# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 04:28:23 2021
#   Inital geometry file: a 213 line input string
#   Ligand name: 1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)NC1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(CO)c(F)c4
#
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
 MXH  MXH  1-~{tert}-butyl-3-[1-[(2~{S})-3-(3-carbamimidoylphenyl)-2-[[3-[3-fluoranyl-4-(hydroxymethyl)phenyl]phenyl]sulfonylamino]propanoyl]piperidin-4-yl]urea  ligand  87  46  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MXH
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
 MXH  C11  C  CH1   0  -0.245   8.3393  -10.3673  55.8427
 MXH  C12  C  CH2   0  -0.495   8.0531  -10.4992  54.3340
 MXH  C14  C  CR16  0  -0.345   8.5155   -8.2679  53.2850
 MXH  C22  C  CR16  0  -0.220   7.3616  -11.4015  60.5768
 MXH  C24  C  CR6   0   0.103   9.4936  -10.2531  60.4209
 MXH  N    N  NT    0  -0.435  10.1725  -12.0055  56.1063
 MXH  C    C  C     0   0.589   9.8016  -10.7124  56.1537
 MXH  O    O  O     0  -0.482  10.5905   -9.7985  56.3532
 MXH  C1   C  CH2   0  -0.339  11.5323  -12.3634  56.4891
 MXH  C10  C  CH2   0  -0.363   9.2580  -13.1240  56.2892
 MXH  C13  C  CR6   0   0.140   8.9074   -9.5851  53.5041
 MXH  C15  C  CR6   0   0.030   9.3126   -7.3895  52.5553
 MXH  C16  C  C     0   0.330   8.8817   -5.9817  52.3236
 MXH  C17  C  CR16  0  -0.306  10.5211   -7.8443  52.0324
 MXH  C18  C  CR16  0  -0.230  10.9181   -9.1556  52.2406
 MXH  C19  C  CR16  0  -0.296  10.1167  -10.0215  52.9713
 MXH  C2   C  CH2   0  -0.445  11.5733  -12.7113  57.9697
 MXH  C20  C  CR6   0  -0.185   7.6929   -9.7331  58.9091
 MXH  C21  C  CR16  0  -0.254   6.8682  -10.6773  59.5007
 MXH  C23  C  CR16  0  -0.331   8.6532  -11.1915  61.0283
 MXH  C25  C  CR6   0   0.121  10.8856  -10.0720  60.8792
 MXH  C26  C  CR16  0  -0.316  11.8866   -9.6716  59.9952
 MXH  C27  C  CR16  0  -0.266  13.1980   -9.5478  60.4257
 MXH  C28  C  CR6   0  -0.129  13.5664   -9.8207  61.7377
 MXH  C29  C  CH2   0  -0.212  14.9831   -9.6838  62.2105
 MXH  C3   C  CH1   0  -0.062  10.5749  -13.8179  58.3211
 MXH  C30  C  CR6   0   0.581  12.5478  -10.2026  62.5983
 MXH  C31  C  CR16  0  -0.493  11.2346  -10.3345  62.2046
 MXH  C32  C  CR16  0  -0.296   8.9866   -9.5081  59.3593
 MXH  C5   C  CT    0   0.107  12.3763  -14.7320  62.8344
 MXH  C6   C  CH3   0  -0.642  13.7639  -14.1416  62.5786
 MXH  C7   C  CH3   0  -0.640  12.4447  -16.2595  62.8946
 MXH  C8   C  CH3   0  -0.682  11.8547  -14.2026  64.1697
 MXH  C9   C  CH2   0  -0.443   9.1872  -13.4968  57.7653
 MXH  F    F  F     0  -0.310  12.8539  -10.4793  63.8757
 MXH  N1   N  NH1   0  -0.688  10.4641  -14.0163  59.7533
 MXH  N2   N  NH1   0  -0.697  11.4187  -14.2842  61.8206
 MXH  N3   N  NH2   0  -0.802   8.1449   -5.4361  53.3336
 MXH  N4   N  N     0  -0.641   9.1225   -5.3104  51.2633
 MXH  N5   N  NC1   0  -0.716   8.0790   -9.0122  56.2905
