# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  5 18:46:17 2022
#   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  82  48  .  2022-04-11  2022-04-11
;
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  -0.661  66.2697   -6.6103  25.1934
 U89  CA    C  CH1    0  -0.176  64.8678   -6.6413  25.5546
 U89  CB    C  CH2    0  -0.429  64.4229   -8.0091  26.0724
 U89  CG    C  CH2    0  -0.520  64.8412   -9.1570  25.1666
 U89  CD    C  C      0   0.382  64.2639  -10.5358  25.5225
 U89  OE1   O  OC    -1  -0.599  64.8217  -11.5239  24.9695
 U89  OE2   O  O      0  -0.648  63.2838  -10.6034  26.2790
 U89  C     C  C      0   0.416  64.4698   -5.4400  26.4656
 U89  OT1   O  OC    -1  -0.554  63.4445   -5.6026  27.1544
 U89  OT2   O  O      0  -0.635  65.1557   -4.4075  26.3686
 U89  C1    C  CH2    0  -0.134  73.7865    1.6766  18.7125
 U89  C2    C  CH2    0  -0.495  74.4621    1.0505  19.9202
 U89  C3    C  CH2    0  -0.444  75.7038    0.2496  19.5634
 U89  C4    C  CH2    0  -0.297  76.3004   -0.4908  20.7482
 U89  N5    N  NH1    0  -0.617  75.3845   -1.5099  21.2233
 U89  C6    C  C      0   0.545  75.4159   -2.0285  22.4567
 U89  O6    O  O      0  -0.509  76.2066   -1.6835  23.3220
 U89  C7    C  CH2    0  -0.682  74.3388   -3.0647  22.7200
 U89  S     S  S2     0   0.035  74.5770   -3.7672  24.3686
 U89  C8    C  CH2    0  -0.713  73.1783   -4.8985  24.3877
 U89  C9    C  C      0   0.501  73.4086   -6.1754  23.5884
 U89  O9    O  O      0  -0.466  74.4018   -6.3447  22.9060
 U89  C11   C  CH2    0  -0.336  72.5082   -8.3744  22.9633
 U89  C12   C  CH2    0  -0.428  71.7331   -8.3717  21.6493
 U89  C13   C  CH2    0  -0.500  71.2426   -9.7689  21.2491
 U89  C14   C  CR6    0  -0.081  70.2916  -10.3862  22.2357
 U89  C15   C  CR6    0   0.537  70.7548  -11.3947  23.1186
 U89  O15   O  OC     0  -0.571  71.8898  -11.8718  23.1717
 U89  N16   N  NR16   0  -0.689  69.7950  -11.8771  24.0115
 U89  C17   C  CR6    0   0.554  68.5162  -11.4303  24.0634
 U89  N18   N  NH2    0  -0.757  67.6966  -11.9721  24.9601
 U89  N19   N  N      0  -0.434  68.0882  -10.4874  23.2562
 U89  C20   C  CR6    0   0.346  68.9639   -9.9822  22.3601
 U89  N21   N  NH2    0  -0.853  68.4514   -8.9890  21.5915
 U89  C22   C  CR6    0   0.290  71.1882   -6.8757  24.3417
 U89  C23   C  CR16   0  -0.240  70.2295   -6.0451  23.7731
 U89  C24   C  CR16   0  -0.336  68.9657   -5.9547  24.3335
 U89  C25   C  CR6    0   0.092  68.6425   -6.6949  25.4682
 U89  C26   C  CR16   0  -0.284  69.6245   -7.4803  26.0649
 U89  C27   C  CR16   0  -0.201  70.8862   -7.5762  25.5035
 U89  C28   C  C      0   0.545  67.2713   -6.6831  26.0731
 U89  O28   O  O      0  -0.605  67.1156   -6.8057  27.2809
 U89  OP4   O  O2     0  -0.565  74.6395    2.5707  18.0615
 U89  P     P  P      0   1.166  74.5667    2.6644  16.3492
 U89  OP1   O  O      0  -1.102  73.1212    3.0442  16.0333
 U89  OP2   O  OP    -1  -0.920  74.9693    1.2704  15.8705
 U89  OP3   O  OP    -1  -0.841  75.5920    3.7580  16.0768
