0.020  1.080
 UZZ  C25  H41  single    0.930  0.020  1.080
 UZZ  C26  H42  single    0.930  0.020  1.080
 UZZ  C27  H43  single    0.930  0.020  1.080
 UZZ  C28  H44  single    0.970  0.020  1.090
 UZZ  C28  H45  single    0.970  0.020  1.090
 UZZ  C30  H46  single    0.970  0.020  1.090
 UZZ  C30  H47  single    0.970  0.020  1.090
 UZZ  C32  H48  single    0.970  0.020  1.090
 UZZ  C32  H49  single    0.970  0.020  1.090
 UZZ  N10  H50  single    0.860  0.020  1.020
 UZZ  N5   H51  single    0.860  0.020  1.020
 UZZ  N6   H52  single    0.890  0.020  1.040
 UZZ  N6   H53  single    0.890  0.020  1.040
 UZZ  N7   H55  single    0.860  0.020  1.020
 UZZ  N8   H56  single    0.860  0.020  1.020
 UZZ  N9   H57  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
 UZZ  H1   N1   C2   110.81  3.000
 UZZ  N3   C7   O5   124.25  3.000
 UZZ  O5   C7   C8   121.82  3.000
 UZZ  N3   C7   C8   113.87  3.000
 UZZ  H2   C8   N5   107.12  3.000
 UZZ  H2   C8   C9   109.20  3.000
 UZZ  N5   C8   C9   110.85  3.000
 UZZ  H2   C8   C7   109.10  3.000
 UZZ  C9   C8   C7   112.81  3.000
 UZZ  N5   C8   C7   107.59  3.000
 UZZ  H4   N2   H3   110.13  3.000
 UZZ  H4   N2   C2   113.32  3.000
 UZZ  H3   N2   C2   117.71  3.000
 UZZ  H6   C9   H5   106.38  3.000
 UZZ  H6   C9   C10  109.77  3.000
 UZZ  H5   C9   C10  109.21  3.000
 UZZ  H6   C9   C8   107.85  3.000
 UZZ  H5   C9   C8   109.65  3.000
 UZZ  C10  C9   C8   113.72  3.000
 UZZ  H7   C1   C    105.73  3.000
 UZZ  H7   C1   N    111.35  3.000
 UZZ  C    C1   N    112.91  3.000
 UZZ  H7   C1   C3   107.24  3.000
 UZZ  C    C1   C3   110.80  3.000
 UZZ  N    C1   C3   108.66  3.000
 UZZ  H9   C5   H8   106.29  3.000
 UZZ  H9   C5   C4   109.67  3.000
 UZZ  H8   C5   C4   109.95  3.000
 UZZ  H9   C5   C6   109.33  3.000
 UZZ  H8   C5   C6   108.02  3.000
 UZZ  C4   C5   C6   113.33  3.000
 UZZ  H11  C6   H10  107.05  3.000
 UZZ  H11  C6   N3   108.60  3.000
 UZZ  H10  C6   N3   108.31  3.000
 UZZ  H11  C6   C5   109.69  3.000
 UZZ  H10  C6   C5   110.49  3.000
 UZZ  N3   C6   C5   112.53  3.000
 UZZ  H12  N3   C6   116.59  3.000
 UZZ  H12  N3   C7   117.58  3.000
 UZZ  C6   N3   C7   124.61  3.000
 UZZ  H14  C4   H13  106.55  3.000
 UZZ  H14  C4   C3   110.53  3.000
 UZZ  H13  C4   C3   109.19  3.000
 UZZ  H14  C4   C5   109.05  3.000
 UZZ  H13  C4   C5   109.52  3.000
 UZZ  C3   C4   C5   111.85  3.000
 UZZ  H16  C3   H15  106.63  3.000
 UZZ  H16  C3   C4   109.11  3.000
 UZZ  H15  C3   C4   110.16  3.000
 UZZ  H16  C3   C1   106.75  3.000
 UZZ  H15  C3   C1   109.44  3.000
 UZZ  C4   C3   C1   114.43  3.000
 UZZ  N    C2   N2   114.96  3.000
 UZZ  N2   C2   N1   126.00  3.000
 UZZ  N    C2   N1   118.91  3.000