 MXH  O1   O  O     0  -0.540  12.4535  -15.0884  59.9559
 MXH  O2   O  OH1   0  -0.665  15.0632   -8.5724  63.0758
 MXH  O3   O  OS    0  -0.652   7.2398   -7.3430  57.9024
 MXH  O4   O  OS    0  -0.645   5.7698   -9.2663  57.2116
 MXH  S    S  S     0   1.377   7.0796   -8.7455  57.5616
 MXH  H1   H  HCH1  0   0.295   7.6582  -11.0448  56.3623
 MXH  H2   H  HCH2  0   0.279   6.9966  -10.2692  54.1891
 MXH  H3   H  HCH2  0   0.274   8.1990  -11.5368  54.0294
 MXH  H4   H  HCR6  0   0.259   7.5622   -7.9344  53.6760
 MXH  H5   H  HCR6  0   0.283   6.7369  -12.1406  61.0588
 MXH  H6   H  HCH2  0   0.256  11.8313  -13.2216  55.8816
 MXH  H7   H  HCH2  0   0.272  12.2135  -11.5500  56.2554
 MXH  H8   H  HCH2  0   0.280   8.2680  -12.9053  55.8978
 MXH  H9   H  HCH2  0   0.271   9.6369  -13.9629  55.7010
 MXH  H10  H  HCR6  0   0.262  11.1632   -7.1734  51.4757
 MXH  H11  H  HCR6  0   0.261  11.8591   -9.5034  51.8357
 MXH  H12  H  HCR6  0   0.254  10.4362  -11.0453  53.1266
 MXH  H13  H  HCH2  0   0.253  12.5835  -13.0122  58.2506
 MXH  H14  H  HCH2  0   0.234  11.3311  -11.8214  58.5553
 MXH  H15  H  HCR6  0   0.291   5.8635  -10.8496  59.1422
 MXH  H16  H  HCR6  0   0.278   9.0114  -11.7767  61.8661
 MXH  H17  H  HCR6  0   0.265  11.6592   -9.4826  58.9537
 MXH  H18  H  HCR6  0   0.271  13.9608   -9.2458  59.7187
 MXH  H19  H  HCH2  0   0.216  15.2969  -10.6073  62.7115
 MXH  H20  H  HCH2  0   0.220  15.6325   -9.5668  61.3354
 MXH  H21  H  HCH1  0   0.246  10.9112  -14.7544  57.8672
 MXH  H22  H  HCR6  0   0.281  10.4918  -10.6197  62.9388
 MXH  H23  H  HCR6  0   0.287   9.5998   -8.7437  58.8997
 MXH  H24  H  HCH3  0   0.222  14.4278  -14.3788  63.4115
 MXH  H25  H  HCH3  0   0.239  14.2131  -14.5323  61.6683
 MXH  H26  H  HCH3  0   0.222  13.7092  -13.0551  62.4923
 MXH  H27  H  HCH3  0   0.221  13.1279  -16.5751  63.6850
 MXH  H28  H  HCH3  0   0.223  11.4622  -16.6819  63.1134
 MXH  H29  H  HCH3  0   0.237  12.7976  -16.6821  61.9555
 MXH  H30  H  HCH3  0   0.242  12.5071  -14.5262  64.9806
 MXH  H31  H  HCH3  0   0.233  11.8240  -13.1113  64.1819
 MXH  H32  H  HCH3  0   0.236  10.8509  -14.5767  64.3821
 MXH  H33  H  HCH2  0   0.220   8.7484  -12.6541  58.3142
 MXH  H34  H  HCH2  0   0.264   8.5194  -14.3497  57.8998
 MXH  H35  H  HNH1  0   0.373   9.8382  -13.3711  60.2119
 MXH  H36  H  HNH1  0   0.382  10.5652  -13.8822  62.1718
 MXH  H37  H  HNH2  0   0.386   8.3176   -5.7519  54.2733
 MXH  H38  H  HNH2  0   0.385   7.9536   -4.4493  53.2601
 MXH  H39  H  H     0   0.332   9.5878   -5.8853  50.5708
 MXH  H40  H  HNC1  0   0.415   8.9053   -8.4207  56.2960
 MXH  H41  H  HOH1  0   0.459  15.9286   -8.5866  63.4958
 MXH  C4   C  C     0   0.754  11.5180  -14.4987  60.4860

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
 MXH  N4   C16  double    1.278  0.020  1.278
 MXH  C16  N3   single    1.364  0.020  1.364
 MXH  C16  C15  single    1.490  0.020  1.490
