# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 06:15:38 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: N'-{(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]3CN(CCN3)[S](=O)(=O)c4ccccc4
#
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
 Z74  Z74  N'-{(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]propan-2-yl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide  ligand  88  46  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z74
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
 Z74  C1    C  CR16  0  -0.317   4.7204   1.6753   1.7163
 Z74  F1    F  F     0  -0.313   0.9455  -3.8306  -3.0107
 Z74  N1    N  NH1   0  -0.643   0.0659   0.9594   0.0184
 Z74  O1    O  OS    0  -0.652  -7.1598   2.3763   1.2663
 Z74  C2    C  CR6   0  -0.036   4.7259   0.6351   0.7927
 Z74  N2    N  NT    0  -0.439   7.0167   0.1927   0.0906
 Z74  O2    O  OS    0  -0.651  -8.2890   1.0151  -0.5188
 Z74  C3    C  CR16  0  -0.322   3.5902   0.3692   0.0440
 Z74  N3    N  N     0  -0.566  -5.9954   1.9273  -0.8933
 Z74  O3    O  O     0  -0.483   5.8236  -1.4146   1.1418
 Z74  C4    C  CR6   0   0.004   2.4486   1.1428   0.2224
 Z74  N4    N  NH1   0  -0.577  -3.6141   0.8482  -2.1014
 Z74  O4    O  O     0  -0.472   1.3658   0.4528  -1.7684
 Z74  C5    C  CR16  0  -0.348   2.4529   2.1785   1.1504
 Z74  O5    O  OH1   0  -0.655  -2.2943   1.8332   1.2066
 Z74  C6    C  CR6   0   0.132   3.5889   2.4618   1.9046
 Z74  C7    C  C     0   0.529   1.2489   0.8216  -0.6105
 Z74  C8    C  C     0   0.507   5.9067  -0.2832   0.6828
 Z74  C9    C  CH2   0  -0.302   8.1878  -0.6665  -0.0005
 Z74  C10   C  CH2   0  -0.300   7.0865   1.4624  -0.6151
 Z74  C11   C  CH2   0  -0.430   7.8523   2.5448   0.1342
 Z74  C12   C  CH3   0  -0.668   7.9877   3.8058  -0.7073
 Z74  C13   C  CH2   0  -0.429   8.1602  -1.5976  -1.2074
 Z74  C14   C  CH3   0  -0.667   9.4068  -2.4691  -1.2675
 Z74  C15   C  CH3   0  -0.723   3.5915   3.5999   2.8826
 Z74  C16   C  CH1   0  -0.061  -1.1956   0.5344  -0.5443
 Z74  C17   C  CH1   0   0.018  -2.2640   1.5758  -0.1820
 Z74  C18   C  CH1   0  -0.149  -3.6519   1.1997  -0.6943
 Z74  C19   C  CH2   0  -0.557  -1.5541  -0.8915  -0.0786
 Z74  C20   C  CR6   0   0.175  -0.4222  -1.8437  -0.3283
 Z74  C21   C  CR16  0  -0.483   0.5379  -2.0635   0.6545
 Z74  C22   C  CR6   0   0.563   1.6219  -2.8685   0.3644
 Z74  C23   C  CR16  0  -0.575   1.7946  -3.4777  -0.8628
 Z74  C24   C  CR6   0   0.557   0.8142  -3.2483  -1.8098
 Z74  C25   C  CR16  0  -0.459  -0.2849  -2.4494  -1.5734
 Z74  C26   C  CH2   0  -0.310  -4.6687   2.3102  -0.4127
 Z74  C27   C  CH2   0  -0.325  -6.0177   1.4755  -2.2862
 Z74  C28   C  CH2   0  -0.320  -4.9293   0.4465  -2.5731
 Z74  C29   C  CR6   0  -0.196  -6.3845  -0.0855   0.9214
 Z74  C30   C  CR16  0  -0.242  -6.5293  -1.2955   0.2541
 Z74  C31   C  CR16  0  -0.241  -5.8568  -2.4115   0.7279
 Z74  C32   C  CR16  0  -0.231  -5.0493  -2.3144   1.8542
 Z74  C33   C  CR16  0  -0.249  -4.9322  -1.1054   2.5277