 UZZ  H18  N4   H17  105.62  3.000
 UZZ  H18  N4   C12  109.39  3.000
 UZZ  H17  N4   C12  109.43  3.000
 UZZ  H20  N    C2   114.94  3.000
 UZZ  H20  N    C1   118.28  3.000
 UZZ  C2   N    C1   126.65  3.000
 UZZ  N10  C    O    122.08  3.000
 UZZ  O    C    C1   121.36  3.000
 UZZ  N10  C    C1   116.56  3.000
 UZZ  H22  C10  H21  105.67  3.000
 UZZ  H22  C10  C11  109.24  3.000
 UZZ  H21  C10  C11  109.04  3.000
 UZZ  H22  C10  C9   107.71  3.000
 UZZ  H21  C10  C9   109.78  3.000
 UZZ  C11  C10  C9   114.99  3.000
 UZZ  H24  C11  H23  106.37  3.000
 UZZ  H24  C11  C12  108.15  3.000
 UZZ  H23  C11  C12  109.58  3.000
 UZZ  H24  C11  C10  110.87  3.000
 UZZ  H23  C11  C10  109.65  3.000
 UZZ  C12  C11  C10  112.05  3.000
 UZZ  H26  C12  H25  106.27  3.000
 UZZ  H26  C12  C11  108.93  3.000
 UZZ  H25  C12  C11  108.79  3.000
 UZZ  H26  C12  N4   113.52  3.000
 UZZ  H25  C12  N4   107.91  3.000
 UZZ  C11  C12  N4   111.21  3.000
 UZZ  N5   C13  C14  116.39  3.000
 UZZ  N5   C13  O4   123.43  3.000
 UZZ  C14  C13  O4   120.18  3.000
 UZZ  H27  C14  N7   106.93  3.000
 UZZ  H27  C14  C15  108.22  3.000
 UZZ  N7   C14  C15  111.88  3.000
 UZZ  H27  C14  C13  105.61  3.000
 UZZ  C15  C14  C13  111.06  3.000
 UZZ  N7   C14  C13  112.76  3.000
 UZZ  H29  C15  H28  106.34  3.000
 UZZ  H29  C15  C16  109.60  3.000
 UZZ  H28  C15  C16  109.90  3.000
 UZZ  H29  C15  C14  107.73  3.000
 UZZ  H28  C15  C14  108.44  3.000
 UZZ  C16  C15  C14  114.49  3.000
 UZZ  H31  C16  H30  106.50  3.000
 UZZ  H31  C16  C17  109.15  3.000
 UZZ  H30  C16  C17  108.55  3.000
 UZZ  H31  C16  C15  110.37  3.000
 UZZ  H30  C16  C15  110.01  3.000
 UZZ  C17  C16  C15  112.07  3.000
 UZZ  H33  C17  H32  106.63  3.000
 UZZ  H33  C17  C18  109.00  3.000
 UZZ  H32  C17  C18  109.49  3.000
 UZZ  H33  C17  C16  109.71  3.000
 UZZ  H32  C17  C16  109.35  3.000
 UZZ  C18  C17  C16  112.49  3.000
 UZZ  H35  C18  H34  106.28  3.000
 UZZ  H35  C18  N6   113.55  3.000
 UZZ  H34  C18  N6   108.20  3.000
 UZZ  H35  C18  C17  108.78  3.000
 UZZ  H34  C18  C17  108.80  3.000
 UZZ  N6   C18  C17  111.04  3.000
 UZZ  N7   C19  C20  115.40  3.000
 UZZ  N7   C19  O3   122.68  3.000
 UZZ  C20  C19  O3   121.92  3.000
 UZZ  H36  C20  C28  105.10  3.000
 UZZ  H36  C20  C21  107.84  3.000
 UZZ  C28  C20  C21  113.49  3.000
 UZZ  H36  C20  C19  108.99  3.000
 UZZ  C21  C20  C19  109.12  3.000
 UZZ  C28  C20  C19  112.07  3.000
 UZZ  H38  C21  H37  107.01  3.000
 UZZ  H38  C21  C22  110.27  3.000
 UZZ  H37  C21  C22  110.32  3.000
 UZZ  H38  C21  C20  108.19  3.000
 UZZ  H37  C21  C20  109.89  3.000
 UZZ  C22  C21  C20  111.06  3.000
 UZZ  C27  C22  C23  118.44  3.000
 UZZ  C23  C22  C21  120.18  3.000
