# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 21:25:59 2021
#   Inital geometry file: a 210 line input string
#   Ligand name: N-[(4-{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12-phosphadodecan-1-oyl)amino}phenyl)carbonyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
#
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
 U89  U89  'N-[(4-{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12-phosphadodecan-1-oyl)amino}phenyl)carbonyl]-L-glutamic acid'  ligand  86  48  .  2022-04-11  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U89
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
 U89  N     N  NH1   0  -0.648  66.6782   -5.6690  26.6224
 U89  CA    C  CH1   0  -0.227  65.4140   -5.4771  27.2884
 U89  CB    C  CH2   0  -0.436  64.2805   -6.3101  26.6835
 U89  CG    C  CH2   0  -0.583  64.1651   -6.0624  25.1884
 U89  CD    C  C     0   0.555  63.0146   -6.7959  24.5572
 U89  OE1   O  OH1   0  -0.597  62.9690   -6.5958  23.2438
 U89  OE2   O  O     0  -0.443  62.2183   -7.4834  25.1461
 U89  C     C  C     0   0.563  65.5988   -5.6283  28.7956
 U89  OT1   O  OH1   0  -0.585  64.4961   -6.0293  29.4066
 U89  OT2   O  O     0  -0.440  66.6167   -5.3444  29.3705
 U89  C1    C  CH2   0  -0.177  73.0491    1.1695  18.7494
 U89  C2    C  CH2   0  -0.457  73.7867    0.5546  19.9163
 U89  C3    C  CH2   0  -0.449  75.1441   -0.0253  19.5404
 U89  C4    C  CH2   0  -0.288  75.8568   -0.6886  20.7112
 U89  N5    N  NH1   0  -0.624  75.1215   -1.8283  21.2175
 U89  C6    C  C     0   0.556  74.7680   -2.0113  22.4966
 U89  O6    O  O     0  -0.488  75.0815   -1.2671  23.4134
 U89  C7    C  CH2   0  -0.682  73.8988   -3.2331  22.7246
 U89  S     S  S2    0   0.033  74.1869   -3.8621  24.3962
 U89  C8    C  CH2   0  -0.739  72.8764   -5.0902  24.4815
 U89  C9    C  C     0   0.560  73.1270   -6.3370  23.6426
 U89  O9    O  O     0  -0.468  74.1149   -6.4605  22.9424
 U89  C11   C  CH2   0  -0.310  72.3362   -8.5520  22.9810
 U89  C12   C  CH2   0  -0.413  71.7319   -8.4572  21.5869
 U89  C13   C  CH2   0  -0.530  71.8663   -9.7680  20.8054
 U89  C14   C  CR6   0  -0.220  71.1495  -10.9316  21.4258
 U89  C15   C  CR6   0   0.512  71.8772  -11.8728  22.1964
 U89  O15   O  OC    0  -0.519  73.0865  -11.8668  22.4284
 U89  N16   N  NR16  0  -0.711  71.1056  -12.9065  22.7366
 U89  C17   C  CR6   0   0.683  69.7712  -13.0089  22.5583
 U89  N18   N  NH2   0  -0.827  69.1470  -14.0684  23.0938
 U89  N19   N  N     0  -0.528  69.0902  -12.1380  21.8635
 U89  C20   C  CR6   0   0.458  69.7757  -11.1121  21.3047
 U89  N21   N  NH2   0  -0.828  68.9998  -10.2368  20.6278
 U89  C22   C  CR6   0   0.258  70.9931   -7.1556  24.4904
 U89  C23   C  CR16  0  -0.243  69.9360   -6.4119  23.9807
 U89  C24   C  CR16  0  -0.295  68.7662   -6.2752  24.7108
 U89  C25   C  CR6   0  -0.019  68.6318   -6.9023  25.9464