 Z74  C34   C  CR16  0  -0.261  -5.6050   0.0177   2.0672
 Z74  H1    H  HCR6  0   0.258   5.6072   1.8717   2.3079
 Z74  HN1   H  HNH1  0   0.397   0.0715   1.1581   1.0071
 Z74  H3    H  HCR6  0   0.257   3.5874  -0.4418  -0.6730
 Z74  HN4   H  HNH1  0   0.348  -3.2870   1.6427  -2.6435
 Z74  H5    H  HCR6  0   0.256   1.5710   2.7958   1.2825
 Z74  HO5   H  HOH1  0   0.442  -2.6832   1.0794   1.6647
 Z74  H9    H  HCH2  0   0.245   9.0696  -0.0240  -0.0513
 Z74  H9A   H  HCH2  0   0.247   8.2791  -1.2466   0.9182
 Z74  H10   H  HCH2  0   0.249   7.5677   1.2809  -1.5810
 Z74  H10A  H  HCH2  0   0.260   6.0798   1.8109  -0.8450
 Z74  H11   H  HCH2  0   0.226   7.3401   2.7751   1.0714
 Z74  H11A  H  HCH2  0   0.229   8.8446   2.1756   0.4064
 Z74  H12   H  HCH3  0   0.236   8.5406   4.5786  -0.1742
 Z74  H12A  H  HCH3  0   0.223   8.5175   3.6025  -1.6396
 Z74  H12B  H  HCH3  0   0.223   7.0103   4.2170  -0.9662
 Z74  H13   H  HCH2  0   0.230   7.2695  -2.2269  -1.1588
 Z74  H13A  H  HCH2  0   0.222   8.0793  -1.0061  -2.1236
 Z74  H14   H  HCH3  0   0.221  10.3137  -1.8644  -1.3267
 Z74  H14A  H  HCH3  0   0.222   9.4889  -3.1008  -0.3814
 Z74  H14B  H  HCH3  0   0.234   9.3886  -3.1224  -2.1395
 Z74  H15   H  HCH3  0   0.254   3.6647   4.5577   2.3643
 Z74  H15A  H  HCH3  0   0.250   2.6734   3.6209   3.4696
 Z74  H15B  H  HCH3  0   0.248   4.4328   3.5323   3.5702
 Z74  H16   H  HCH1  0   0.274  -1.0900   0.5231  -1.6281
 Z74  H17   H  HCH1  0   0.255  -1.9580   2.5212  -0.6444
 Z74  H18   H  HCH1  0   0.238  -3.9744   0.2978  -0.1580
 Z74  H19   H  HCH2  0   0.248  -1.8011  -0.8944   0.9869
 Z74  H19A  H  HCH2  0   0.274  -2.4407  -1.2241  -0.6205
 Z74  H21   H  HCR6  0   0.275   0.4480  -1.6100   1.6331
 Z74  H23   H  HCR6  0   0.299   2.6499  -4.1073  -1.0697
 Z74  H25   H  HCR6  0   0.270  -1.0200  -2.2878  -2.3517
 Z74  H26   H  HCH2  0   0.268  -4.3713   3.2195  -0.9460
 Z74  H26A  H  HCH2  0   0.276  -4.7114   2.5735   0.6427
 Z74  H27   H  HCH2  0   0.277  -7.0015   1.0856  -2.5376
 Z74  H27A  H  HCH2  0   0.259  -5.8613   2.3621  -2.9078
 Z74  H28   H  HCH2  0   0.258  -4.8848   0.2663  -3.6480
 Z74  H28A  H  HCH2  0   0.232  -5.1816  -0.5070  -2.1019
 Z74  H30   H  HCR6  0   0.291  -7.1543  -1.3746  -0.6257
 Z74  H31   H  HCR6  0   0.277  -5.9641  -3.3577   0.2151
 Z74  H32   H  HCR6  0   0.276  -4.5183  -3.1856   2.2138
 Z74  H33   H  HCR6  0   0.280  -4.3188  -1.0333   3.4160
 Z74  H34   H  HCR6  0   0.293  -5.5187   0.9552   2.5997
 Z74  S1    S  S     0   1.381  -7.0849   1.3804   0.2095
 Z74  F2    F  F     0  -0.309   2.5492  -3.0692   1.3098

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
 Z74  C2   C1    aromatic  1.391  0.020  1.391
 Z74  C1   C6    aromatic  1.391  0.020  1.391
 Z74  C1   H1    single    0.930  0.020  1.080
 Z74  F1   C24   single    1.341  0.020  1.341
 Z74  C16  N1    single    1.445  0.020  1.445
 Z74  N1   C7    single    1.347  0.020  1.347
 Z74  N1   HN1   single    0.860  0.020  1.020
