# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 14:42:58 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: N3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]propan-2-yl]-5-methyl-N1,N1-dipropyl-benzene-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)C(=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
 74A  74A  N3-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]propan-2-yl]-5-methyl-N1,N1-dipropyl-benzene-1,3-dicarboxamide  ligand  87  45  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_74A
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
 74A  C1    C  C     0   0.516   -6.6041  -1.6929   0.2055
 74A  F1    F  F     0  -0.311    2.2073   3.2464  -3.7802
 74A  N1    N  NT    0  -0.456   -5.5547  -1.3797   0.9947
 74A  O1    O  O     0  -0.489   -6.4849  -2.2690  -0.8690
 74A  C2    C  CR6   0  -0.034    5.0994  -0.3308  -0.3670
 74A  F2    F  F     0  -0.312    0.0684   5.5443  -0.3204
 74A  N2    N  NH1   0  -0.666    0.3015  -0.2100  -0.6531
 74A  O2    O  O     0  -0.491    6.6448   1.2572   0.4162
 74A  C3    C  C     0   0.512    6.3249   0.0749   0.3956
 74A  N3    N  NH1   0  -0.583   -3.3793   0.4555   1.2676
 74A  O3    O  O     0  -0.477    1.3889   1.2600   0.6730
 74A  C4    C  C     0   0.561    1.4120   0.3680  -0.1624
 74A  N4    N  NT    0  -0.441    7.0296  -0.8884   1.0149
 74A  O4    O  OH1   0  -0.662   -1.8956  -1.8885  -1.1698
 74A  C5    C  CH1   0  -0.154   -3.3778  -0.5604   0.2296
 74A  C6    C  CH1   0  -0.064   -1.0392   0.2583  -0.3838
 74A  C7    C  CR6   0   0.011    2.7182  -0.1598  -0.6769
 74A  C8    C  CH1   0   0.013   -1.9404  -0.9550  -0.1132
 74A  C9    C  CH2   0  -0.286   -4.2097  -1.7855   0.6192
 74A  C10   C  CR16  0  -0.328    3.8616   0.1348   0.0554
 74A  C11   C  CR6   0   0.174   -0.6296   2.3094  -1.7581
 74A  C12   C  CH2   0  -0.548   -1.5475   1.1453  -1.5333
 74A  C13   C  CR16  0  -0.309    5.2011  -1.0564  -1.5460
 74A  C14   C  CR16  0  -0.365    2.8384  -0.8833  -1.8625
 74A  C15   C  CR6   0  -0.073   -7.9752  -1.3555   0.7020
 74A  C16   C  CR16  0  -0.574    1.1767   4.4347  -2.0529
 74A  C17   C  CR6   0   0.559    1.2455   3.3084  -2.8482
 74A  C18   C  CR6   0   0.558    0.1687   4.4629  -1.1071
 74A  C19   C  CR6   0   0.136    4.0729  -1.3353  -2.3131
 74A  C20   C  CR16  0  -0.480    0.3668   2.2495  -2.7267
 74A  C21   C  CR16  0  -0.460   -0.7319   3.4325  -0.9421
 74A  C22   C  CH2   0  -0.325   -5.5812  -0.3947   2.0655
 74A  C23   C  CH2   0  -0.305   -4.7258   0.8083   1.6780
 74A  C24   C  CH2   0  -0.303    8.2429  -0.5220   1.7316
 74A  C25   C  CH2   0  -0.301    6.5652  -2.2552   1.1977
 74A  C26   C  CR16  0  -0.273   -8.8451  -0.6657  -0.1371
 74A  C27   C  CR16  0  -0.259   -8.4301  -1.8142   1.9359
 74A  C28   C  CH3   0  -0.723    4.1968  -2.1106  -3.5914
 74A  C29   C  CH2   0  -0.430    7.9836  -0.0395   3.1539
 74A  C30   C  CH2   0  -0.433    7.3142  -3.2817   0.3574
 74A  C31   C  CH3   0  -0.666    9.2850   0.2859   3.8734
 74A  C32   C  CH3   0  -0.667    6.8537  -4.6962   0.6790
 74A  C33   C  CR16  0  -0.244   -9.7389  -1.5751   2.3297
 74A  C34   C  CR16  0  -0.246  -10.1463  -0.4066   0.2688
 74A  C35   C  CR16  0  -0.253  -10.5967  -0.8641   1.5006