 U89  C26   C  CR16  0  -0.273  69.6811   -7.6749  26.4372
 U89  C27   C  CR16  0  -0.242  70.8601   -7.7892  25.7215
 U89  C28   C  C     0   0.542  67.3749   -6.8128  26.7453
 U89  O28   O  O     0  -0.476  67.0048   -7.7308  27.4623
 U89  OP4   O  O2    0  -0.585  73.8089    2.2870  18.2573
 U89  P     P  P     0   1.446  73.6209    2.7934  16.7634
 U89  OP1   O  O     0  -0.715  72.2640    3.1913  16.3361
 U89  OP2   O  OH1   0  -0.743  74.2589    1.6067  15.8959
 U89  OP3   O  OH1   0  -0.731  74.7277    3.9405  16.8103
 U89  HN    H  HNH1  0   0.418  67.0889   -4.8805  26.1509
 U89  HA    H  HCH1  0   0.321  65.1608   -4.4208  27.1444
 U89  HB1   H  HCH2  0   0.254  64.4385   -7.3703  26.8817
 U89  HB2   H  HCH2  0   0.260  63.3460   -6.0288  27.1688
 U89  HG1   H  HCH2  0   0.284  64.0369   -4.9948  24.9805
 U89  HG2   H  HCH2  0   0.283  65.0795   -6.3548  24.6651
 U89  HOE   H  HOH1  0   0.480  62.2146   -7.0681  22.8615
 U89  HOT   H  HOH1  0   0.486  64.6372   -6.0481  30.3655
 U89  H11   H  HCH2  0   0.230  72.9100    0.4228  17.9617
 U89  H12   H  HCH2  0   0.253  72.0635    1.5224  19.0582
 U89  H21   H  HCH2  0   0.237  73.9000    1.2948  20.7138
 U89  H22   H  HCH2  0   0.239  73.1408   -0.2316  20.3159
 U89  H31   H  HCH2  0   0.228  75.0250   -0.7496  18.7279
 U89  H32   H  HCH2  0   0.244  75.7978    0.7603  19.1558
 U89  H41   H  HCH2  0   0.254  76.8545   -1.0075  20.3993
 U89  H42   H  HCH2  0   0.248  75.9880    0.0214  21.5268
 U89  HN5   H  HNH1  0   0.402  74.8520   -2.5313  20.5471
 U89  H71   H  HCH2  0   0.305  72.8512   -2.9334  22.6266
 U89  H72   H  HCH2  0   0.290  74.0937   -4.0081  21.9839
 U89  H81   H  HCH2  0   0.324  72.7843   -5.3663  25.5348
 U89  H82   H  HCH2  0   0.309  71.9280   -4.6238  24.2100
 U89  H111  H  HCH2  0   0.250  73.3936   -8.8070  22.9219
 U89  H112  H  HCH2  0   0.254  71.8488   -9.3442  23.5507
 U89  H121  H  HCH2  0   0.221  70.6768   -8.1795  21.6668
 U89  H122  H  HCH2  0   0.234  72.2271   -7.6552  21.0335
 U89  H131  H  HCH2  0   0.237  71.5109   -9.5982  19.7834
 U89  H132  H  HCH2  0   0.249  72.9250  -10.0144  20.7030
 U89  HN6   H  HNR6  0   0.414  71.5968  -13.6041  23.2793
 U89  HN81  H  HNH2  0   0.408  68.1415  -14.0696  23.0907
 U89  HN82  H  HNH2  0   0.412  69.5973  -14.6445  23.7843
 U89  HN11  H  HNH2  0   0.390  68.0645  -10.5267  20.3976
 U89  HN12  H  HNH2  0   0.400  69.4172   -9.5714  20.0009
 U89  H23   H  HCR6  0   0.279  70.0264   -5.9413  23.0101
 U89  H24   H  HCR6  0   0.270  67.9525   -5.7007  24.2868
 U89  H26   H  HCR6  0   0.268  69.5833   -8.1766  27.3905
 U89  H27   H  HCR6  0   0.274  71.6824   -8.3712  26.1174
 U89  HOP2  H  HOH1  0   0.498  73.7661    1.4057  15.0905
 U89  HOP3  H  HOH1  0   0.502  74.6477    4.5890  16.0989
 U89  N10   N  NT    0  -0.535  72.1892   -7.3127  23.7421

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
 U89  N    CA    single    1.442  0.020  1.442