 MXH  C17  C15  aromatic  1.393  0.020  1.393
 MXH  C17  C18  aromatic  1.386  0.020  1.386
 MXH  C15  C14  aromatic  1.393  0.020  1.393
 MXH  C18  C19  aromatic  1.388  0.020  1.388
 MXH  C14  C13  aromatic  1.392  0.020  1.392
 MXH  C19  C13  aromatic  1.392  0.020  1.392
 MXH  C13  C12  single    1.501  0.020  1.501
 MXH  C12  C11  single    1.541  0.020  1.541
 MXH  C11  C    single    1.534  0.020  1.534
 MXH  C11  N5   single    1.451  0.020  1.451
 MXH  C    O    double    1.224  0.020  1.224
 MXH  C    N    single    1.346  0.020  1.346
 MXH  N5   S    single    1.639  0.020  1.639
 MXH  N    C10  single    1.456  0.020  1.456
 MXH  N    C1   single    1.457  0.020  1.457
 MXH  C10  C9   single    1.524  0.020  1.524
 MXH  C1   C2   single    1.522  0.020  1.522
 MXH  O4   S    double    1.452  0.020  1.452
 MXH  S    O3   double    1.452  0.020  1.452
 MXH  S    C20  single    1.780  0.020  1.780
 MXH  C9   C3   single    1.529  0.020  1.529
 MXH  C2   C3   single    1.531  0.020  1.531
 MXH  C3   N1   single    1.450  0.020  1.450
 MXH  C20  C32  aromatic  1.388  0.020  1.388
 MXH  C20  C21  aromatic  1.386  0.020  1.386
 MXH  O1   C4   double    1.226  0.020  1.226
 MXH  C32  C24  aromatic  1.393  0.020  1.393
 MXH  C21  C22  aromatic  1.388  0.020  1.388
 MXH  N1   C4   single    1.371  0.020  1.371
 MXH  C26  C27  aromatic  1.386  0.020  1.386
 MXH  C26  C25  aromatic  1.394  0.020  1.394
 MXH  C4   N2   single    1.355  0.020  1.355
 MXH  C27  C28  aromatic  1.390  0.020  1.390
 MXH  C24  C25  single    1.477  0.020  1.477
 MXH  C24  C23  aromatic  1.399  0.020  1.399
 MXH  C22  C23  aromatic  1.384  0.020  1.384
 MXH  C25  C31  aromatic  1.396  0.020  1.396
 MXH  N2   C5   single    1.465  0.020  1.465
 MXH  C6   C5   single    1.530  0.020  1.530
 MXH  C7   C5   single    1.530  0.020  1.530
 MXH  C28  C29  single    1.500  0.020  1.500
 MXH  C28  C30  aromatic  1.387  0.020  1.387
 MXH  C5   C8   single    1.528  0.020  1.528
 MXH  C29  O2   single    1.411  0.020  1.411
 MXH  C31  C30  aromatic  1.377  0.020  1.377
 MXH  C30  F    single    1.342  0.020  1.342
 MXH  C11  H1   single    0.970  0.020  1.090
 MXH  C12  H2   single    0.970  0.020  1.090
 MXH  C12  H3   single    0.970  0.020  1.090
 MXH  C14  H4   single    0.930  0.020  1.080
 MXH  C22  H5   single    0.930  0.020  1.080
 MXH  C1   H6   single    0.970  0.020  1.090
 MXH  C1   H7   single    0.970  0.020  1.090
 MXH  C10  H8   single    0.970  0.020  1.090
 MXH  C10  H9   single    0.970  0.020  1.090
 MXH  C17  H10  single    0.930  0.020  1.080
 MXH  C18  H11  single    0.930  0.020  1.080
 MXH  C19  H12  single    0.930  0.020  1.080
 MXH  C2   H13  single    0.970  0.020  1.090
 MXH  C2   H14  single    0.970  0.020  1.090
 MXH  C21  H15  single    0.930  0.020  1.080
 MXH  C23  H16  single    0.930  0.020  1.080
 MXH  C26  H17  single    0.930  0.020  1.080
