# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 03:19:18 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[(3~{S})-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4~{H}-1,2,4-triazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)[C@H](COc2ccc(cc12)C#CC3CCOCC3)NC(=O)c4[nH]c(Cc5ccccc5)nn4
#
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
 3IU  3IU  "N-[(3S)-5-methyl-7-[2-(oxan-4-yl)ethynyl]-4-oxidanylidene-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(phenylmethyl)-4H-1,2,4-triazole-3-carboxamide"  ligand  63  36  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3IU
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
 3IU  C4   C  CR16  0  -0.346   -7.9003  -17.1473  21.4181
 3IU  C14  C  CH2   0  -0.624   -7.4092  -12.4707  31.0085
 3IU  C5   C  CR6   0   0.272   -6.8998  -17.2994  22.3663
 3IU  C6   C  CR6   0   0.323   -5.6541  -16.7034  22.1524
 3IU  C7   C  C     0   0.560   -6.7915  -17.6254  24.7624
 3IU  C8   C  CH1   0  -0.298   -6.2155  -16.2100  24.8334
 3IU  C9   C  CH2   0  -0.143   -4.7920  -16.1544  24.2602
 3IU  C12  C  CR5   0   0.320   -6.7539  -14.3946  28.0511
 3IU  C13  C  CR5   0   0.448   -6.9889  -13.4327  29.9550
 3IU  N1   N  NT    0  -0.545   -7.1118  -18.0755  23.5227
 3IU  N2   N  NH1   0  -0.640   -6.1943  -15.7379  26.1857
 3IU  C3   C  CR6   0  -0.134   -7.6730  -16.4071  20.2569
 3IU  N3   N  N     0  -0.314   -6.0534  -15.0674  28.9196
 3IU  C1   C  CR16  0  -0.331   -5.4267  -15.9550  21.0078
 3IU  C15  C  CR6   0   0.112   -6.9558  -11.0648  30.6959
 3IU  C16  C  CR16  0  -0.310   -7.8592  -10.1045  30.2542
 3IU  C17  C  CR16  0  -0.237   -7.4295   -8.8193  29.9458
 3IU  C18  C  CR16  0  -0.265   -6.0898   -8.4835  30.0774
 3IU  C19  C  CR16  0  -0.238   -5.1810   -9.4385  30.5181
 3IU  C2   C  CR16  0  -0.302   -6.4242  -15.8132  20.0589
 3IU  C20  C  CR16  0  -0.279   -5.6121  -10.7207  30.8235
 3IU  C21  C  CSP   0   0.079   -8.7169  -16.2471  19.2991
 3IU  C22  C  CSP   0   0.213   -9.6038  -16.1032  18.4949
 3IU  C23  C  CH1   0  -0.469  -10.7041  -15.9378  17.5555
 3IU  C24  C  CH2   0  -0.443  -11.4689  -17.2499  17.3391
 3IU  C25  C  CH2   0  -0.182  -12.6527  -17.0110  16.4153
 3IU  C26  C  CH2   0  -0.182  -12.8555  -14.7706  17.0488
 3IU  C27  C  CH2   0  -0.444  -11.6878  -14.8546  18.0185
 3IU  N4   N  N     0  -0.314   -6.1983  -14.4655  30.1172
 3IU  N5   N  NR15  0  -0.621   -7.3611  -13.3561  28.6617
 3IU  O1   O  O2    0  -0.482   -4.6634  -16.8959  23.0607
 3IU  O2   O  O     0  -0.452   -6.9692  -18.2917  25.7630
 3IU  O3   O  O     0  -0.455   -7.6070  -13.9709  25.9082