 Z74  O1   S1    double    1.454  0.020  1.454
 Z74  C29  S1    single    1.774  0.020  1.774
 Z74  S1   N3    single    1.644  0.020  1.644
 Z74  S1   O2    double    1.454  0.020  1.454
 Z74  C8   C2    single    1.500  0.020  1.500
 Z74  C3   C2    aromatic  1.386  0.020  1.386
 Z74  F2   C22   single    1.339  0.020  1.339
 Z74  C10  N2    single    1.454  0.020  1.454
 Z74  C9   N2    single    1.455  0.020  1.455
 Z74  N2   C8    single    1.345  0.020  1.345
 Z74  C3   C4    aromatic  1.391  0.020  1.391
 Z74  C3   H3    single    0.930  0.020  1.080
 Z74  C26  N3    single    1.462  0.020  1.462
 Z74  N3   C27   single    1.465  0.020  1.465
 Z74  C8   O3    double    1.224  0.020  1.224
 Z74  C7   C4    single    1.495  0.020  1.495
 Z74  C4   C5    aromatic  1.391  0.020  1.391
 Z74  C18  N4    single    1.451  0.020  1.451
 Z74  N4   C28   single    1.454  0.020  1.454
 Z74  N4   HN4   single    0.890  0.020  1.040
 Z74  O4   C7    double    1.221  0.020  1.221
 Z74  C5   C6    aromatic  1.393  0.020  1.393
 Z74  C5   H5    single    0.930  0.020  1.080
 Z74  O5   C17   single    1.413  0.020  1.413
 Z74  O5   HO5   single    0.850  0.020  0.980
 Z74  C6   C15   single    1.501  0.020  1.501
 Z74  C13  C9    single    1.525  0.020  1.525
 Z74  C9   H9    single    0.970  0.020  1.090
 Z74  C9   H9A   single    0.970  0.020  1.090
 Z74  C11  C10   single    1.523  0.020  1.523
 Z74  C10  H10   single    0.970  0.020  1.090
 Z74  C10  H10A  single    0.970  0.020  1.090
 Z74  C11  C12   single    1.522  0.020  1.522
 Z74  C11  H11   single    0.970  0.020  1.090
 Z74  C11  H11A  single    0.970  0.020  1.090
 Z74  C12  H12   single    0.970  0.020  1.090
 Z74  C12  H12A  single    0.970  0.020  1.090
 Z74  C12  H12B  single    0.970  0.020  1.090
 Z74  C13  C14   single    1.522  0.020  1.522
 Z74  C13  H13   single    0.970  0.020  1.090
 Z74  C13  H13A  single    0.970  0.020  1.090
 Z74  C14  H14   single    0.970  0.020  1.090
 Z74  C14  H14A  single    0.970  0.020  1.090
 Z74  C14  H14B  single    0.970  0.020  1.090
 Z74  C15  H15   single    0.970  0.020  1.090
 Z74  C15  H15A  single    0.970  0.020  1.090
 Z74  C15  H15B  single    0.970  0.020  1.090
 Z74  C19  C16   single    1.542  0.020  1.542
 Z74  C16  C17   single    1.535  0.020  1.535
 Z74  C16  H16   single    0.970  0.020  1.090
 Z74  C17  C18   single    1.527  0.020  1.527
 Z74  C17  H17   single    0.970  0.020  1.090
 Z74  C26  C18   single    1.532  0.020  1.532
 Z74  C18  H18   single    0.970  0.020  1.090
 Z74  C20  C19   single    1.500  0.020  1.500
 Z74  C19  H19   single    0.970  0.020  1.090
 Z74  C19  H19A  single    0.970  0.020  1.090
 Z74  C21  C20   aromatic  1.391  0.020  1.391
 Z74  C25  C20   aromatic  1.391  0.020  1.391
 Z74  C22  C21   aromatic  1.381  0.020  1.381
 Z74  C21  H21   single    0.930  0.020  1.080
 Z74  C23  C22   aromatic  1.381  0.020  1.381
 Z74  C23  C24   aromatic  1.382  0.020  1.382
 Z74  C23  H23   single    0.930  0.020  1.080