 MXH  C27  H18  single    0.930  0.020  1.080
 MXH  C29  H19  single    0.970  0.020  1.090
 MXH  C29  H20  single    0.970  0.020  1.090
 MXH  C3   H21  single    0.970  0.020  1.090
 MXH  C31  H22  single    0.930  0.020  1.080
 MXH  C32  H23  single    0.930  0.020  1.080
 MXH  C6   H24  single    0.970  0.020  1.090
 MXH  C6   H25  single    0.970  0.020  1.090
 MXH  C6   H26  single    0.970  0.020  1.090
 MXH  C7   H27  single    0.970  0.020  1.090
 MXH  C7   H28  single    0.970  0.020  1.090
 MXH  C7   H29  single    0.970  0.020  1.090
 MXH  C8   H30  single    0.970  0.020  1.090
 MXH  C8   H31  single    0.970  0.020  1.090
 MXH  C8   H32  single    0.970  0.020  1.090
 MXH  C9   H33  single    0.970  0.020  1.090
 MXH  C9   H34  single    0.970  0.020  1.090
 MXH  N1   H35  single    0.890  0.020  1.040
 MXH  N2   H36  single    0.860  0.020  1.020
 MXH  N3   H37  single    0.890  0.020  1.040
 MXH  N3   H38  single    0.890  0.020  1.040
 MXH  N4   H39  single    0.890  0.020  1.040
 MXH  N5   H40  single    0.890  0.020  1.040
 MXH  O2   H41  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
 MXH  H1   C11  N5   108.71  3.000
 MXH  H1   C11  C    111.00  3.000
 MXH  N5   C11  C    108.57  3.000
 MXH  H1   C11  C12  107.27  3.000
 MXH  N5   C11  C12  110.41  3.000
 MXH  C    C11  C12  110.86  3.000
 MXH  H3   C12  H2   107.03  3.000
 MXH  H3   C12  C13  110.40  3.000
 MXH  H2   C12  C13  110.44  3.000
 MXH  H3   C12  C11  109.26  3.000
 MXH  H2   C12  C11  106.97  3.000
 MXH  C13  C12  C11  112.54  3.000
 MXH  H4   C14  C15  119.92  3.000
 MXH  H4   C14  C13  118.85  3.000
 MXH  C15  C14  C13  121.22  3.000
 MXH  H5   C22  C23  119.83  3.000
 MXH  H5   C22  C21  119.80  3.000
 MXH  C23  C22  C21  120.36  3.000
 MXH  C32  C24  C25  120.94  3.000
 MXH  C25  C24  C23  120.93  3.000
 MXH  C32  C24  C23  118.12  3.000
 MXH  C10  N    C1   111.37  3.000
 MXH  C1   N    C    118.93  3.000
 MXH  C10  N    C    124.09  3.000
 MXH  O    C    N    123.07  3.000
 MXH  N    C    C11  118.13  3.000
 MXH  O    C    C11  118.66  3.000
 MXH  H7   C1   H6   107.26  3.000
 MXH  H7   C1   C2   111.32  3.000
 MXH  H6   C1   C2   110.73  3.000
 MXH  H7   C1   N    110.17  3.000
 MXH  H6   C1   N    107.59  3.000
 MXH  C2   C1   N    109.69  3.000
 MXH  H9   C10  H8   106.06  3.000
 MXH  H9   C10  C9   110.48  3.000
 MXH  H8   C10  C9   110.84  3.000
 MXH  H9   C10  N    107.72  3.000
 MXH  H8   C10  N    111.85  3.000
 MXH  C9   C10  N    109.79  3.000
 MXH  C19  C13  C14  118.77  3.000
 MXH  C19  C13  C12  121.01  3.000
 MXH  C14  C13  C12  120.20  3.000
 MXH  C17  C15  C16  120.05  3.000
 MXH  C17  C15  C14  119.16  3.000
 MXH  C16  C15  C14  120.79  3.000
 MXH  N4   C16  N3   120.41  3.000
 MXH  N3   C16  C15  114.76  3.000
 MXH  N4   C16  C15  124.80  3.000
 MXH  H10  C17  C18  119.59  3.000
 MXH  H10  C17  C15  120.34  3.000
 MXH  C18  C17  C15  120.07  3.000
 MXH  H11  C18  C19  119.91  3.000