 3IU  O4   O  O2    0  -0.477  -13.5150  -16.0083  16.9043
 3IU  H1   H  HCR6  0   0.280   -8.8694  -17.6015  21.5806
 3IU  H2   H  HCH2  0   0.294   -8.4960  -12.5004  31.1162
 3IU  H3   H  HCH2  0   0.292   -6.9827  -12.8111  31.9525
 3IU  H4   H  HCH1  0   0.315   -6.8633  -15.5378  24.2658
 3IU  H5   H  HCH2  0   0.256   -4.0909  -16.5997  24.9672
 3IU  H6   H  HCH2  0   0.252   -4.5125  -15.1067  24.1077
 3IU  H7   H  HCH3  0   0.264   -7.1943  -20.1184  23.9965
 3IU  H8   H  HCH3  0   0.252   -8.7748  -19.3726  23.7189
 3IU  H9   H  HCH3  0   0.259   -7.6909  -19.7011  22.3588
 3IU  H10  H  HNH1  0   0.415   -5.6722  -16.2656  26.8718
 3IU  H12  H  HCR6  0   0.277   -4.4566  -15.5000  20.8546
 3IU  H13  H  HCR6  0   0.254   -8.9071  -10.3611  30.1513
 3IU  H14  H  HCR6  0   0.256   -8.1439   -8.0814  29.6042
 3IU  H15  H  HCR6  0   0.256   -5.7541   -7.4825  29.8392
 3IU  H16  H  HCR6  0   0.256   -4.1347   -9.1829  30.6256
 3IU  H17  H  HCR6  0   0.263   -6.2386  -15.2347  19.1641
 3IU  H18  H  HCR6  0   0.253   -4.8993  -11.4626  31.1650
 3IU  H19  H  HCH1  0   0.271  -10.2831  -15.6251  16.5915
 3IU  H20  H  HCH2  0   0.234  -11.8166  -17.6323  18.3026
 3IU  H21  H  HCH2  0   0.248  -10.8159  -18.0081  16.9027
 3IU  H22  H  HCH2  0   0.199  -12.2829  -16.7429  15.4142
 3IU  H23  H  HCH2  0   0.239  -13.2447  -17.9218  16.3126
 3IU  H24  H  HCH2  0   0.199  -12.4929  -14.4142  16.0728
 3IU  H25  H  HCH2  0   0.239  -13.5958  -14.0524  17.4052
 3IU  H26  H  HCH2  0   0.234  -12.0513  -15.0963  19.0208
 3IU  H27  H  HCH2  0   0.248  -11.1908  -13.8843  18.0743
 3IU  H28  H  HNR5  0   0.438   -7.9655  -12.6684  28.2327
 3IU  C11  C  C     0   0.506   -6.9001  -14.6765  26.6064
 3IU  C10  C  CH3   0  -0.544   -7.7332  -19.3875  23.3977

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
 3IU  C25  C24  single    1.520  0.020  1.520
 3IU  C25  O4   single    1.410  0.020  1.410
 3IU  C24  C23  single    1.534  0.020  1.534
 3IU  O4   C26  single    1.410  0.020  1.410
 3IU  C23  C27  single    1.535  0.020  1.535
 3IU  C23  C22  single    1.456  0.020  1.456
 3IU  C26  C27  single    1.520  0.020  1.520
 3IU  C22  C21  triple    1.206  0.020  1.206
 3IU  C21  C3   single    1.426  0.020  1.426
 3IU  C2   C3   aromatic  1.397  0.020  1.397
 3IU  C2   C1   aromatic  1.384  0.020  1.384
 3IU  C3   C4   aromatic  1.396  0.020  1.396
 3IU  C1   C6   aromatic  1.386  0.020  1.386
 3IU  C4   C5   aromatic  1.387  0.020  1.387
 3IU  C6   C5   aromatic  1.397  0.020  1.397
 3IU  C6   O1   single    1.358  0.020  1.358
 3IU  C5   N1   single    1.409  0.020  1.409
 3IU  O1   C9   single    1.416  0.020  1.416