 U89  N    C28   single    1.345  0.020  1.345
 U89  N    HN    single    0.860  0.020  1.020
 U89  CA   CB    single    1.531  0.020  1.531
 U89  CA   C     single    1.526  0.020  1.526
 U89  CA   HA    single    0.970  0.020  1.090
 U89  CB   CG    single    1.520  0.020  1.520
 U89  CB   HB1   single    0.970  0.020  1.090
 U89  CB   HB2   single    0.970  0.020  1.090
 U89  CG   CD    single    1.503  0.020  1.503
 U89  CG   HG1   single    0.970  0.020  1.090
 U89  CG   HG2   single    0.970  0.020  1.090
 U89  CD   OE1   single    1.329  0.020  1.329
 U89  CD   OE2   double    1.206  0.020  1.206
 U89  OE1  HOE   single    0.850  0.020  0.980
 U89  C    OT1   single    1.323  0.020  1.323
 U89  C    OT2   double    1.203  0.020  1.203
 U89  OT1  HOT   single    0.850  0.020  0.980
 U89  C1   C2    single    1.511  0.020  1.511
 U89  C1   OP4   single    1.438  0.020  1.438
 U89  C1   H11   single    0.970  0.020  1.090
 U89  C1   H12   single    0.970  0.020  1.090
 U89  C2   C3    single    1.523  0.020  1.523
 U89  C2   H21   single    0.970  0.020  1.090
 U89  C2   H22   single    0.970  0.020  1.090
 U89  C3   C4    single    1.523  0.020  1.523
 U89  C3   H31   single    0.970  0.020  1.090
 U89  C3   H32   single    0.970  0.020  1.090
 U89  C4   N5    single    1.448  0.020  1.448
 U89  C4   H41   single    0.970  0.020  1.090
 U89  C4   H42   single    0.970  0.020  1.090
 U89  N5   C6    single    1.340  0.020  1.340
 U89  N5   HN5   single    0.860  0.020  1.020
 U89  C6   O6    double    1.222  0.020  1.222
 U89  C6   C7    single    1.517  0.020  1.517
 U89  C7   S     single    1.809  0.020  1.809
 U89  C7   H71   single    0.970  0.020  1.090
 U89  C7   H72   single    0.970  0.020  1.090
 U89  S    C8    single    1.798  0.020  1.798
 U89  C8   C9    single    1.523  0.020  1.523
 U89  C8   H81   single    0.970  0.020  1.090
 U89  C8   H82   single    0.970  0.020  1.090
 U89  C9   O9    double    1.217  0.020  1.217
 U89  C9   N10   single    1.357  0.020  1.357
 U89  N10  C11   single    1.462  0.020  1.462
 U89  N10  C22   single    1.420  0.020  1.420
 U89  C11  C12   single    1.522  0.020  1.522
 U89  C11  H111  single    0.970  0.020  1.090
 U89  C11  H112  single    0.970  0.020  1.090
 U89  C12  C13   single    1.532  0.020  1.532
 U89  C12  H121  single    0.970  0.020  1.090
 U89  C12  H122  single    0.970  0.020  1.090
 U89  C13  C14   single    1.501  0.020  1.501
 U89  C13  H131  single    0.970  0.020  1.090
 U89  C13  H132  single    0.970  0.020  1.090
 U89  C14  C15   aromatic  1.417  0.020  1.417
 U89  C14  C20   aromatic  1.391  0.020  1.391
 U89  C15  O15   double    1.231  0.020  1.231
 U89  C15  N16   aromatic  1.399  0.020  1.399
 U89  N16  C17   aromatic  1.350  0.020  1.350
 U89  N16  HN6   single    0.860  0.020  1.020
 U89  C17  N18   single    1.341  0.020  1.341