 Z74  C24  C25   aromatic  1.379  0.020  1.379
 Z74  C25  H25   single    0.930  0.020  1.080
 Z74  C26  H26   single    0.970  0.020  1.090
 Z74  C26  H26A  single    0.970  0.020  1.090
 Z74  C27  C28   single    1.525  0.020  1.525
 Z74  C27  H27   single    0.970  0.020  1.090
 Z74  C27  H27A  single    0.970  0.020  1.090
 Z74  C28  H28   single    0.970  0.020  1.090
 Z74  C28  H28A  single    0.970  0.020  1.090
 Z74  C30  C29   aromatic  1.389  0.020  1.389
 Z74  C29  C34   aromatic  1.390  0.020  1.390
 Z74  C31  C30   aromatic  1.386  0.020  1.386
 Z74  C30  H30   single    0.930  0.020  1.080
 Z74  C31  C32   aromatic  1.389  0.020  1.389
 Z74  C31  H31   single    0.930  0.020  1.080
 Z74  C32  C33   aromatic  1.389  0.020  1.389
 Z74  C32  H32   single    0.930  0.020  1.080
 Z74  C33  C34   aromatic  1.388  0.020  1.388
 Z74  C33  H33   single    0.930  0.020  1.080
 Z74  C34  H34   single    0.930  0.020  1.080

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
 Z74  H1    C1   C6    119.30  3.000
 Z74  H1    C1   C2    119.64  3.000
 Z74  C6    C1   C2    121.06  3.000
 Z74  HN1   N1   C16   116.39  3.000
 Z74  HN1   N1   C7    118.24  3.000
 Z74  C16   N1   C7    123.70  3.000
 Z74  C8    C2   C3    119.21  3.000
 Z74  C3    C2   C1    119.92  3.000
 Z74  C8    C2   C1    120.64  3.000
 Z74  C10   N2   C9    116.51  3.000
 Z74  C9    N2   C8    118.86  3.000
 Z74  C10   N2   C8    124.21  3.000
 Z74  H3    C3   C4    119.98  3.000
 Z74  H3    C3   C2    120.24  3.000
 Z74  C4    C3   C2    119.78  3.000
 Z74  C27   N3   C26   114.03  3.000
 Z74  C27   N3   S1    121.69  3.000
 Z74  C26   N3   S1    117.90  3.000
 Z74  C7    C4   C5    122.29  3.000
 Z74  C5    C4   C3    119.83  3.000
 Z74  C7    C4   C3    117.88  3.000
 Z74  HN4   N4   C28   109.52  3.000
 Z74  HN4   N4   C18   109.66  3.000
 Z74  C28   N4   C18   110.98  3.000
 Z74  H5    C5   C6    118.79  3.000
 Z74  H5    C5   C4    120.18  3.000
 Z74  C6    C5   C4    121.03  3.000
 Z74  HO5   O5   C17   109.47  3.000
 Z74  C15   C6   C5    120.57  3.000
 Z74  C15   C6   C1    121.04  3.000
 Z74  C5    C6   C1    118.38  3.000
 Z74  O4    C7   C4    121.09  3.000
 Z74  O4    C7   N1    123.91  3.000
 Z74  C4    C7   N1    115.00  3.000
 Z74  O3    C8   N2    123.25  3.000
 Z74  O3    C8   C2    119.02  3.000
 Z74  N2    C8   C2    117.73  3.000
 Z74  H9A   C9   H9    106.53  3.000
 Z74  H9A   C9   C13   110.10  3.000
 Z74  H9    C9   C13   109.69  3.000
 Z74  H9A   C9   N2    109.19  3.000
 Z74  H9    C9   N2    107.78  3.000
 Z74  C13   C9   N2    113.30  3.000
 Z74  H10A  C10  H10   105.85  3.000
 Z74  H10A  C10  C11   109.94  3.000
 Z74  H10   C10  C11   109.34  3.000
 Z74  H10A  C10  N2    109.70  3.000
 Z74  H10   C10  N2    107.74  3.000
 Z74  C11   C10  N2    113.95  3.000
 Z74  H11A  C11  H11   106.44  3.000
 Z74  H11A  C11  C12   109.68  3.000
 Z74  H11   C11  C12   109.96  3.000
 Z74  H11A  C11  C10   109.81  3.000
 Z74  H11   C11  C10   109.64  3.000
 Z74  C12   C11  C10   111.20  3.000