 3IU  C10  N1   single    1.457  0.020  1.457
 3IU  N1   C7   single    1.357  0.020  1.357
 3IU  C9   C8   single    1.536  0.020  1.536
 3IU  C7   C8   single    1.530  0.020  1.530
 3IU  C7   O2   double    1.215  0.020  1.215
 3IU  C8   N2   single    1.432  0.020  1.432
 3IU  O3   C11  double    1.219  0.020  1.219
 3IU  N2   C11  single    1.342  0.020  1.342
 3IU  C11  C12  single    1.479  0.020  1.479
 3IU  C12  N5   aromatic  1.349  0.020  1.349
 3IU  C12  N3   aromatic  1.303  0.020  1.303
 3IU  N5   C13  aromatic  1.348  0.020  1.348
 3IU  N3   N4   aromatic  1.348  0.020  1.348
 3IU  C17  C16  aromatic  1.390  0.020  1.390
 3IU  C17  C18  aromatic  1.387  0.020  1.387
 3IU  C16  C15  aromatic  1.390  0.020  1.390
 3IU  C13  N4   aromatic  1.311  0.020  1.311
 3IU  C13  C14  single    1.487  0.020  1.487
 3IU  C18  C19  aromatic  1.390  0.020  1.390
 3IU  C15  C14  single    1.510  0.020  1.510
 3IU  C15  C20  aromatic  1.393  0.020  1.393
 3IU  C19  C20  aromatic  1.387  0.020  1.387
 3IU  C4   H1   single    0.930  0.020  1.080
 3IU  C14  H2   single    0.970  0.020  1.090
 3IU  C14  H3   single    0.970  0.020  1.090
 3IU  C8   H4   single    0.970  0.020  1.090
 3IU  C9   H5   single    0.970  0.020  1.090
 3IU  C9   H6   single    0.970  0.020  1.090
 3IU  C10  H7   single    0.970  0.020  1.090
 3IU  C10  H8   single    0.970  0.020  1.090
 3IU  C10  H9   single    0.970  0.020  1.090
 3IU  N2   H10  single    0.860  0.020  1.020
 3IU  C1   H12  single    0.930  0.020  1.080
 3IU  C16  H13  single    0.930  0.020  1.080
 3IU  C17  H14  single    0.930  0.020  1.080
 3IU  C18  H15  single    0.930  0.020  1.080
 3IU  C19  H16  single    0.930  0.020  1.080
 3IU  C2   H17  single    0.930  0.020  1.080
 3IU  C20  H18  single    0.930  0.020  1.080
 3IU  C23  H19  single    0.970  0.020  1.090
 3IU  C24  H20  single    0.970  0.020  1.090
 3IU  C24  H21  single    0.970  0.020  1.090
 3IU  C25  H22  single    0.970  0.020  1.090
 3IU  C25  H23  single    0.970  0.020  1.090
 3IU  C26  H24  single    0.970  0.020  1.090
 3IU  C26  H25  single    0.970  0.020  1.090
 3IU  C27  H26  single    0.970  0.020  1.090
 3IU  C27  H27  single    0.970  0.020  1.090
 3IU  N5   H28  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
 3IU  H1   C4   C3   119.55  3.000
 3IU  H1   C4   C5   119.82  3.000
 3IU  C3   C4   C5   120.63  3.000
 3IU  H3   C14  H2   107.18  3.000
 3IU  H3   C14  C15  110.64  3.000
 3IU  H2   C14  C15  110.15  3.000
 3IU  H3   C14  C13  107.50  3.000
 3IU  H2   C14  C13  109.47  3.000
 3IU  C15  C14  C13  111.76  3.000
 3IU  N1   C5   C6   119.66  3.000