 MXH  H11  C18  C17  119.81  3.000
 MXH  C19  C18  C17  120.27  3.000
 MXH  H12  C19  C18  119.65  3.000
 MXH  H12  C19  C13  119.84  3.000
 MXH  C18  C19  C13  120.51  3.000
 MXH  H14  C2   H13  106.98  3.000
 MXH  H14  C2   C3   108.73  3.000
 MXH  H13  C2   C3   110.20  3.000
 MXH  H14  C2   C1   109.23  3.000
 MXH  H13  C2   C1   109.79  3.000
 MXH  C3   C2   C1   111.77  3.000
 MXH  S    C20  C32  118.48  3.000
 MXH  C32  C20  C21  121.76  3.000
 MXH  S    C20  C21  119.74  3.000
 MXH  H15  C21  C20  121.35  3.000
 MXH  H15  C21  C22  120.30  3.000
 MXH  C20  C21  C22  118.35  3.000
 MXH  H16  C23  C24  119.99  3.000
 MXH  H16  C23  C22  118.62  3.000
 MXH  C24  C23  C22  121.39  3.000
 MXH  C31  C25  C26  118.46  3.000
 MXH  C31  C25  C24  120.50  3.000
 MXH  C26  C25  C24  121.02  3.000
 MXH  H17  C26  C27  118.81  3.000
 MXH  H17  C26  C25  120.61  3.000
 MXH  C27  C26  C25  120.54  3.000
 MXH  H18  C27  C28  118.97  3.000
 MXH  H18  C27  C26  119.25  3.000
 MXH  C28  C27  C26  121.77  3.000
 MXH  C30  C28  C29  121.55  3.000
 MXH  C30  C28  C27  116.43  3.000
 MXH  C29  C28  C27  122.01  3.000
 MXH  H20  C29  H19  106.56  3.000
 MXH  H20  C29  O2   111.83  3.000
 MXH  H19  C29  O2   111.53  3.000
 MXH  H20  C29  C28  108.53  3.000
 MXH  H19  C29  C28  109.73  3.000
 MXH  O2   C29  C28  108.59  3.000
 MXH  H21  C3   N1   108.43  3.000
 MXH  H21  C3   C9   107.94  3.000
 MXH  N1   C3   C9   108.57  3.000
 MXH  H21  C3   C2   108.85  3.000
 MXH  N1   C3   C2   112.05  3.000
 MXH  C9   C3   C2   110.89  3.000
 MXH  F    C30  C31  118.02  3.000
 MXH  F    C30  C28  118.66  3.000
 MXH  C31  C30  C28  123.31  3.000
 MXH  H22  C31  C30  119.05  3.000
 MXH  H22  C31  C25  121.47  3.000
 MXH  C30  C31  C25  119.47  3.000
 MXH  H23  C32  C20  120.31  3.000
 MXH  H23  C32  C24  119.69  3.000
 MXH  C20  C32  C24  119.99  3.000
 MXH  N2   C5   C8   106.01  3.000
 MXH  C8   C5   C7   109.07  3.000
 MXH  N2   C5   C7   111.20  3.000
 MXH  C8   C5   C6   108.79  3.000
 MXH  C7   C5   C6   110.57  3.000
 MXH  N2   C5   C6   111.06  3.000
 MXH  H26  C6   H25  108.19  3.000
 MXH  H26  C6   H24  107.90  3.000
 MXH  H25  C6   H24  108.03  3.000
 MXH  H26  C6   C5   110.61  3.000
 MXH  H25  C6   C5   112.08  3.000
 MXH  H24  C6   C5   109.90  3.000
 MXH  H29  C7   H28  108.32  3.000
 MXH  H29  C7   H27  108.03  3.000
 MXH  H28  C7   H27  107.84  3.000
 MXH  H29  C7   C5   111.60  3.000
 MXH  H28  C7   C5   110.73  3.000
 MXH  H27  C7   C5   110.19  3.000
 MXH  H32  C8   H31  108.32  3.000
 MXH  H32  C8   H30  107.69  3.000
 MXH  H31  C8   H30  107.78  3.000
 MXH  H32  C8   C5   111.41  3.000
 MXH  H31  C8   C5   111.44  3.000
 MXH  H30  C8   C5   110.06  3.000
 MXH  H34  C9   H33  107.08  3.000
 MXH  H34  C9   C3   110.27  3.000
 MXH  H33  C9   C3   110.02  3.000
 MXH  H34  C9   C10  109.81  3.000
 MXH  H33  C9   C10  108.37  3.000
 MXH  C3   C9   C10  111.18  3.000