 Z74  H12B  C12  H12A  107.59  3.000
 Z74  H12B  C12  H12   107.66  3.000
 Z74  H12A  C12  H12   107.68  3.000
 Z74  H12B  C12  C11   111.32  3.000
 Z74  H12A  C12  C11   111.16  3.000
 Z74  H12   C12  C11   111.24  3.000
 Z74  H13A  C13  H13   106.78  3.000
 Z74  H13A  C13  C14   109.71  3.000
 Z74  H13   C13  C14   109.87  3.000
 Z74  H13A  C13  C9    109.53  3.000
 Z74  H13   C13  C9    109.36  3.000
 Z74  C14   C13  C9    111.48  3.000
 Z74  H14B  C14  H14A  107.69  3.000
 Z74  H14B  C14  H14   107.61  3.000
 Z74  H14A  C14  H14   107.58  3.000
 Z74  H14B  C14  C13   111.17  3.000
 Z74  H14A  C14  C13   111.16  3.000
 Z74  H14   C14  C13   111.43  3.000
 Z74  H15B  C15  H15A  108.18  3.000
 Z74  H15B  C15  H15   107.61  3.000
 Z74  H15A  C15  H15   107.18  3.000
 Z74  H15B  C15  C6    111.46  3.000
 Z74  H15A  C15  C6    111.36  3.000
 Z74  H15   C15  C6    110.86  3.000
 Z74  H16   C16  C19   108.27  3.000
 Z74  H16   C16  C17   108.02  3.000
 Z74  C19   C16  C17   113.22  3.000
 Z74  H16   C16  N1    107.81  3.000
 Z74  C17   C16  N1    108.42  3.000
 Z74  C19   C16  N1    110.93  3.000
 Z74  H17   C17  C18   108.95  3.000
 Z74  H17   C17  C16   106.94  3.000
 Z74  C18   C17  C16   112.73  3.000
 Z74  H17   C17  O5    105.28  3.000
 Z74  C18   C17  O5    110.81  3.000
 Z74  C16   C17  O5    111.74  3.000
 Z74  H18   C18  C26   108.10  3.000
 Z74  H18   C18  C17   107.79  3.000
 Z74  C26   C18  C17   111.30  3.000
 Z74  H18   C18  N4    106.41  3.000
 Z74  C26   C18  N4    111.80  3.000
 Z74  C17   C18  N4    111.19  3.000
 Z74  H19A  C19  H19   107.43  3.000
 Z74  H19A  C19  C20   109.69  3.000
 Z74  H19   C19  C20   109.32  3.000
 Z74  H19A  C19  C16   108.71  3.000
 Z74  H19   C19  C16   110.43  3.000
 Z74  C20   C19  C16   111.18  3.000
 Z74  C25   C20  C21   119.69  3.000
 Z74  C25   C20  C19   119.98  3.000
 Z74  C21   C20  C19   120.22  3.000
 Z74  H21   C21  C22   119.96  3.000
 Z74  H21   C21  C20   121.01  3.000
 Z74  C22   C21  C20   119.04  3.000
 Z74  C23   C22  C21   122.82  3.000
 Z74  C23   C22  F2    118.33  3.000
 Z74  C21   C22  F2    118.85  3.000
 Z74  H23   C23  C24   121.76  3.000
 Z74  H23   C23  C22   121.70  3.000
 Z74  C24   C23  C22   116.54  3.000
 Z74  C25   C24  C23   122.95  3.000
 Z74  C25   C24  F1    118.88  3.000
 Z74  C23   C24  F1    118.16  3.000
 Z74  H25   C25  C24   120.29  3.000
 Z74  H25   C25  C20   120.75  3.000
 Z74  C24   C25  C20   118.96  3.000
 Z74  H26A  C26  H26   106.37  3.000
 Z74  H26A  C26  C18   112.31  3.000
 Z74  H26   C26  C18   109.39  3.000
 Z74  H26A  C26  N3    110.27  3.000
 Z74  H26   C26  N3    107.68  3.000
 Z74  C18   C26  N3    110.62  3.000
 Z74  H27A  C27  H27   106.76  3.000
 Z74  H27A  C27  C28   109.75  3.000
 Z74  H27   C27  C28   111.12  3.000
 Z74  H27A  C27  N3    106.75  3.000
 Z74  H27   C27  N3    110.13  3.000
 Z74  C28   C27  N3    112.10  3.000
 Z74  H28A  C28  H28   106.86  3.000
 Z74  H28A  C28  C27   110.04  3.000
 Z74  H28   C28  C27   109.03  3.000
 Z74  H28A  C28  N4    108.06  3.000