 3IU  N1   C5   C4   120.87  3.000
 3IU  C6   C5   C4   119.45  3.000
 3IU  O1   C6   C1   120.61  3.000
 3IU  O1   C6   C5   119.18  3.000
 3IU  C1   C6   C5   120.19  3.000
 3IU  O2   C7   N1   122.39  3.000
 3IU  O2   C7   C8   121.61  3.000
 3IU  N1   C7   C8   115.99  3.000
 3IU  H4   C8   N2   107.25  3.000
 3IU  H4   C8   C9   109.48  3.000
 3IU  N2   C8   C9   109.07  3.000
 3IU  H4   C8   C7   108.77  3.000
 3IU  N2   C8   C7   110.75  3.000
 3IU  C9   C8   C7   111.42  3.000
 3IU  H6   C9   H5   108.47  3.000
 3IU  H6   C9   O1   111.09  3.000
 3IU  H5   C9   O1   106.08  3.000
 3IU  H6   C9   C8   108.85  3.000
 3IU  H5   C9   C8   109.82  3.000
 3IU  O1   C9   C8   112.42  3.000
 3IU  N5   C12  N3   109.74  3.000
 3IU  N3   C12  C11  127.28  3.000
 3IU  N5   C12  C11  122.97  3.000
 3IU  N5   C13  N4   109.28  3.000
 3IU  N4   C13  C14  126.33  3.000
 3IU  N5   C13  C14  124.39  3.000
 3IU  C10  N1   C7   118.53  3.000
 3IU  C7   N1   C5   122.11  3.000
 3IU  C10  N1   C5   119.33  3.000
 3IU  H10  N2   C8   118.45  3.000
 3IU  H10  N2   C11  118.15  3.000
 3IU  C8   N2   C11  123.27  3.000
 3IU  C21  C3   C2   120.77  3.000
 3IU  C2   C3   C4   119.27  3.000
 3IU  C21  C3   C4   119.95  3.000
 3IU  N4   N3   C12  107.69  3.000
 3IU  H12  C1   C2   120.39  3.000
 3IU  H12  C1   C6   119.39  3.000
 3IU  C2   C1   C6   120.21  3.000
 3IU  C20  C15  C16  119.03  3.000
 3IU  C20  C15  C14  120.04  3.000
 3IU  C16  C15  C14  120.91  3.000
 3IU  H13  C16  C17  119.79  3.000
 3IU  H13  C16  C15  119.66  3.000
 3IU  C17  C16  C15  120.55  3.000
 3IU  H14  C17  C18  120.15  3.000
 3IU  H14  C17  C16  119.76  3.000
 3IU  C18  C17  C16  120.09  3.000
 3IU  H15  C18  C19  120.15  3.000
 3IU  H15  C18  C17  120.17  3.000
 3IU  C19  C18  C17  119.68  3.000
 3IU  H16  C19  C20  119.80  3.000
 3IU  H16  C19  C18  120.08  3.000
 3IU  C20  C19  C18  120.12  3.000
 3IU  H17  C2   C1   119.89  3.000
 3IU  H17  C2   C3   119.87  3.000
 3IU  C1   C2   C3   120.24  3.000
 3IU  H18  C20  C19  119.85  3.000
 3IU  H18  C20  C15  119.61  3.000
 3IU  C19  C20  C15  120.54  3.000
 3IU  C22  C21  C3   180.00  3.000
 3IU  C23  C22  C21  180.00  3.000
 3IU  H19  C23  C27  108.04  3.000
 3IU  H19  C23  C24  108.13  3.000
 3IU  C27  C23  C24  109.07  3.000
 3IU  H19  C23  C22  108.01  3.000
 3IU  C27  C23  C22  111.71  3.000
 3IU  C24  C23  C22  111.75  3.000
 3IU  H21  C24  H20  107.43  3.000
 3IU  H21  C24  C25  109.39  3.000
 3IU  H20  C24  C25  110.05  3.000
 3IU  H21  C24  C23  110.62  3.000
 3IU  H20  C24  C23  109.47  3.000
 3IU  C25  C24  C23  109.85  3.000
 3IU  H23  C25  H22  107.46  3.000