 UZZ  C27  C22  C21  121.32  3.000
 UZZ  H39  C23  C24  119.53  3.000
 UZZ  H39  C23  C22  119.52  3.000
 UZZ  C24  C23  C22  120.95  3.000
 UZZ  H40  C24  C25  120.07  3.000
 UZZ  H40  C24  C23  119.84  3.000
 UZZ  C25  C24  C23  120.09  3.000
 UZZ  H41  C25  C26  120.28  3.000
 UZZ  H41  C25  C24  120.23  3.000
 UZZ  C26  C25  C24  119.50  3.000
 UZZ  H42  C26  C27  119.74  3.000
 UZZ  H42  C26  C25  120.06  3.000
 UZZ  C27  C26  C25  120.20  3.000
 UZZ  H43  C27  C26  119.60  3.000
 UZZ  H43  C27  C22  119.57  3.000
 UZZ  C26  C27  C22  120.83  3.000
 UZZ  H45  C28  H44  106.95  3.000
 UZZ  H45  C28  N8   108.26  3.000
 UZZ  H44  C28  N8   108.90  3.000
 UZZ  H45  C28  C20  108.83  3.000
 UZZ  H44  C28  C20  107.97  3.000
 UZZ  N8   C28  C20  115.60  3.000
 UZZ  O2   C29  N8   124.53  3.000
 UZZ  O2   C29  C30  119.63  3.000
 UZZ  N8   C29  C30  115.80  3.000
 UZZ  H47  C30  H46  106.73  3.000
 UZZ  H47  C30  N9   110.89  3.000
 UZZ  H46  C30  N9   108.05  3.000
 UZZ  H47  C30  C29  107.60  3.000
 UZZ  H46  C30  C29  107.07  3.000
 UZZ  N9   C30  C29  116.07  3.000
 UZZ  N9   C31  C32  116.45  3.000
 UZZ  N9   C31  O1   123.20  3.000
 UZZ  C32  C31  O1   120.31  3.000
 UZZ  H49  C32  H48  107.10  3.000
 UZZ  H49  C32  N10  111.33  3.000
 UZZ  H48  C32  N10  107.97  3.000
 UZZ  H49  C32  C31  107.33  3.000
 UZZ  H48  C32  C31  107.95  3.000
 UZZ  N10  C32  C31  114.86  3.000
 UZZ  H50  N10  C32  119.43  3.000
 UZZ  H50  N10  C    119.41  3.000
 UZZ  C32  N10  C    121.11  3.000
 UZZ  H51  N5   C13  118.82  3.000
 UZZ  H51  N5   C8   117.77  3.000
 UZZ  C13  N5   C8   123.41  3.000
 UZZ  H53  N6   H52  105.41  3.000
 UZZ  H53  N6   C18  109.05  3.000
 UZZ  H52  N6   C18  109.45  3.000
 UZZ  H55  N7   C19  117.22  3.000
 UZZ  H55  N7   C14  117.56  3.000
 UZZ  C19  N7   C14  123.28  3.000
 UZZ  H56  N8   C29  118.71  3.000
 UZZ  H56  N8   C28  116.68  3.000
 UZZ  C29  N8   C28  124.52  3.000
 UZZ  H57  N9   C31  120.73  3.000
 UZZ  H57  N9   C30  117.33  3.000
 UZZ  C31  N9   C30  121.66  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
 UZZ  CONST_01  C25  C26  C27  C22     0.00   0.0  0
 UZZ  CONST_02  C25  C24  C23  C22     0.00   0.0  0
 UZZ  CONST_03  C26  C27  C22  C23     0.00   0.0  0
 UZZ  CONST_04  C26  C25  C24  C23     0.00   0.0  0
 UZZ  CONST_05  C27  C26  C25  C24     0.00   0.0  0
 UZZ  CONST_06  C27  C22  C23  C24     0.00   0.0  0
 UZZ  CONST_07  C6   N3   C7   C8    180.00   0.0  0
 UZZ  CONST_08  C14  C13  N5   C8    180.00   0.0  0
 UZZ  CONST_09  C32  N10  C    C1    180.00   0.0  0
 UZZ  CONST_10  C20  C19  N7   C14   180.00   0.0  0
 UZZ  CONST_11  C30  C29  N8   C28   180.00   0.0  0
 UZZ  CONST_12  C32  C31  N9   C30   180.00   0.0  0