 74A  HN2   H  HNH1  0   0.399    0.3844  -0.9748  -1.3033
 74A  HN3   H  HNH1  0   0.347   -2.8658   0.1148   2.0754
 74A  HO4   H  HOH1  0   0.452   -2.3663  -1.5311  -1.9309
 74A  H5    H  HCH1  0   0.246   -3.8477  -0.1162  -0.6589
 74A  H6    H  HCH1  0   0.271   -1.0101   0.8567   0.5253
 74A  H8    H  HCH1  0   0.251   -1.5120  -1.4773   0.7504
 74A  H9    H  HCH2  0   0.245   -3.7481  -2.2802   1.4822
 74A  H9A   H  HCH2  0   0.267   -4.2639  -2.5085  -0.1894
 74A  H10   H  HCR6  0   0.260    3.7835   0.7175   0.9640
 74A  H12   H  HCH2  0   0.253   -1.6328   0.5610  -2.4532
 74A  H12A  H  HCH2  0   0.275   -2.5446   1.5108  -1.2832
 74A  H13   H  HCR6  0   0.261    6.1725  -1.3941  -1.8878
 74A  H14   H  HCR6  0   0.247    1.9725  -1.0901  -2.4803
 74A  H16   H  HCR6  0   0.299    1.8719   5.2556  -2.1674
 74A  H20   H  HCR6  0   0.272    0.4561   1.3908  -3.3793
 74A  H21   H  HCR6  0   0.270   -1.4972   3.4939  -0.1784
 74A  H22   H  HCH2  0   0.274   -6.5984  -0.0712   2.2688
 74A  H22A  H  HCH2  0   0.245   -5.1921  -0.8513   2.9811
 74A  H23   H  HCH2  0   0.252   -4.6712   1.4981   2.5214
 74A  H23A  H  HCH2  0   0.231   -5.2128   1.3417   0.8558
 74A  H24   H  HCH2  0   0.245    8.8916  -1.4007   1.7518
 74A  H24A  H  HCH2  0   0.249    8.7768   0.2437   1.1679
 74A  H25   H  HCH2  0   0.250    6.6763  -2.5046   2.2578
 74A  H25A  H  HCH2  0   0.261    5.4972  -2.3122   0.9887
 74A  H26   H  HCR6  0   0.261   -8.5035  -0.3174  -1.1036
 74A  H27   H  HCR6  0   0.267   -7.7666  -2.3684   2.5886
 74A  H28   H  HCH3  0   0.253    4.4457  -3.1545  -3.3925
 74A  H28A  H  HCH3  0   0.248    3.2685  -2.0959  -4.1606
 74A  H28B  H  HCH3  0   0.251    4.9870  -1.7070  -4.2248
 74A  H29   H  HCH2  0   0.231    7.3417   0.8436   3.1266
 74A  H29A  H  HCH2  0   0.223    7.4383  -0.8075   3.7093
 74A  H30   H  HCH2  0   0.226    7.1595  -3.0737  -0.7037
 74A  H30A  H  HCH2  0   0.230    8.3892  -3.1951   0.5362
 74A  H31   H  HCH3  0   0.234    9.0996   0.6206   4.8939
 74A  H31A  H  HCH3  0   0.221    9.9374  -0.5875   3.9253
 74A  H31B  H  HCH3  0   0.222    9.8336   1.0781   3.3605
 74A  H32   H  HCH3  0   0.223    7.0219  -4.9381   1.7298
 74A  H32A  H  HCH3  0   0.223    5.7885  -4.8210   0.4772
 74A  H32B  H  HCH3  0   0.236    7.3908  -5.4313   0.0804
 74A  H33   H  HCR6  0   0.262  -10.0873  -1.9449   3.2850
 74A  H34   H  HCR6  0   0.262  -10.8112   0.1476  -0.3806
 74A  H35   H  HCR6  0   0.262  -11.6152  -0.6704   1.8110

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
 74A  C1   N1    single    1.350  0.020  1.350
 74A  C1   O1    double    1.225  0.020  1.225
 74A  C1   C15   single    1.497  0.020  1.497
 74A  F1   C17   single    1.341  0.020  1.341
 74A  N1   C9    single    1.454  0.020  1.454
 74A  N1   C22   single    1.455  0.020  1.455
 74A  C2   C3    single    1.499  0.020  1.499
 74A  C2   C10   aromatic  1.388  0.020  1.388
 74A  C2   C13   aromatic  1.388  0.020  1.388
 74A  F2   C18   single    1.341  0.020  1.341
 74A  N2   C4    single    1.345  0.020  1.345
 74A  N2   C6    single    1.445  0.020  1.445
 74A  O2   C3    double    1.225  0.020  1.225
 74A  C3   N4    single    1.345  0.020  1.345