 Z74  H28   C28  N4    109.18  3.000
 Z74  C27   C28  N4    113.47  3.000
 Z74  C34   C29  C30   121.28  3.000
 Z74  C34   C29  S1    119.40  3.000
 Z74  C30   C29  S1    119.07  3.000
 Z74  H30   C30  C31   119.94  3.000
 Z74  H30   C30  C29   120.96  3.000
 Z74  C31   C30  C29   119.10  3.000
 Z74  H31   C31  C32   120.21  3.000
 Z74  H31   C31  C30   119.61  3.000
 Z74  C32   C31  C30   120.18  3.000
 Z74  H32   C32  C33   119.90  3.000
 Z74  H32   C32  C31   119.90  3.000
 Z74  C33   C32  C31   120.19  3.000
 Z74  H33   C33  C34   119.57  3.000
 Z74  H33   C33  C32   120.26  3.000
 Z74  C34   C33  C32   120.18  3.000
 Z74  H34   C34  C33   119.96  3.000
 Z74  H34   C34  C29   121.00  3.000
 Z74  C33   C34  C29   119.04  3.000
 Z74  C29   S1   N3    106.41  3.000
 Z74  N3    S1   O2    107.24  3.000
 Z74  C29   S1   O2    108.69  3.000
 Z74  O2    S1   O1    119.57  3.000
 Z74  N3    S1   O1    107.09  3.000
 Z74  C29   S1   O1    107.14  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
 Z74  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 Z74  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 Z74  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 Z74  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 Z74  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 Z74  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 Z74  CONST_07  C23  C22  C21  C20     0.00   0.0  0
 Z74  CONST_08  C23  C24  C25  C20     0.00   0.0  0
 Z74  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 Z74  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 Z74  CONST_11  C25  C20  C21  C22     0.00   0.0  0
 Z74  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 Z74  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 Z74  CONST_14  C32  C33  C34  C29     0.00   0.0  0
 Z74  CONST_15  C33  C34  C29  C30     0.00   0.0  0
 Z74  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 Z74  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 Z74  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 Z74  CONST_19  C22  C23  C24  F1    180.00   0.0  0
 Z74  CONST_20  C20  C25  C24  F1    180.00   0.0  0
 Z74  CONST_21  C31  C30  C29  S1    180.00   0.0  0
 Z74  CONST_22  C33  C34  C29  S1    180.00   0.0  0
 Z74  CONST_23  C15  C6   C1   C2    180.00   0.0  0
 Z74  CONST_24  C7   C4   C3   C2    180.00   0.0  0
 Z74  CONST_25  C20  C21  C22  F2    180.00   0.0  0
 Z74  CONST_26  C24  C23  C22  F2    180.00   0.0  0
 Z74  CONST_27  C8   C2   C3   C4    180.00   0.0  0
 Z74  CONST_28  C15  C6   C5   C4    180.00   0.0  0
 Z74  CONST_29  C8   C2   C1   C6    180.00   0.0  0
 Z74  CONST_30  C7   C4   C5   C6    180.00   0.0  0
 Z74  CONST_31  C22  C21  C20  C19   180.00   0.0  0
 Z74  CONST_32  C24  C25  C20  C19   180.00   0.0  0
 Z74  CONST_33  H3   C3   C2   C1    180.00   0.0  0
 Z74  CONST_34  H5   C5   C6   C1    180.00   0.0  0
 Z74  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 Z74  CONST_36  H25  C25  C20  C21   180.00   0.0  0