 3IU  H23  C25  O4   107.12  3.000
 3IU  H22  C25  O4   110.35  3.000
 3IU  H23  C25  C24  110.40  3.000
 3IU  H22  C25  C24  109.24  3.000
 3IU  O4   C25  C24  112.16  3.000
 3IU  H25  C26  H24  107.46  3.000
 3IU  H25  C26  O4   107.10  3.000
 3IU  H24  C26  O4   110.34  3.000
 3IU  H25  C26  C27  110.44  3.000
 3IU  H24  C26  C27  109.30  3.000
 3IU  O4   C26  C27  112.10  3.000
 3IU  H27  C27  H26  107.52  3.000
 3IU  H27  C27  C26  109.46  3.000
 3IU  H26  C27  C26  109.98  3.000
 3IU  H27  C27  C23  110.55  3.000
 3IU  H26  C27  C23  109.49  3.000
 3IU  C26  C27  C23  109.81  3.000
 3IU  N3   N4   C13  107.86  3.000
 3IU  H28  N5   C13  127.65  3.000
 3IU  H28  N5   C12  126.92  3.000
 3IU  C13  N5   C12  105.44  3.000
 3IU  C9   O1   C6   115.23  3.000
 3IU  C26  O4   C25  111.95  3.000
 3IU  O3   C11  N2   125.69  3.000
 3IU  N2   C11  C12  113.88  3.000
 3IU  O3   C11  C12  120.43  3.000
 3IU  H9   C10  H8   108.85  3.000
 3IU  H9   C10  H7   108.26  3.000
 3IU  H8   C10  H7   108.68  3.000
 3IU  H9   C10  N1   108.99  3.000
 3IU  H8   C10  N1   111.71  3.000
 3IU  H7   C10  N1   110.28  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
 3IU  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 3IU  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 3IU  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 3IU  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 3IU  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 3IU  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 3IU  CONST_07  N4   C13  N5   C12     0.00   0.0  0
 3IU  CONST_08  C13  N4   N3   C12     0.00   0.0  0
 3IU  CONST_09  N3   C12  N5   C13     0.00   0.0  0
 3IU  CONST_10  N5   C13  N4   N3      0.00   0.0  0
 3IU  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 3IU  CONST_12  C18  C19  C20  C15     0.00   0.0  0
 3IU  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 3IU  CONST_14  C19  C20  C15  C16     0.00   0.0  0
 3IU  CONST_15  C20  C15  C16  C17     0.00   0.0  0
 3IU  CONST_16  C20  C19  C18  C17     0.00   0.0  0
 3IU  CONST_17  N5   C12  N3   N4      0.00   0.0  0
 3IU  CONST_18  C8   C7   N1   C5      0.00   0.0  0
 3IU  CONST_19  C12  N5   C13  C14   180.00   0.0  0
 3IU  CONST_20  N3   N4   C13  C14   180.00   0.0  0
 3IU  CONST_21  C17  C16  C15  C14   180.00   0.0  0
 3IU  CONST_22  C19  C20  C15  C14   180.00   0.0  0
 3IU  CONST_23  C21  C3   C4   C5    180.00   0.0  0
 3IU  CONST_24  C13  N5   C12  C11   180.00   0.0  0
 3IU  CONST_25  N4   N3   C12  C11   180.00   0.0  0
 3IU  CONST_26  C21  C3   C2   C1    180.00   0.0  0