 UZZ  CONST_13  C26  C27  C22  C21   180.00   0.0  0
 UZZ  CONST_14  C24  C23  C22  C21   180.00   0.0  0
 UZZ  CONST_15  O4   C13  N5   C8      0.00   0.0  0
 UZZ  CONST_16  C30  N9   C31  O1      0.00   0.0  0
 UZZ  CONST_17  C6   N3   C7   O5      0.00   0.0  0
 UZZ  CONST_18  C14  N7   C19  O3      0.00   0.0  0
 UZZ  CONST_19  C32  N10  C    O       0.00   0.0  0
 UZZ  CONST_20  O2   C29  N8   C28     0.00   0.0  0
 UZZ  CONST_21  H42  C26  C27  C22   180.00   0.0  0
 UZZ  CONST_22  H40  C24  C23  C22   180.00   0.0  0
 UZZ  CONST_23  H43  C27  C22  C23   180.00   0.0  0
 UZZ  CONST_24  H41  C25  C24  C23   180.00   0.0  0
 UZZ  CONST_25  H42  C26  C25  C24   180.00   0.0  0
 UZZ  CONST_26  H43  C27  C26  C25   180.00   0.0  0
 UZZ  CONST_27  H39  C23  C24  C25   180.00   0.0  0
 UZZ  CONST_28  H40  C24  C25  C26   180.00   0.0  0
 UZZ  CONST_29  H41  C25  C26  C27   180.00   0.0  0
 UZZ  CONST_30  H39  C23  C22  C27   180.00   0.0  0
 UZZ  CONST_31  H12  N3   C7   C8      0.00   0.0  0
 UZZ  CONST_32  H50  N10  C    C1      0.00   0.0  0
 UZZ  CONST_33  H51  N5   C13  C14     0.00   0.0  0
 UZZ  CONST_34  H55  N7   C19  C20     0.00   0.0  0
 UZZ  CONST_35  H56  N8   C29  C30     0.00   0.0  0
 UZZ  CONST_36  H57  N9   C31  C32     0.00   0.0  0
 UZZ  CONST_37  H57  N9   C31  O1    180.00   0.0  0
 UZZ  CONST_38  H12  N3   C7   O5    180.00   0.0  0
 UZZ  CONST_39  H51  N5   C13  O4    180.00   0.0  0
 UZZ  CONST_40  H55  N7   C19  O3    180.00   0.0  0
 UZZ  CONST_41  H50  N10  C    O     180.00   0.0  0
 UZZ  CONST_42  H56  N8   C29  O2    180.00   0.0  0
 UZZ  CONST_43  C1   N    C2   N1    180.00   0.0  0
 UZZ  CONST_44  C1   N    C2   N2      0.00   0.0  0
 UZZ  CONST_45  H20  N    C2   N1      0.00   0.0  0
 UZZ  CONST_47  H4   N2   C2   N1      0.00   0.0  0
 UZZ  CONST_48  H1   N1   C2   N2      0.00   0.0  0
 UZZ  CONST_49  H20  N    C2   N2    180.00   0.0  0
 UZZ  CONST_50  H1   N1   C2   N     180.00   0.0  0
 UZZ  CONST_52  H4   N2   C2   N     180.00   0.0  0
 UZZ  Var_01    C5   C6   N3   C7    102.21  30.0  1
 UZZ  Var_02    C5   C4   C3   C1   -167.82  30.0  1
 UZZ  Var_03    C3   C4   C5   C6   -177.85  30.0  1
 UZZ  Var_04    C4   C5   C6   N3    -60.31  30.0  1
 UZZ  Var_05    C31  C32  N10  C      63.03  30.0  1
 UZZ  Var_06    C29  N8   C28  C20  -102.04  30.0  1
 UZZ  Var_07    C31  N9   C30  C29    78.88  30.0  1
 UZZ  Var_08    N9   C31  C32  N10    23.98  30.0  1
 UZZ  Var_09    N9   C30  C29  N8     16.01  30.0  1
 UZZ  Var_10    N10  C32  C31  O1   -158.21  30.0  1
 UZZ  Var_11    C27  C22  C21  C20   106.44  30.0  2
 UZZ  Var_12    C23  C22  C21  C20   -70.59  30.0  2
 UZZ  Var_13    O2   C29  C30  N9   -166.02  30.0  1