 U89  C17  N19   aromatic  1.306  0.020  1.306
 U89  N18  HN81  single    0.890  0.020  1.040
 U89  N18  HN82  single    0.890  0.020  1.040
 U89  N19  C20   aromatic  1.354  0.020  1.354
 U89  C20  N21   single    1.351  0.020  1.351
 U89  N21  HN11  single    0.890  0.020  1.040
 U89  N21  HN12  single    0.890  0.020  1.040
 U89  C22  C23   aromatic  1.389  0.020  1.389
 U89  C22  C27   aromatic  1.391  0.020  1.391
 U89  C23  C24   aromatic  1.386  0.020  1.386
 U89  C23  H23   single    0.930  0.020  1.080
 U89  C24  C25   aromatic  1.392  0.020  1.392
 U89  C24  H24   single    0.930  0.020  1.080
 U89  C25  C26   aromatic  1.392  0.020  1.392
 U89  C25  C28   single    1.492  0.020  1.492
 U89  C26  C27   aromatic  1.384  0.020  1.384
 U89  C26  H26   single    0.930  0.020  1.080
 U89  C27  H27   single    0.930  0.020  1.080
 U89  C28  O28   double    1.222  0.020  1.222
 U89  OP4  P     single    1.589  0.020  1.589
 U89  P    OP1   double    1.477  0.020  1.477
 U89  P    OP2   single    1.602  0.020  1.602
 U89  P    OP3   single    1.595  0.020  1.595
 U89  OP2  HOP2  single    0.850  0.020  0.980
 U89  OP3  HOP3  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
 U89  HN    N    C28   119.86  3.000
 U89  HN    N    CA    118.03  3.000
 U89  C28   N    CA    121.68  3.000
 U89  HA    CA   C     104.67  3.000
 U89  HA    CA   CB    107.55  3.000
 U89  C     CA   CB    115.21  3.000
 U89  HA    CA   N     105.68  3.000
 U89  C     CA   N     109.69  3.000
 U89  CB    CA   N     113.22  3.000
 U89  HB2   CB   HB1   107.12  3.000
 U89  HB2   CB   CG    109.32  3.000
 U89  HB1   CB   CG    110.39  3.000
 U89  HB2   CB   CA    108.56  3.000
 U89  HB1   CB   CA    110.48  3.000
 U89  CG    CB   CA    110.86  3.000
 U89  HG2   CG   HG1   105.53  3.000
 U89  HG2   CG   CD    107.98  3.000
 U89  HG1   CG   CD    107.84  3.000
 U89  HG2   CG   CB    111.33  3.000
 U89  HG1   CG   CB    110.76  3.000
 U89  CD    CG   CB    113.05  3.000
 U89  OE2   CD   OE1   123.08  3.000
 U89  OE2   CD   CG    125.35  3.000
 U89  OE1   CD   CG    111.57  3.000
 U89  HOE   OE1  CD    110.07  3.000
 U89  OT2   C    OT1   123.78  3.000
 U89  OT2   C    CA    123.44  3.000
 U89  OT1   C    CA    112.66  3.000
 U89  HOT   OT1  C     109.96  3.000
 U89  H12   C1   H11   108.03  3.000
 U89  H12   C1   OP4   108.82  3.000
 U89  H11   C1   OP4   110.55  3.000
 U89  H12   C1   C2    110.73  3.000
 U89  H11   C1   C2    109.89  3.000
 U89  OP4   C1   C2    108.81  3.000
 U89  H22   C2   H21   106.34  3.000
 U89  H22   C2   C3    110.06  3.000
 U89  H21   C2   C3    110.20  3.000
 U89  H22   C2   C1    106.65  3.000
 U89  H21   C2   C1    109.76  3.000
 U89  C3    C2   C1    113.54  3.000
 U89  H32   C3   H31   106.24  3.000
 U89  H32   C3   C4    107.70  3.000
 U89  H31   C3   C4    109.47  3.000
 U89  H32   C3   C2    110.27  3.000
 U89  H31   C3   C2    109.76  3.000