 3IU  CONST_27  O2   C7   N1   C5    180.00   0.0  0
 3IU  CONST_28  C10  N1   C7   C8    180.00   0.0  0
 3IU  CONST_29  H17  C2   C3   C4    180.00   0.0  0
 3IU  CONST_30  H12  C1   C6   C5    180.00   0.0  0
 3IU  CONST_31  H17  C2   C1   C6    180.00   0.0  0
 3IU  CONST_32  H1   C4   C5   C6    180.00   0.0  0
 3IU  CONST_33  H1   C4   C5   N1      0.00   0.0  0
 3IU  CONST_34  H12  C1   C2   C3    180.00   0.0  0
 3IU  CONST_35  H28  N5   C12  N3    180.00   0.0  0
 3IU  CONST_36  H14  C17  C16  C15   180.00   0.0  0
 3IU  CONST_37  H16  C19  C20  C15   180.00   0.0  0
 3IU  CONST_38  H15  C18  C17  C16   180.00   0.0  0
 3IU  CONST_39  H18  C20  C15  C16   180.00   0.0  0
 3IU  CONST_40  H16  C19  C18  C17   180.00   0.0  0
 3IU  CONST_41  H13  C16  C17  C18   180.00   0.0  0
 3IU  CONST_42  H18  C20  C19  C18   180.00   0.0  0
 3IU  CONST_43  H14  C17  C18  C19   180.00   0.0  0
 3IU  CONST_44  H1   C4   C3   C2    180.00   0.0  0
 3IU  CONST_45  H13  C16  C15  C20   180.00   0.0  0
 3IU  CONST_46  H15  C18  C19  C20   180.00   0.0  0
 3IU  CONST_47  H28  N5   C13  N4    180.00   0.0  0
 3IU  CONST_48  H12  C1   C6   O1      0.00   0.0  0
 3IU  CONST_49  C12  C11  N2   C8    180.00   0.0  0
 3IU  CONST_50  O2   C7   N1   C10     0.00   0.0  0
 3IU  CONST_51  O3   C11  N2   C8      0.00   0.0  0
 3IU  CONST_52  H10  N2   C11  C12     0.00   0.0  0
 3IU  CONST_53  H10  N2   C11  O3    180.00   0.0  0
 3IU  Var_01    C7   N1   C5   C4   -131.92  30.0  1
 3IU  Var_02    C9   O1   C6   C5    -75.70  30.0  1
 3IU  Var_03    C7   N1   C5   C6     49.81  30.0  1
 3IU  Var_04    C8   C9   O1   C6     45.69  30.0  1
 3IU  Var_05    C1   C6   O1   C9    106.01  30.0  1
 3IU  Var_06    O4   C25  C24  C23   -56.54  30.0  1
 3IU  Var_07    O4   C26  C27  C23    56.73  30.0  1
 3IU  Var_08    C26  O4   C25  C24    60.00  30.0  1
 3IU  Var_09    C27  C26  O4   C25   -60.09  30.0  1
 3IU  Var_10    C10  N1   C5   C4     46.09  30.0  1
 3IU  Var_11    C10  N1   C5   C6   -132.18  30.0  1
 3IU  Var_12    C16  C15  C14  C13   105.64  30.0  2
 3IU  Var_13    C20  C15  C14  C13   -73.11  30.0  2
 3IU  Var_14    N5   C13  C14  C15   -60.44  30.0  2
 3IU  Var_15    N4   C13  C14  C15   118.63  30.0  2
 3IU  Var_16    H5   C9   O1   C6    165.74  30.0  1
 3IU  Var_17    H6   C9   O1   C6    -76.58  30.0  1
 3IU  Var_18    H22  C25  C24  C23    66.13  30.0  1
 3IU  Var_19    H23  C25  C24  C23  -175.92  30.0  1
 3IU  Var_20    H24  C26  C27  C23   -65.93  30.0  1
 3IU  Var_21    H25  C26  C27  C23   176.06  30.0  1
 3IU  Var_22    H24  C26  O4   C25    61.97  30.0  1
 3IU  Var_23    H25  C26  O4   C25   178.64  30.0  1