 74A  N3   C5    single    1.452  0.020  1.452
 74A  N3   C23   single    1.451  0.020  1.451
 74A  O3   C4    double    1.222  0.020  1.222
 74A  C4   C7    single    1.500  0.020  1.500
 74A  N4   C24   single    1.456  0.020  1.456
 74A  N4   C25   single    1.455  0.020  1.455
 74A  O4   C8    single    1.411  0.020  1.411
 74A  C5   C8    single    1.529  0.020  1.529
 74A  C5   C9    single    1.531  0.020  1.531
 74A  C6   C8    single    1.535  0.020  1.535
 74A  C6   C12   single    1.538  0.020  1.538
 74A  C7   C10   aromatic  1.389  0.020  1.389
 74A  C7   C14   aromatic  1.394  0.020  1.394
 74A  C11  C12   single    1.499  0.020  1.499
 74A  C11  C20   aromatic  1.391  0.020  1.391
 74A  C11  C21   aromatic  1.392  0.020  1.392
 74A  C13  C19   aromatic  1.392  0.020  1.392
 74A  C14  C19   aromatic  1.390  0.020  1.390
 74A  C15  C26   aromatic  1.392  0.020  1.392
 74A  C15  C27   aromatic  1.393  0.020  1.393
 74A  C16  C17   aromatic  1.381  0.020  1.381
 74A  C16  C18   aromatic  1.383  0.020  1.383
 74A  C17  C20   aromatic  1.381  0.020  1.381
 74A  C18  C21   aromatic  1.378  0.020  1.378
 74A  C19  C28   single    1.500  0.020  1.500
 74A  C22  C23   single    1.526  0.020  1.526
 74A  C24  C29   single    1.524  0.020  1.524
 74A  C25  C30   single    1.523  0.020  1.523
 74A  C26  C34   aromatic  1.387  0.020  1.387
 74A  C27  C33   aromatic  1.388  0.020  1.388
 74A  C29  C31   single    1.522  0.020  1.522
 74A  C30  C32   single    1.522  0.020  1.522
 74A  C33  C35   aromatic  1.389  0.020  1.389
 74A  C34  C35   aromatic  1.389  0.020  1.389
 74A  N2   HN2   single    0.860  0.020  1.020
 74A  N3   HN3   single    0.890  0.020  1.040
 74A  O4   HO4   single    0.850  0.020  0.980
 74A  C5   H5    single    0.970  0.020  1.090
 74A  C6   H6    single    0.970  0.020  1.090
 74A  C8   H8    single    0.970  0.020  1.090
 74A  C9   H9    single    0.970  0.020  1.090
 74A  C9   H9A   single    0.970  0.020  1.090
 74A  C10  H10   single    0.930  0.020  1.080
 74A  C12  H12   single    0.970  0.020  1.090
 74A  C12  H12A  single    0.970  0.020  1.090
 74A  C13  H13   single    0.930  0.020  1.080
 74A  C14  H14   single    0.930  0.020  1.080
 74A  C16  H16   single    0.930  0.020  1.080
 74A  C20  H20   single    0.930  0.020  1.080
 74A  C21  H21   single    0.930  0.020  1.080
 74A  C22  H22   single    0.970  0.020  1.090
 74A  C22  H22A  single    0.970  0.020  1.090
 74A  C23  H23   single    0.970  0.020  1.090
 74A  C23  H23A  single    0.970  0.020  1.090
 74A  C24  H24   single    0.970  0.020  1.090
 74A  C24  H24A  single    0.970  0.020  1.090
 74A  C25  H25   single    0.970  0.020  1.090
 74A  C25  H25A  single    0.970  0.020  1.090
 74A  C26  H26   single    0.930  0.020  1.080
 74A  C27  H27   single    0.930  0.020  1.080
 74A  C28  H28   single    0.970  0.020  1.090
 74A  C28  H28A  single    0.970  0.020  1.090
 74A  C28  H28B  single    0.970  0.020  1.090
 74A  C29  H29   single    0.970  0.020  1.090
 74A  C29  H29A  single    0.970  0.020  1.090
 74A  C30  H30   single    0.970  0.020  1.090
 74A  C30  H30A  single    0.970  0.020  1.090
 74A  C31  H31   single    0.970  0.020  1.090
 74A  C31  H31A  single    0.970  0.020  1.090