 U89  C4    C3   C2    113.16  3.000
 U89  H42   C4   H41   107.10  3.000
 U89  H42   C4   N5    108.21  3.000
 U89  H41   C4   N5    109.50  3.000
 U89  H42   C4   C3    110.37  3.000
 U89  H41   C4   C3    109.57  3.000
 U89  N5    C4   C3    111.96  3.000
 U89  HN5   N5   C6    117.99  3.000
 U89  HN5   N5   C4    116.88  3.000
 U89  C6    N5   C4    125.13  3.000
 U89  C7    C6   O6    121.67  3.000
 U89  C7    C6   N5    113.88  3.000
 U89  O6    C6   N5    124.44  3.000
 U89  H72   C7   H71   107.78  3.000
 U89  H72   C7   S     110.63  3.000
 U89  H71   C7   S     109.30  3.000
 U89  H72   C7   C6    111.61  3.000
 U89  H71   C7   C6    108.33  3.000
 U89  S     C7   C6    109.13  3.000
 U89  C8    S    C7     99.51  3.000
 U89  H82   C8   H81   105.93  3.000
 U89  H82   C8   C9    110.84  3.000
 U89  H81   C8   C9    109.75  3.000
 U89  H82   C8   S     109.25  3.000
 U89  H81   C8   S     106.24  3.000
 U89  C9    C8   S     114.39  3.000
 U89  N10   C9   O9    122.02  3.000
 U89  N10   C9   C8    115.74  3.000
 U89  O9    C9   C8    122.23  3.000
 U89  H112  C11  H111  106.98  3.000
 U89  H112  C11  C12   110.25  3.000
 U89  H111  C11  C12   110.50  3.000
 U89  H112  C11  N10   107.39  3.000
 U89  H111  C11  N10   108.93  3.000
 U89  C12   C11  N10   112.59  3.000
 U89  H122  C12  H121  106.72  3.000
 U89  H122  C12  C13   109.25  3.000
 U89  H121  C12  C13   109.82  3.000
 U89  H122  C12  C11   109.24  3.000
 U89  H121  C12  C11   109.38  3.000
 U89  C13   C12  C11   112.27  3.000
 U89  H132  C13  H131  105.20  3.000
 U89  H132  C13  C14   109.08  3.000
 U89  H131  C13  C14   110.54  3.000
 U89  H132  C13  C12   109.03  3.000
 U89  H131  C13  C12   108.36  3.000
 U89  C14   C13  C12   114.24  3.000
 U89  C20   C14  C15   117.92  3.000
 U89  C20   C14  C13   122.44  3.000
 U89  C15   C14  C13   119.62  3.000
 U89  N16   C15  O15   118.21  3.000
 U89  N16   C15  C14   114.68  3.000
 U89  O15   C15  C14   127.11  3.000
 U89  HN6   N16  C17   119.91  3.000
 U89  HN6   N16  C15   116.70  3.000
 U89  C17   N16  C15   123.39  3.000
 U89  N19   C17  N18   119.78  3.000
 U89  N19   C17  N16   122.35  3.000
 U89  N18   C17  N16   117.84  3.000
 U89  HN82  N18  HN81  116.69  3.000
 U89  HN82  N18  C17   121.22  3.000
 U89  HN81  N18  C17   117.72  3.000
 U89  C20   N19  C17   117.44  3.000
 U89  N21   C20  N19   113.99  3.000
 U89  N21   C20  C14   121.78  3.000
 U89  N19   C20  C14   124.21  3.000
 U89  HN12  N21  HN11  115.74  3.000
 U89  HN12  N21  C20   120.18  3.000
 U89  HN11  N21  C20   117.51  3.000
 U89  C27   C22  C23   119.73  3.000
 U89  C27   C22  N10   119.78  3.000
 U89  C23   C22  N10   120.46  3.000
 U89  H23   C23  C24   120.00  3.000
 U89  H23   C23  C22   119.88  3.000
 U89  C24   C23  C22   120.12  3.000
 U89  H24   C24  C25   120.94  3.000
 U89  H24   C24  C23   118.72  3.000
 U89  C25   C24  C23   120.31  3.000