 UZZ  Var_14    H10  C6   N3   C7    -20.23  30.0  1
 UZZ  Var_15    H11  C6   N3   C7   -136.15  30.0  1
 UZZ  Var_16    H13  C4   C3   C1    -46.43  30.0  1
 UZZ  Var_17    H14  C4   C3   C1     70.47  30.0  1
 UZZ  Var_18    H15  C3   C4   C5     68.40  30.0  1
 UZZ  Var_19    H16  C3   C4   C5    -48.33  30.0  1
 UZZ  Var_20    H12  N3   C6   C5    -64.80  30.0  1
 UZZ  Var_21    H13  C4   C5   C6     60.95  30.0  1
 UZZ  Var_22    H14  C4   C5   C6    -55.29  30.0  1
 UZZ  Var_23    H8   C5   C6   N3    177.62  30.0  1
 UZZ  Var_24    H9   C5   C6   N3     62.37  30.0  1
 UZZ  Var_25    H10  C6   C5   C4     60.89  30.0  1
 UZZ  Var_26    H11  C6   C5   C4    178.68  30.0  1
 UZZ  Var_27    H8   C5   C4   C3    -56.86  30.0  1
 UZZ  Var_28    H9   C5   C4   C3     59.67  30.0  1
 UZZ  Var_29    H48  C32  N10  C    -176.49  30.0  1
 UZZ  Var_30    H49  C32  N10  C     -59.20  30.0  1
 UZZ  Var_31    H56  N8   C28  C20    81.40  30.0  1
 UZZ  Var_32    H57  N9   C30  C29   -94.99  30.0  1
 UZZ  Var_33    H44  C28  N8   C29    19.67  30.0  1
 UZZ  Var_34    H45  C28  N8   C29   135.62  30.0  1
 UZZ  Var_35    H50  N10  C32  C31  -114.38  30.0  1
 UZZ  Var_36    H46  C30  N9   C31  -160.92  30.0  1
 UZZ  Var_37    H47  C30  N9   C31   -44.27  30.0  1
 UZZ  Var_38    H46  C30  C29  N8   -104.72  30.0  1
 UZZ  Var_39    H47  C30  C29  N8    140.87  30.0  1
 UZZ  Var_40    H48  C32  C31  N9    -96.51  30.0  1
 UZZ  Var_41    H49  C32  C31  N9    148.35  30.0  1
 UZZ  Var_42    H48  C32  C31  O1     81.30  30.0  1
 UZZ  Var_43    H49  C32  C31  O1    -33.84  30.0  1
 UZZ  Var_44    H37  C21  C22  C23   167.32  30.0  2
 UZZ  Var_45    H38  C21  C22  C23    49.33  30.0  2
 UZZ  Var_46    H37  C21  C22  C27   -15.65  30.0  2
 UZZ  Var_47    H38  C21  C22  C27  -133.64  30.0  2
 UZZ  Var_48    H46  C30  C29  O2     73.25  30.0  1
 UZZ  Var_49    H47  C30  C29  O2    -41.16  30.0  1
 UZZ  Var_50    C11  C10  C9   C8    -55.66  30.0  3
 UZZ  Var_51    C17  C16  C15  C14   175.74  30.0  3
 UZZ  Var_52    H21  C10  C9   C8     67.71  30.0  3
 UZZ  Var_53    H22  C10  C9   C8   -177.70  30.0  3
 UZZ  Var_54    H30  C16  C15  C14   -63.40  30.0  3
 UZZ  Var_55    H31  C16  C15  C14    53.85  30.0  3
 UZZ  Var_56    C12  C11  C10  C9   -177.17  30.0  3
 UZZ  Var_57    C10  C11  C12  N4   -176.03  30.0  2
 UZZ  Var_58    C18  C17  C16  C15   177.51  30.0  3
 UZZ  Var_59    N6   C18  C17  C16  -179.33  30.0  3
 UZZ  Var_60    H23  C11  C10  C9    -55.26  30.0  3
 UZZ  Var_61    H24  C11  C10  C9     61.90  30.0  3
 UZZ  Var_62    H23  C11  C12  N4     62.02  30.0  2
 UZZ  Var_63    H24  C11  C12  N4    -53.54  30.0  2
 UZZ  Var_64    H25  C12  C11  C10   -57.32  30.0  3