 74A  C31  H31B  single    0.970  0.020  1.090
 74A  C32  H32   single    0.970  0.020  1.090
 74A  C32  H32A  single    0.970  0.020  1.090
 74A  C32  H32B  single    0.970  0.020  1.090
 74A  C33  H33   single    0.930  0.020  1.080
 74A  C34  H34   single    0.930  0.020  1.080
 74A  C35  H35   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
 74A  C15   C1   O1    119.08  3.000
 74A  C15   C1   N1    117.77  3.000
 74A  O1    C1   N1    123.12  3.000
 74A  C22   N1   C9    113.31  3.000
 74A  C22   N1   C1    124.97  3.000
 74A  C9    N1   C1    120.22  3.000
 74A  C13   C2   C10   119.94  3.000
 74A  C13   C2   C3    120.91  3.000
 74A  C10   C2   C3    118.90  3.000
 74A  HN2   N2   C6    116.27  3.000
 74A  HN2   N2   C4    119.60  3.000
 74A  C6    N2   C4    123.97  3.000
 74A  N4    C3   O2    123.15  3.000
 74A  N4    C3   C2    117.95  3.000
 74A  O2    C3   C2    118.89  3.000
 74A  HN3   N3   C23   109.01  3.000
 74A  HN3   N3   C5    109.45  3.000
 74A  C23   N3   C5    111.91  3.000
 74A  C7    C4   O3    120.51  3.000
 74A  C7    C4   N2    116.29  3.000
 74A  O3    C4   N2    123.20  3.000
 74A  C25   N4   C24   116.13  3.000
 74A  C25   N4   C3    124.31  3.000
 74A  C24   N4   C3    118.89  3.000
 74A  HO4   O4   C8    109.31  3.000
 74A  H5    C5   C9    107.26  3.000
 74A  H5    C5   C8    108.96  3.000
 74A  C9    C5   C8    111.17  3.000
 74A  H5    C5   N3    107.14  3.000
 74A  C9    C5   N3    112.16  3.000
 74A  C8    C5   N3    109.98  3.000
 74A  H6    C6   C12   108.41  3.000
 74A  H6    C6   C8    107.63  3.000
 74A  C12   C6   C8    113.16  3.000
 74A  H6    C6   N2    107.99  3.000
 74A  C12   C6   N2    110.74  3.000
 74A  C8    C6   N2    108.74  3.000
 74A  C14   C7   C10   119.17  3.000
 74A  C14   C7   C4    123.33  3.000
 74A  C10   C7   C4    117.47  3.000
 74A  H8    C8   C6    106.61  3.000
 74A  H8    C8   C5    108.28  3.000
 74A  C6    C8   C5    112.78  3.000
 74A  H8    C8   O4    105.21  3.000
 74A  C6    C8   O4    111.86  3.000
 74A  C5    C8   O4    111.62  3.000
 74A  H9A   C9   H9    107.85  3.000
 74A  H9A   C9   C5    111.74  3.000
 74A  H9    C9   C5    109.42  3.000
 74A  H9A   C9   N1    109.38  3.000
 74A  H9    C9   N1    108.18  3.000
 74A  C5    C9   N1    110.18  3.000
 74A  H10   C10  C7    119.82  3.000
 74A  H10   C10  C2    120.03  3.000
 74A  C7    C10  C2    120.15  3.000
 74A  C21   C11  C20   119.71  3.000
 74A  C21   C11  C12   119.58  3.000
 74A  C20   C11  C12   120.63  3.000
 74A  H12A  C12  H12   107.50  3.000
 74A  H12A  C12  C11   109.49  3.000
 74A  H12   C12  C11   109.67  3.000
 74A  H12A  C12  C6    108.90  3.000
 74A  H12   C12  C6    110.27  3.000
 74A  C11   C12  C6    110.94  3.000
 74A  H13   C13  C19   119.34  3.000
 74A  H13   C13  C2    119.76  3.000
 74A  C19   C13  C2    120.88  3.000
 74A  H14   C14  C19   117.57  3.000
 74A  H14   C14  C7    121.00  3.000
 74A  C19   C14  C7    121.41  3.000
 74A  C27   C15  C26   119.56  3.000
 74A  C27   C15  C1    121.25  3.000
 74A  C26   C15  C1    118.97  3.000
 74A  H16   C16  C18   121.70  3.000
 74A  H16   C16  C17   121.74  3.000
 74A  C18   C16  C17   116.56  3.000
 74A  C20   C17  C16   122.89  3.000