 U89  HN    H  HNH1   0   0.381  66.4948   -6.6571  24.2142
 U89  HA    H  HCH1   0   0.203  64.3405   -6.4740  24.6073
 U89  HB1   H  HCH2   0   0.259  64.8037   -8.1749  27.0830
 U89  HB2   H  HCH2   0   0.202  63.3377   -7.9890  26.1565
 U89  HG1   H  HCH2   0   0.204  64.5382   -8.9419  24.1327
 U89  HG2   H  HCH2   0   0.176  65.9310   -9.2392  25.1267
 U89  H11   H  HCH2   0   0.237  73.4520    0.8633  18.0533
 U89  H12   H  HCH2   0   0.199  72.8737    2.1857  19.0603
 U89  H21   H  HCH2   0   0.242  74.7265    1.8243  20.6489
 U89  H22   H  HCH2   0   0.207  73.7312    0.4033  20.4159
 U89  H31   H  HCH2   0   0.265  75.4731   -0.4629  18.7634
 U89  H32   H  HCH2   0   0.210  76.4700    0.9128  19.1590
 U89  H41   H  HCH2   0   0.253  77.2579   -0.9381  20.4648
 U89  H42   H  HCH2   0   0.281  76.5027    0.2092  21.5612
 U89  HN5   H  HNH1   0   0.390  74.7408   -1.9029  20.5534
 U89  H71   H  HCH2   0   0.266  73.3544   -2.5924  22.6599
 U89  H72   H  HCH2   0   0.301  74.3730   -3.8465  21.9593
 U89  H81   H  HCH2   0   0.315  72.9911   -5.1466  25.4354
 U89  H82   H  HCH2   0   0.320  72.2842   -4.3780  24.0373
 U89  H111  H  HCH2   0   0.279  73.5551   -8.6255  22.8038
 U89  H112  H  HCH2   0   0.259  72.0986   -9.1350  23.6286
 U89  H121  H  HCH2   0   0.238  70.8646   -7.7166  21.7455
 U89  H122  H  HCH2   0   0.261  72.3506   -7.9486  20.8527
 U89  H131  H  HCH2   0   0.271  70.7820   -9.6985  20.2576
 U89  H132  H  HCH2   0   0.220  72.1000  -10.4319  21.1190
 U89  HN6   H  HNR6   0   0.420  70.0999  -12.5991  24.6499
 U89  HN81  H  HNH2   0   0.397  66.6915  -11.7210  25.0146
 U89  HN82  H  HNH2   0   0.405  68.0261  -12.7026  25.5679
 U89  HN11  H  HNH2   0   0.363  67.4496   -8.8950  21.5783
 U89  HN12  H  HNH2   0   0.371  68.9168   -8.7312  20.7387
 U89  H23   H  HCR6   0   0.284  70.4671   -5.4771  22.8822
 U89  H24   H  HCR6   0   0.202  68.2372   -5.3007  23.8712
 U89  H26   H  HCR6   0   0.259  69.3960   -8.0395  26.9626
 U89  H27   H  HCR6   0   0.259  71.6352   -8.2158  25.9533
 U89  N10   N  NT     0  -0.488  72.4248   -7.1022  23.6821

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    1.448  0.020  1.448
 U89  N    C28   single    1.335  0.020  1.335
 U89  N    HN    single    0.860  0.020  1.020
 U89  CA   CB    single    1.529  0.020  1.529
 U89  CA   C     single    1.559  0.020  1.559
 U89  CA   HA    single    0.970  0.020  1.090
 U89  CB   CG    single    1.521  0.020  1.521
 U89  CB   HB1   single    0.970  0.020  1.090
 U89  CB   HB2   single    0.970  0.020  1.090
 U89  CG   CD    single    1.537  0.020  1.537
 U89  CG   HG1   single    0.970  0.020  1.090
 U89  CG   HG2   single    0.970  0.020  1.090
 U89  CD   OE1   deloc     1.262  0.020  1.262
 U89  CD   OE2   deloc     1.240  0.020  1.240
 U89  C    OT1   deloc     1.246  0.020  1.246
 U89  C    OT2   deloc     1.243  0.020  1.243
 U89  C1   C2    single    1.519  0.020  1.519
 U89  C1   OP4   single    1.397  0.020  1.397
 U89  C1   H11   single    0.970  0.020  1.090
 U89  C1   H12   single    0.970  0.020  1.090