 Z74  CONST_37  H23  C23  C22  C21   180.00   0.0  0
 Z74  CONST_38  H21  C21  C22  C23   180.00   0.0  0
 Z74  CONST_39  H31  C31  C30  C29   180.00   0.0  0
 Z74  CONST_40  H33  C33  C34  C29   180.00   0.0  0
 Z74  CONST_41  H34  C34  C29  C30   180.00   0.0  0
 Z74  CONST_42  H32  C32  C31  C30   180.00   0.0  0
 Z74  CONST_43  H30  C30  C31  C32   180.00   0.0  0
 Z74  CONST_44  C10  N2   C8   C2      0.00   0.0  0
 Z74  CONST_45  C9   N2   C8   C2    180.00   0.0  0
 Z74  CONST_46  C16  N1   C7   C4    180.00   0.0  0
 Z74  CONST_47  HN1  N1   C7   C4      0.00   0.0  0
 Z74  CONST_48  C10  N2   C8   O3    180.00   0.0  0
 Z74  CONST_49  C9   N2   C8   O3      0.00   0.0  0
 Z74  CONST_50  C16  N1   C7   O4      0.00   0.0  0
 Z74  Var_01    N4   C28  C27  N3    -49.01  30.0  1
 Z74  Var_02    C27  C28  N4   C18    53.69  30.0  1
 Z74  Var_03    C27  N3   C26  C18   -51.53  30.0  1
 Z74  Var_04    C28  C27  N3   C26    48.35  30.0  1
 Z74  Var_05    C30  C29  S1   N3    -83.11  30.0  2
 Z74  Var_06    C29  S1   N3   C26   -61.38  30.0  1
 Z74  Var_07    N2   C8   C2   C1    -74.31  30.0  2
 Z74  Var_08    C3   C4   C7   N1    143.06  30.0  2
 Z74  Var_09    C21  C20  C19  C16    91.22  30.0  3
 Z74  Var_10    H15  C15  C6   C1    104.00  30.0  2
 Z74  Var_11    C12  C11  C10  N2    175.22  30.0  2
 Z74  Var_12    C14  C13  C9   N2    179.60  30.0  1
 Z74  Var_13    C11  C10  N2   C8    107.05  30.0  2
 Z74  Var_14    C13  C9   N2   C8     84.76  30.0  2
 Z74  Var_15    H14  C14  C13  C9    -59.15  30.0  3
 Z74  Var_16    H12  C12  C11  C10  -179.66  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
 Z74  chir_01  C16  N1  C19  C17  negativ
 Z74  chir_02  C17  O5  C16  C18  negativ
 Z74  chir_03  C18  N4  C17  C26  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
 Z74  plan-1  C1   0.020
 Z74  plan-1  C2   0.020
 Z74  plan-1  C3   0.020
 Z74  plan-1  C4   0.020
 Z74  plan-1  C5   0.020
 Z74  plan-1  C6   0.020
 Z74  plan-1  C7   0.020
 Z74  plan-1  C8   0.020
 Z74  plan-1  C15  0.020
 Z74  plan-1  H1   0.020
 Z74  plan-1  H3   0.020
 Z74  plan-1  H5   0.020
 Z74  plan-2  F1   0.020
 Z74  plan-2  C19  0.020
 Z74  plan-2  C20  0.020
 Z74  plan-2  C21  0.020
 Z74  plan-2  C22  0.020
 Z74  plan-2  C23  0.020
 Z74  plan-2  C24  0.020
 Z74  plan-2  C25  0.020
 Z74  plan-2  H21  0.020
 Z74  plan-2  H23  0.020
 Z74  plan-2  H25  0.020
 Z74  plan-2  F2   0.020
 Z74  plan-3  C29  0.020
 Z74  plan-3  C30  0.020
 Z74  plan-3  C31  0.020
 Z74  plan-3  C32  0.020
 Z74  plan-3  C33  0.020
 Z74  plan-3  C34  0.020
 Z74  plan-3  H30  0.020
 Z74  plan-3  H31  0.020
 Z74  plan-3  H32  0.020
 Z74  plan-3  H33  0.020
 Z74  plan-3  H34  0.020
 Z74  plan-3  S1   0.020
 Z74  plan-4  C2   0.020
 Z74  plan-4  N2   0.020
 Z74  plan-4  O3   0.020
 Z74  plan-4  C8   0.020
 Z74  plan-4  C9   0.020
 Z74  plan-4  C10  0.020
 Z74  plan-5  N1   0.020
 Z74  plan-5  C4   0.020
 Z74  plan-5  O4   0.020
 Z74  plan-5  C7   0.020
 Z74  plan-5  C16  0.020
 Z74  plan-5  HN1  0.020