 U89  C28   C25  C26   118.64  3.000
 U89  C28   C25  C24   121.98  3.000
 U89  C26   C25  C24   119.34  3.000
 U89  H26   C26  C27   119.63  3.000
 U89  H26   C26  C25   119.99  3.000
 U89  C27   C26  C25   120.37  3.000
 U89  H27   C27  C26   120.16  3.000
 U89  H27   C27  C22   119.74  3.000
 U89  C26   C27  C22   120.10  3.000
 U89  O28   C28  C25   121.61  3.000
 U89  O28   C28  N     122.38  3.000
 U89  C25   C28  N     116.00  3.000
 U89  P     OP4  C1    120.46  3.000
 U89  OP3   P    OP2   105.80  3.000
 U89  OP3   P    OP1   116.89  3.000
 U89  OP2   P    OP1   114.12  3.000
 U89  OP3   P    OP4    96.86  3.000
 U89  OP2   P    OP4   103.05  3.000
 U89  OP1   P    OP4   117.81  3.000
 U89  HOP2  OP2  P     113.74  3.000
 U89  HOP3  OP3  P     113.81  3.000
 U89  C22   N10  C11   116.94  3.000
 U89  C22   N10  C9    122.78  3.000
 U89  C11   N10  C9    120.13  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
 U89  CONST_01  C17   N16  C15  C14     0.00   0.0  0
 U89  CONST_02  C17   N19  C20  C14     0.00   0.0  0
 U89  CONST_03  N19   C20  C14  C15     0.00   0.0  0
 U89  CONST_04  N19   C17  N16  C15     0.00   0.0  0
 U89  CONST_05  C20   C14  C15  N16     0.00   0.0  0
 U89  CONST_06  C20   N19  C17  N16     0.00   0.0  0
 U89  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 U89  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 U89  CONST_09  C26   C27  C22  C23     0.00   0.0  0
 U89  CONST_10  C26   C25  C24  C23     0.00   0.0  0
 U89  CONST_11  C27   C22  C23  C24     0.00   0.0  0
 U89  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 U89  CONST_13  C24   C23  C22  N10   180.00   0.0  0
 U89  CONST_14  C26   C27  C22  N10   180.00   0.0  0
 U89  CONST_15  N16   C15  C14  C13   180.00   0.0  0
 U89  CONST_16  N19   C20  C14  C13   180.00   0.0  0
 U89  CONST_17  N21   C20  C14  C15   180.00   0.0  0
 U89  CONST_18  N18   C17  N16  C15   180.00   0.0  0
 U89  CONST_19  C20   C14  C15  O15   180.00   0.0  0
 U89  CONST_20  C17   N16  C15  O15   180.00   0.0  0
 U89  CONST_21  N21   C20  N19  C17   180.00   0.0  0
 U89  CONST_22  C20   N19  C17  N18   180.00   0.0  0
 U89  CONST_23  C28   C25  C24  C23   180.00   0.0  0
 U89  CONST_24  C28   C25  C26  C27   180.00   0.0  0
 U89  CONST_25  HN6   N16  C15  C14   180.00   0.0  0
 U89  CONST_26  H24   C24  C23  C22   180.00   0.0  0
 U89  CONST_27  H26   C26  C27  C22   180.00   0.0  0
 U89  CONST_28  H27   C27  C22  C23   180.00   0.0  0
 U89  CONST_29  H23   C23  C24  C25   180.00   0.0  0
 U89  CONST_34  HN11  N21  C20  C14   180.00   0.0  0
 U89  CONST_36  HN81  N18  C17  N16   180.00   0.0  0
 U89  CONST_37  HN82  N18  C17  N16     0.00   0.0  0
 U89  CONST_38  C25   C28  N    CA    180.00   0.0  0
 U89  CONST_39  C22   N10  C9   C8      0.00   0.0  0
 U89  CONST_40  C22   N10  C9   O9    180.00   0.0  0
 U89  CONST_41  HN    N    C28  C25     0.00   0.0  0