 MXH  H35  N1   C4   117.31  3.000
 MXH  H35  N1   C3   114.12  3.000
 MXH  C4   N1   C3   121.14  3.000
 MXH  H36  N2   C5   115.78  3.000
 MXH  H36  N2   C4   117.96  3.000
 MXH  C5   N2   C4   125.82  3.000
 MXH  H38  N3   H37  114.07  3.000
 MXH  H38  N3   C16  116.11  3.000
 MXH  H37  N3   C16  118.25  3.000
 MXH  H39  N4   C16  110.84  3.000
 MXH  H40  N5   S    113.39  3.000
 MXH  H40  N5   C11  113.55  3.000
 MXH  S    N5   C11  120.05  3.000
 MXH  H41  O2   C29  107.89  3.000
 MXH  O4   S    O3   120.16  3.000
 MXH  O3   S    N5   105.78  3.000
 MXH  O4   S    N5   107.74  3.000
 MXH  O3   S    C20  108.67  3.000
 MXH  O4   S    C20  107.11  3.000
 MXH  N5   S    C20  106.67  3.000
 MXH  O1   C4   N2   123.89  3.000
 MXH  N2   C4   N1   114.46  3.000
 MXH  O1   C4   N1   121.64  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
 MXH  CONST_01  C18  C17  C15  C14     0.00   0.0  0
 MXH  CONST_02  C18  C19  C13  C14     0.00   0.0  0
 MXH  CONST_03  C32  C20  C21  C22     0.00   0.0  0
 MXH  CONST_04  C32  C24  C23  C22     0.00   0.0  0
 MXH  CONST_05  C25  C24  C23  C22   180.00   0.0  0
 MXH  CONST_06  C21  C20  C32  C24     0.00   0.0  0
 MXH  CONST_07  C27  C26  C25  C24   180.00   0.0  0
 MXH  CONST_08  C30  C31  C25  C24   180.00   0.0  0
 MXH  CONST_09  C21  C22  C23  C24     0.00   0.0  0
 MXH  CONST_10  C17  C15  C14  C13     0.00   0.0  0
 MXH  CONST_11  C17  C18  C19  C13     0.00   0.0  0
 MXH  CONST_12  C19  C18  C17  C15     0.00   0.0  0
 MXH  CONST_13  C19  C13  C14  C15     0.00   0.0  0
 MXH  CONST_14  C25  C24  C32  C20   180.00   0.0  0
 MXH  CONST_15  C23  C24  C32  C20     0.00   0.0  0
 MXH  CONST_16  C23  C22  C21  C20     0.00   0.0  0
 MXH  CONST_19  C28  C27  C26  C25     0.00   0.0  0
 MXH  CONST_20  C28  C30  C31  C25     0.00   0.0  0
 MXH  CONST_21  C30  C28  C27  C26     0.00   0.0  0
 MXH  CONST_23  C30  C31  C25  C26     0.00   0.0  0
 MXH  CONST_24  C31  C25  C26  C27     0.00   0.0  0
 MXH  CONST_25  C31  C30  C28  C27     0.00   0.0  0
 MXH  CONST_27  C15  C14  C13  C12   180.00   0.0  0
 MXH  CONST_28  C18  C19  C13  C12   180.00   0.0  0
 MXH  CONST_29  S    C20  C21  C22   180.00   0.0  0
 MXH  CONST_30  S    C20  C32  C24   180.00   0.0  0
 MXH  CONST_31  C16  C15  C14  C13   180.00   0.0  0
 MXH  CONST_32  C18  C17  C15  C16   180.00   0.0  0
 MXH  CONST_33  F    C30  C31  C25   180.00   0.0  0
 MXH  CONST_34  C29  C28  C27  C26   180.00   0.0  0
 MXH  CONST_35  F    C30  C28  C27   180.00   0.0  0
 MXH  CONST_36  C31  C30  C28  C29   180.00   0.0  0
 MXH  CONST_37  H10  C17  C15  C14   180.00   0.0  0
 MXH  CONST_38  H12  C19  C13  C14   180.00   0.0  0
 MXH  CONST_39  H17  C26  C25  C24     0.00   0.0  0
 MXH  CONST_40  H22  C31  C25  C24     0.00   0.0  0
 MXH  CONST_41  H5   C22  C23  C24   180.00   0.0  0
 MXH  CONST_42  H11  C18  C19  C13   180.00   0.0  0
 MXH  CONST_43  H4   C14  C15  C17   180.00   0.0  0