 3IU  Var_24    H22  C25  O4   C26   -62.04  30.0  1
 3IU  Var_25    H23  C25  O4   C26  -178.72  30.0  1
 3IU  Var_26    H20  C24  C25  O4     64.05  30.0  1
 3IU  Var_27    H21  C24  C25  O4   -178.14  30.0  1
 3IU  Var_28    H26  C27  C26  O4    -63.82  30.0  1
 3IU  Var_29    H27  C27  C26  O4    178.26  30.0  1
 3IU  Var_30    N5   C12  C11  N2    178.67  30.0  2
 3IU  Var_31    N3   C12  C11  N2     -1.33  30.0  2
 3IU  Var_32    C23  C22  C21  C3    -61.75  30.0  2
 3IU  Var_33    O3   C11  C12  N3    178.96  30.0  2
 3IU  Var_34    O3   C11  C12  N5     -1.03  30.0  2
 3IU  Var_35    H7   C10  N1   C5    134.95  30.0  3
 3IU  Var_36    H8   C10  N1   C5   -104.07  30.0  3
 3IU  Var_37    H9   C10  N1   C5     16.24  30.0  3
 3IU  Var_38    H7   C10  N1   C7    -46.97  30.0  3
 3IU  Var_39    H8   C10  N1   C7     74.01  30.0  3
 3IU  Var_40    H9   C10  N1   C7   -165.68  30.0  3
 3IU  Var_41    H2   C14  C15  C16   -16.28  30.0  2
 3IU  Var_42    H3   C14  C15  C16  -134.60  30.0  2
 3IU  Var_43    H2   C14  C15  C20   164.96  30.0  2
 3IU  Var_44    H3   C14  C15  C20    46.65  30.0  2
 3IU  Var_45    H2   C14  C13  N4   -119.06  30.0  2
 3IU  Var_46    H3   C14  C13  N4     -2.96  30.0  2
 3IU  Var_47    H2   C14  C13  N5     61.87  30.0  2
 3IU  Var_48    H3   C14  C13  N5    177.97  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
 3IU  chir_01  C8   C9   C7   N2   negativ
 3IU  chir_02  C23  C24  C27  C22  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
 3IU  plan-1  C14  0.020
 3IU  plan-1  C12  0.020
 3IU  plan-1  C13  0.020
 3IU  plan-1  N3   0.020
 3IU  plan-1  N4   0.020
 3IU  plan-1  N5   0.020
 3IU  plan-1  H28  0.020
 3IU  plan-1  C11  0.020
 3IU  plan-2  C14  0.020
 3IU  plan-2  C15  0.020
 3IU  plan-2  C16  0.020
 3IU  plan-2  C17  0.020
 3IU  plan-2  C18  0.020
 3IU  plan-2  C19  0.020
 3IU  plan-2  C20  0.020
 3IU  plan-2  H13  0.020
 3IU  plan-2  H14  0.020
 3IU  plan-2  H15  0.020
 3IU  plan-2  H16  0.020
 3IU  plan-2  H18  0.020
 3IU  plan-3  C4   0.020
 3IU  plan-3  C5   0.020
 3IU  plan-3  C6   0.020
 3IU  plan-3  N1   0.020
 3IU  plan-3  C3   0.020
 3IU  plan-3  C1   0.020
 3IU  plan-3  C2   0.020
 3IU  plan-3  C21  0.020
 3IU  plan-3  C22  0.020
 3IU  plan-3  O1   0.020
 3IU  plan-3  H1   0.020
 3IU  plan-3  H12  0.020
 3IU  plan-3  H17  0.020
 3IU  plan-4  C5   0.020
 3IU  plan-4  C7   0.020
 3IU  plan-4  C8   0.020
 3IU  plan-4  N1   0.020
 3IU  plan-4  O2   0.020
 3IU  plan-4  C10  0.020
 3IU  plan-5  C8   0.020
 3IU  plan-5  C12  0.020
 3IU  plan-5  N2   0.020
 3IU  plan-5  O3   0.020
 3IU  plan-5  H10  0.020
 3IU  plan-5  C11  0.020