 U89  C2   C3    single    1.520  0.020  1.520
 U89  C2   H21   single    0.970  0.020  1.090
 U89  C2   H22   single    0.970  0.020  1.090
 U89  C3   C4    single    1.519  0.020  1.519
 U89  C3   H31   single    0.970  0.020  1.090
 U89  C3   H32   single    0.970  0.020  1.090
 U89  C4   N5    single    1.450  0.020  1.450
 U89  C4   H41   single    0.970  0.020  1.090
 U89  C4   H42   single    0.970  0.020  1.090
 U89  N5   C6    single    1.338  0.020  1.338
 U89  N5   HN5   single    0.860  0.020  1.020
 U89  C6   O6    double    1.222  0.020  1.222
 U89  C6   C7    single    1.518  0.020  1.518
 U89  C7   S     single    1.808  0.020  1.808
 U89  C7   H71   single    0.970  0.020  1.090
 U89  C7   H72   single    0.970  0.020  1.090
 U89  S    C8    single    1.799  0.020  1.799
 U89  C8   C9    single    1.524  0.020  1.524
 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    1.355  0.020  1.355
 U89  N10  C11   single    1.464  0.020  1.464
 U89  N10  C22   single    1.420  0.020  1.420
 U89  C11  C12   single    1.525  0.020  1.525
 U89  C11  H111  single    0.970  0.020  1.090
 U89  C11  H112  single    0.970  0.020  1.090
 U89  C12  C13   single    1.534  0.020  1.534
 U89  C12  H121  single    0.970  0.020  1.090
 U89  C12  H122  single    0.970  0.020  1.090
 U89  C13  C14   single    1.503  0.020  1.503
 U89  C13  H131  single    0.970  0.020  1.090
 U89  C13  H132  single    0.970  0.020  1.090
 U89  C14  C15   aromatic  1.418  0.020  1.418
 U89  C14  C20   aromatic  1.393  0.020  1.393
 U89  C15  O15   double    1.232  0.020  1.232
 U89  C15  N16   aromatic  1.397  0.020  1.397
 U89  N16  C17   aromatic  1.356  0.020  1.356
 U89  N16  HN6   single    0.860  0.020  1.020
 U89  C17  N18   single    1.330  0.020  1.330
 U89  C17  N19   aromatic  1.313  0.020  1.313
 U89  N18  HN81  single    0.860  0.020  1.020
 U89  N18  HN82  single    0.860  0.020  1.020
 U89  N19  C20   aromatic  1.351  0.020  1.351
 U89  C20  N21   single    1.356  0.020  1.356
 U89  N21  HN11  single    0.890  0.020  1.040
 U89  N21  HN12  single    0.890  0.020  1.040
 U89  C22  C23   aromatic  1.390  0.020  1.390
 U89  C22  C27   aromatic  1.390  0.020  1.390
 U89  C23  C24   aromatic  1.385  0.020  1.385
 U89  C23  H23   single    0.930  0.020  1.080
 U89  C24  C25   aromatic  1.393  0.020  1.393
 U89  C24  H24   single    0.930  0.020  1.080
 U89  C25  C26   aromatic  1.392  0.020  1.392
 U89  C25  C28   single    1.499  0.020  1.499
 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    1.224  0.020  1.224
 U89  OP4  P     single    1.716  0.020  1.716
 U89  P    OP1   deloc     1.528  0.020  1.528
 U89  P    OP2   deloc     1.528  0.020  1.528
 U89  P    OP3   deloc     1.524  0.020  1.524

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   118.10  3.000
 U89  HN    N    CA    117.29  3.000
 U89  C28   N    CA    124.11  3.000
 U89  HA    CA   C     105.33  3.000
 U89  HA    CA   CB    106.80  3.000
 U89  C     CA   CB    114.65  3.000
 U89  HA    CA   N     104.28  3.000