 MXH  CONST_44  H23  C32  C20  C21   180.00   0.0  0
 MXH  CONST_45  H16  C23  C22  C21   180.00   0.0  0
 MXH  CONST_46  H15  C21  C22  C23   180.00   0.0  0
 MXH  CONST_47  H18  C27  C26  C25   180.00   0.0  0
 MXH  CONST_49  C1   N    C    C11   180.00   0.0  0
 MXH  CONST_51  C1   N    C    O       0.00   0.0  0
 MXH  CONST_54  H39  N4   C16  C15     0.00   0.0  0
 MXH  CONST_56  H38  N3   C16  C15   180.00   0.0  0
 MXH  CONST_57  O1   C4   N2   C5      0.00   0.0  0
 MXH  CONST_58  N1   C4   N2   C5    180.00   0.0  0
 MXH  CONST_59  H35  N1   C4   O1    180.00   0.0  0
 MXH  CONST_60  H36  N2   C4   O1    180.00   0.0  0
 MXH  Var_01    C3   C9   C10  N     -56.41  30.0  1
 MXH  Var_02    C3   C2   C1   N      55.47  30.0  1
 MXH  Var_03    C9   C10  N    C1     63.24  30.0  1
 MXH  Var_04    C2   C1   N    C10   -62.59  30.0  1
 MXH  Var_05    C14  C13  C12  C11   -85.16  30.0  1
 MXH  Var_06    N4   C16  C15  C14  -145.57  30.0  3
 MXH  Var_07    N5   S    C20  C21  -121.99  30.0  1
 MXH  Var_08    O2   C29  C28  C27   109.65  30.0  2
 MXH  Var_09    C20  S    N5   C11    53.77  30.0  3
 MXH  Var_10    C6   C5   N2   C4     59.82  30.0  3
 MXH  Var_11    H27  C7   C5   C6     58.71  30.0  3
 MXH  Var_12    H30  C8   C5   C6    -62.22  30.0  3
 MXH  Var_13    H24  C6   C5   C7    -63.42  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
 MXH  chir_01  C11  C12  C   N5  negativ
 MXH  chir_02  C3   N1   C9  C2  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
 MXH  plan-1  C12  0.020
 MXH  plan-1  C14  0.020
 MXH  plan-1  C13  0.020
 MXH  plan-1  C15  0.020
 MXH  plan-1  C16  0.020
 MXH  plan-1  C17  0.020
 MXH  plan-1  C18  0.020
 MXH  plan-1  C19  0.020
 MXH  plan-1  H4   0.020
 MXH  plan-1  H10  0.020
 MXH  plan-1  H11  0.020
 MXH  plan-1  H12  0.020
 MXH  plan-2  C22  0.020
 MXH  plan-2  C24  0.020
 MXH  plan-2  C20  0.020
 MXH  plan-2  C21  0.020
 MXH  plan-2  C23  0.020
 MXH  plan-2  C25  0.020
 MXH  plan-2  C32  0.020
 MXH  plan-2  S    0.020
 MXH  plan-2  H5   0.020
 MXH  plan-2  H15  0.020
 MXH  plan-2  H16  0.020
 MXH  plan-2  H23  0.020
 MXH  plan-3  C24  0.020
 MXH  plan-3  C25  0.020
 MXH  plan-3  C26  0.020
 MXH  plan-3  C27  0.020
 MXH  plan-3  C28  0.020
 MXH  plan-3  C29  0.020
 MXH  plan-3  C30  0.020
 MXH  plan-3  C31  0.020
 MXH  plan-3  F    0.020
 MXH  plan-3  H17  0.020
 MXH  plan-3  H18  0.020
 MXH  plan-3  H22  0.020
 MXH  plan-4  C3   0.020
 MXH  plan-4  C5   0.020
 MXH  plan-4  N1   0.020
 MXH  plan-4  N2   0.020
 MXH  plan-4  O1   0.020
 MXH  plan-4  H35  0.020
 MXH  plan-4  H36  0.020
 MXH  plan-4  C4   0.020
 MXH  plan-5  C11  0.020
 MXH  plan-5  N    0.020
 MXH  plan-5  C    0.020
 MXH  plan-5  O    0.020
 MXH  plan-5  C1   0.020
 MXH  plan-5  C10  0.020
 MXH  plan-6  C15  0.020
 MXH  plan-6  C16  0.020
 MXH  plan-6  N3   0.020
 MXH  plan-6  N4   0.020
 MXH  plan-6  H37  0.020
 MXH  plan-6  H38  0.020
 MXH  plan-6  H39  0.020