 U89  CONST_42  O28   C28  N    CA      0.00   0.0  0
 U89  CONST_43  O6    C6   N5   C4      0.00   0.0  0
 U89  CONST_44  C7    C6   N5   C4    180.00   0.0  0
 U89  CONST_45  C11   N10  C9   C8    180.00   0.0  0
 U89  CONST_46  C11   N10  C9   O9      0.00   0.0  0
 U89  CONST_47  HN5   N5   C6   O6    180.00   0.0  0
 U89  CONST_48  HOT   OT1  C    CA    180.00   0.0  0
 U89  CONST_49  HOE   OE1  CD   CG    180.00   0.0  0
 U89  Var_01    C24   C25  C28  N     -32.02  30.0  2
 U89  Var_02    C15   C14  C13  C12   -99.66  30.0  2
 U89  Var_03    C14   C13  C12  C11    62.26  30.0  3
 U89  Var_04    C22   N10  C11  C12    87.72  30.0  2
 U89  Var_05    CD    CG   CB   CA   -176.66  30.0  3
 U89  Var_06    OE1   CD   CG   CB   -177.83  30.0  3
 U89  Var_07    C4    C3   C2   C1   -177.84  30.0  3
 U89  Var_08    OP1   P    OP4  C1     57.15  30.0  3
 U89  Var_09    N5    C4   C3   C2     63.06  30.0  3
 U89  Var_10    OP4   C1   C2   C3    -63.43  30.0  1
 U89  Var_11    C6    N5   C4   C3   -126.85  30.0  3
 U89  Var_12    S     C7   C6   N5    150.93  30.0  3
 U89  Var_13    C9    C8   S    C7     72.75  30.0  3
 U89  Var_14    O9    C9   C8   S      -2.31  30.0  3
 U89  Var_15    C13   C12  C11  N10  -178.92  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
 U89  chir_01  CA  N  CB  C  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
 U89  plan-1  C13   0.020
 U89  plan-1  C14   0.020
 U89  plan-1  C15   0.020
 U89  plan-1  O15   0.020
 U89  plan-1  N16   0.020
 U89  plan-1  C17   0.020
 U89  plan-1  N18   0.020
 U89  plan-1  N19   0.020
 U89  plan-1  C20   0.020
 U89  plan-1  N21   0.020
 U89  plan-1  HN6   0.020
 U89  plan-2  C20   0.020
 U89  plan-2  N21   0.020
 U89  plan-2  HN11  0.020
 U89  plan-2  HN12  0.020
 U89  plan-3  CG    0.020
 U89  plan-3  CD    0.020
 U89  plan-3  OE1   0.020
 U89  plan-3  OE2   0.020
 U89  plan-3  HOE   0.020
 U89  plan-4  CA    0.020
 U89  plan-4  C     0.020
 U89  plan-4  OT1   0.020
 U89  plan-4  OT2   0.020
 U89  plan-4  HOT   0.020
 U89  plan-5  C22   0.020
 U89  plan-5  C23   0.020
 U89  plan-5  C24   0.020
 U89  plan-5  C25   0.020
 U89  plan-5  C26   0.020
 U89  plan-5  C27   0.020
 U89  plan-5  C28   0.020
 U89  plan-5  H23   0.020
 U89  plan-5  H24   0.020
 U89  plan-5  H26   0.020
 U89  plan-5  H27   0.020
 U89  plan-5  N10   0.020
 U89  plan-6  C4    0.020
 U89  plan-6  N5    0.020
 U89  plan-6  C6    0.020
 U89  plan-6  O6    0.020
 U89  plan-6  C7    0.020
 U89  plan-6  HN5   0.020
 U89  plan-7  C8    0.020
 U89  plan-7  C9    0.020
 U89  plan-7  O9    0.020
 U89  plan-7  C11   0.020
 U89  plan-7  C22   0.020
 U89  plan-7  N10   0.020
 U89  plan-8  N     0.020
 U89  plan-8  CA    0.020
 U89  plan-8  C25   0.020
 U89  plan-8  C28   0.020
 U89  plan-8  O28   0.020
 U89  plan-8  HN    0.020
 U89  plan-9  C17   0.020
 U89  plan-9  N18   0.020
 U89  plan-9  HN81  0.020
 U89  plan-9  HN82  0.020