 U89  C     CA   N     112.11  3.000
 U89  CB    CA   N     112.67  3.000
 U89  HB2   CB   HB1   106.19  3.000
 U89  HB2   CB   CG    109.52  3.000
 U89  HB1   CB   CG    109.91  3.000
 U89  HB2   CB   CA    107.44  3.000
 U89  HB1   CB   CA    110.34  3.000
 U89  CG    CB   CA    113.17  3.000
 U89  HG2   CG   HG1   104.79  3.000
 U89  HG2   CG   CD    108.39  3.000
 U89  HG1   CG   CD    106.86  3.000
 U89  HG2   CG   CB    110.65  3.000
 U89  HG1   CG   CB    109.68  3.000
 U89  CD    CG   CB    115.84  3.000
 U89  OE2   CD   OE1   125.03  3.000
 U89  OE2   CD   CG    119.15  3.000
 U89  OE1   CD   CG    115.78  3.000
 U89  OT2   C    OT1   127.26  3.000
 U89  OT2   C    CA    116.96  3.000
 U89  OT1   C    CA    115.63  3.000
 U89  H12   C1   H11   106.21  3.000
 U89  H12   C1   OP4   110.93  3.000
 U89  H11   C1   OP4   112.33  3.000
 U89  H12   C1   C2    107.94  3.000
 U89  H11   C1   C2    107.90  3.000
 U89  OP4   C1   C2    111.28  3.000
 U89  H22   C2   H21   106.12  3.000
 U89  H22   C2   C3    109.88  3.000
 U89  H21   C2   C3    109.34  3.000
 U89  H22   C2   C1    107.86  3.000
 U89  H21   C2   C1    110.19  3.000
 U89  C3    C2   C1    113.20  3.000
 U89  H32   C3   H31   105.81  3.000
 U89  H32   C3   C4    108.03  3.000
 U89  H31   C3   C4    109.58  3.000
 U89  H32   C3   C2    109.90  3.000
 U89  H31   C3   C2    110.00  3.000
 U89  C4    C3   C2    113.24  3.000
 U89  H42   C4   H41   107.03  3.000
 U89  H42   C4   N5    108.88  3.000
 U89  H41   C4   N5    110.50  3.000
 U89  H42   C4   C3    109.94  3.000
 U89  H41   C4   C3    109.94  3.000
 U89  N5    C4   C3    110.48  3.000
 U89  HN5   N5   C6    118.43  3.000
 U89  HN5   N5   C4    117.33  3.000
 U89  C6    N5   C4    124.02  3.000
 U89  C7    C6   O6    121.95  3.000
 U89  C7    C6   N5    114.07  3.000
 U89  O6    C6   N5    123.94  3.000
 U89  H72   C7   H71   107.42  3.000
 U89  H72   C7   S     110.68  3.000
 U89  H71   C7   S     109.67  3.000
 U89  H72   C7   C6    110.24  3.000
 U89  H71   C7   C6    109.54  3.000
 U89  S     C7   C6    109.27  3.000
 U89  C8    S    C7     98.72  3.000
 U89  H82   C8   H81   105.99  3.000
 U89  H82   C8   C9    110.77  3.000
 U89  H81   C8   C9    109.78  3.000
 U89  H82   C8   S     109.47  3.000
 U89  H81   C8   S     106.63  3.000
 U89  C9    C8   S     113.82  3.000
 U89  N10   C9   O9    122.43  3.000
 U89  N10   C9   C8    115.29  3.000
 U89  O9    C9   C8    122.28  3.000
 U89  H112  C11  H111  106.85  3.000
 U89  H112  C11  C12   109.63  3.000
 U89  H111  C11  C12   111.28  3.000
 U89  H112  C11  N10   106.57  3.000
 U89  H111  C11  N10   109.10  3.000
 U89  C12   C11  N10   113.11  3.000
 U89  H122  C12  H121  106.33  3.000
 U89  H122  C12  C13   110.06  3.000
 U89  H121  C12  C13   108.36  3.000
 U89  H122  C12  C11   109.96  3.000
 U89  H121  C12  C11   109.23  3.000
 U89  C13   C12  C11   112.68  3.000
 U89  H132  C13  H131  105.15  3.000
 U89  H132  C13  C14   109.01  3.000
 U89  H131  C13  C14   110.76  3.000
 U89  H132  C13  C12   109.46  3.000
 U89  H131  C13  C12   108.19  3.000