 UZZ  Var_65    H26  C12  C11  C10    58.12  30.0  3
 UZZ  Var_66    H5   C9   C10  C11  -178.49  30.0  2
 UZZ  Var_67    H6   C9   C10  C11    65.25  30.0  2
 UZZ  Var_68    H17  N4   C12  C11   179.33  30.0  3
 UZZ  Var_69    H18  N4   C12  C11   -65.41  30.0  3
 UZZ  Var_70    H21  C10  C11  C12    59.06  30.0  1
 UZZ  Var_71    H22  C10  C11  C12   -55.96  30.0  1
 UZZ  Var_72    H32  C17  C16  C15   -60.61  30.0  3
 UZZ  Var_73    H33  C17  C16  C15    56.00  30.0  3
 UZZ  Var_74    H34  C18  C17  C16   -60.36  30.0  3
 UZZ  Var_75    H35  C18  C17  C16    55.01  30.0  3
 UZZ  Var_76    H28  C15  C16  C17    53.42  30.0  1
 UZZ  Var_77    H29  C15  C16  C17   -63.10  30.0  1
 UZZ  Var_78    H52  N6   C18  C17   177.70  30.0  3
 UZZ  Var_79    H53  N6   C18  C17   -67.46  30.0  3
 UZZ  Var_80    H30  C16  C17  C18    55.80  30.0  1
 UZZ  Var_81    H31  C16  C17  C18   -59.90  30.0  1
 UZZ  Var_82    H32  C17  C18  N6     58.87  30.0  2
 UZZ  Var_83    H33  C17  C18  N6    -57.42  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
 UZZ  chir_01  C8   C7   N5   C9   negativ
 UZZ  chir_02  C1   N    C3   C    positiv
 UZZ  chir_03  C14  C13  N7   C15  negativ
 UZZ  chir_04  C20  C19  C28  C21  positiv

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
 UZZ  plan-1  C21  0.020
 UZZ  plan-1  C22  0.020
 UZZ  plan-1  C23  0.020
 UZZ  plan-1  C24  0.020
 UZZ  plan-1  C25  0.020
 UZZ  plan-1  C26  0.020
 UZZ  plan-1  C27  0.020
 UZZ  plan-1  H39  0.020
 UZZ  plan-1  H40  0.020
 UZZ  plan-1  H41  0.020
 UZZ  plan-1  H42  0.020
 UZZ  plan-1  H43  0.020
 UZZ  plan-2  N1   0.020
 UZZ  plan-2  N2   0.020
 UZZ  plan-2  C1   0.020
 UZZ  plan-2  C2   0.020
 UZZ  plan-2  N    0.020
 UZZ  plan-2  H1   0.020
 UZZ  plan-2  H3   0.020
 UZZ  plan-2  H4   0.020
 UZZ  plan-2  H20  0.020
 UZZ  plan-3  C7   0.020
 UZZ  plan-3  C8   0.020
 UZZ  plan-3  O5   0.020
 UZZ  plan-3  C6   0.020
 UZZ  plan-3  N3   0.020
 UZZ  plan-3  H12  0.020
 UZZ  plan-4  C1   0.020
 UZZ  plan-4  C    0.020
 UZZ  plan-4  O    0.020
 UZZ  plan-4  C32  0.020
 UZZ  plan-4  N10  0.020
 UZZ  plan-4  H50  0.020
 UZZ  plan-5  C8   0.020
 UZZ  plan-5  O4   0.020
 UZZ  plan-5  C13  0.020
 UZZ  plan-5  C14  0.020
 UZZ  plan-5  N5   0.020
 UZZ  plan-5  H51  0.020
 UZZ  plan-6  O3   0.020
 UZZ  plan-6  C14  0.020
 UZZ  plan-6  C19  0.020
 UZZ  plan-6  C20  0.020
 UZZ  plan-6  N7   0.020
 UZZ  plan-6  H55  0.020
 UZZ  plan-7  C28  0.020
 UZZ  plan-7  C29  0.020
 UZZ  plan-7  C30  0.020
 UZZ  plan-7  N8   0.020
 UZZ  plan-7  O2   0.020
 UZZ  plan-7  H56  0.020
 UZZ  plan-8  O1   0.020
 UZZ  plan-8  C30  0.020
 UZZ  plan-8  C31  0.020
 UZZ  plan-8  C32  0.020
 UZZ  plan-8  N9   0.020
 UZZ  plan-8  H57  0.020