 U89  C14   C13  C12   113.90  3.000
 U89  C20   C14  C15   117.50  3.000
 U89  C20   C14  C13   122.85  3.000
 U89  C15   C14  C13   119.61  3.000
 U89  N16   C15  O15   118.13  3.000
 U89  N16   C15  C14   114.78  3.000
 U89  O15   C15  C14   127.09  3.000
 U89  HN6   N16  C17   119.72  3.000
 U89  HN6   N16  C15   116.31  3.000
 U89  C17   N16  C15   123.97  3.000
 U89  N19   C17  N18   120.41  3.000
 U89  N19   C17  N16   121.38  3.000
 U89  N18   C17  N16   118.21  3.000
 U89  HN82  N18  HN81  117.48  3.000
 U89  HN82  N18  C17   120.09  3.000
 U89  HN81  N18  C17   122.26  3.000
 U89  C20   N19  C17   117.71  3.000
 U89  N21   C20  N19   113.87  3.000
 U89  N21   C20  C14   121.45  3.000
 U89  N19   C20  C14   124.64  3.000
 U89  HN12  N21  HN11  115.21  3.000
 U89  HN12  N21  C20   119.58  3.000
 U89  HN11  N21  C20   116.87  3.000
 U89  C27   C22  C23   119.55  3.000
 U89  C27   C22  N10   119.82  3.000
 U89  C23   C22  N10   120.40  3.000
 U89  H23   C23  C24   119.91  3.000
 U89  H23   C23  C22   119.91  3.000
 U89  C24   C23  C22   120.18  3.000
 U89  H24   C24  C25   120.85  3.000
 U89  H24   C24  C23   118.72  3.000
 U89  C25   C24  C23   120.43  3.000
 U89  C28   C25  C26   118.48  3.000
 U89  C28   C25  C24   122.48  3.000
 U89  C26   C25  C24   119.04  3.000
 U89  H26   C26  C27   119.55  3.000
 U89  H26   C26  C25   119.88  3.000
 U89  C27   C26  C25   120.55  3.000
 U89  H27   C27  C26   120.20  3.000
 U89  H27   C27  C22   119.65  3.000
 U89  C26   C27  C22   120.14  3.000
 U89  O28   C28  C25   120.93  3.000
 U89  O28   C28  N     124.07  3.000
 U89  C25   C28  N     114.89  3.000
 U89  P     OP4  C1    118.30  3.000
 U89  OP3   P    OP2   114.93  3.000
 U89  OP3   P    OP1   114.92  3.000
 U89  OP2   P    OP1   114.29  3.000
 U89  OP3   P    OP4   100.89  3.000
 U89  OP2   P    OP4   104.57  3.000
 U89  OP1   P    OP4   105.07  3.000
 U89  C22   N10  C11   114.61  3.000
 U89  C22   N10  C9    123.74  3.000
 U89  C11   N10  C9    121.28  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  Var_01    C24   C25  C28  N      36.19  30.0  2
 U89  Var_02    C15   C14  C13  C12  -103.14  30.0  2
 U89  Var_03    C14   C13  C12  C11    61.62  30.0  3
 U89  Var_04    C22   N10  C11  C12    75.73  30.0  2
 U89  Var_05    CD    CG   CB   CA   -171.91  30.0  3
 U89  Var_06    OE1   CD   CG   CB   -165.25  30.0  3
 U89  Var_07    C4    C3   C2   C1   -174.22  30.0  3
 U89  Var_08    OP1   P    OP4  C1     58.40  30.0  3
 U89  Var_09    N5    C4   C3   C2     65.23  30.0  3
 U89  Var_10    OP4   C1   C2   C3    -61.11  30.0  1
 U89  Var_11    C6    N5   C4   C3   -158.22  30.0  3
 U89  Var_12    S     C7   C6   N5    175.72  30.0  3
 U89  Var_13    C9    C8   S    C7     77.61  30.0  3
 U89  Var_14    O9    C9   C8   S      -6.36  30.0  3
 U89  Var_15    C13   C12  C11  N10  -152.15  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-4  CA    0.020
 U89  plan-4  C     0.020
 U89  plan-4  OT1   0.020
 U89  plan-4  OT2   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