 74A  C20   C17  F1    118.82  3.000
 74A  C16   C17  F1    118.29  3.000
 74A  C21   C18  C16   122.89  3.000
 74A  C21   C18  F2    118.93  3.000
 74A  C16   C18  F2    118.18  3.000
 74A  C28   C19  C14   121.18  3.000
 74A  C28   C19  C13   120.40  3.000
 74A  C14   C19  C13   118.42  3.000
 74A  H20   C20  C17   120.18  3.000
 74A  H20   C20  C11   120.88  3.000
 74A  C17   C20  C11   118.94  3.000
 74A  H21   C21  C18   120.25  3.000
 74A  H21   C21  C11   120.73  3.000
 74A  C18   C21  C11   119.01  3.000
 74A  H22A  C22  H22   107.49  3.000
 74A  H22A  C22  C23   110.00  3.000
 74A  H22   C22  C23   109.72  3.000
 74A  H22A  C22  N1    109.07  3.000
 74A  H22   C22  N1    110.87  3.000
 74A  C23   C22  N1    109.66  3.000
 74A  H23A  C23  H23   107.15  3.000
 74A  H23A  C23  C22   109.00  3.000
 74A  H23   C23  C22   109.28  3.000
 74A  H23A  C23  N3    108.60  3.000
 74A  H23   C23  N3    109.02  3.000
 74A  C22   C23  N3    113.59  3.000
 74A  H24A  C24  H24   106.47  3.000
 74A  H24A  C24  C29   110.08  3.000
 74A  H24   C24  C29   109.78  3.000
 74A  H24A  C24  N4    109.28  3.000
 74A  H24   C24  N4    107.55  3.000
 74A  C29   C24  N4    113.41  3.000
 74A  H25A  C25  H25   105.86  3.000
 74A  H25A  C25  C30   109.93  3.000
 74A  H25   C25  C30   109.32  3.000
 74A  H25A  C25  N4    109.74  3.000
 74A  H25   C25  N4    107.66  3.000
 74A  C30   C25  N4    114.00  3.000
 74A  H26   C26  C34   119.80  3.000
 74A  H26   C26  C15   120.03  3.000
 74A  C34   C26  C15   120.16  3.000
 74A  H27   C27  C33   119.66  3.000
 74A  H27   C27  C15   120.15  3.000
 74A  C33   C27  C15   120.19  3.000
 74A  H28B  C28  H28A  108.01  3.000
 74A  H28B  C28  H28   107.14  3.000
 74A  H28A  C28  H28   107.62  3.000
 74A  H28B  C28  C19   111.32  3.000
 74A  H28A  C28  C19   111.59  3.000
 74A  H28   C28  C19   110.97  3.000
 74A  H29A  C29  H29   106.71  3.000
 74A  H29A  C29  C31   109.65  3.000
 74A  H29   C29  C31   109.96  3.000
 74A  H29A  C29  C24   109.66  3.000
 74A  H29   C29  C24   109.44  3.000
 74A  C31   C29  C24   111.31  3.000
 74A  H30A  C30  H30   106.44  3.000
 74A  H30A  C30  C32   109.67  3.000
 74A  H30   C30  C32   109.84  3.000
 74A  H30A  C30  C25   109.87  3.000
 74A  H30   C30  C25   109.75  3.000
 74A  C32   C30  C25   111.16  3.000
 74A  H31B  C31  H31A  107.62  3.000
 74A  H31B  C31  H31   107.61  3.000
 74A  H31A  C31  H31   107.63  3.000
 74A  H31B  C31  C29   111.26  3.000
 74A  H31A  C31  C29   111.25  3.000
 74A  H31   C31  C29   111.28  3.000
 74A  H32B  C32  H32A  107.60  3.000
 74A  H32B  C32  H32   107.66  3.000
 74A  H32A  C32  H32   107.65  3.000
 74A  H32B  C32  C30   111.21  3.000
 74A  H32A  C32  C30   111.26  3.000
 74A  H32   C32  C30   111.28  3.000
 74A  H33   C33  C35   120.22  3.000
 74A  H33   C33  C27   119.70  3.000
 74A  C35   C33  C27   120.09  3.000
 74A  H34   C34  C35   120.11  3.000
 74A  H34   C34  C26   119.76  3.000
 74A  C35   C34  C26   120.14  3.000
 74A  H35   C35  C34   120.04  3.000
 74A  H35   C35  C33   120.11  3.000
 74A  C34   C35  C33   119.85  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
 74A  CONST_01  C14  C7   C10  C2      0.00   0.0  0
 74A  CONST_02  C14  C19  C13  C2      0.00   0.0  0
 74A  CONST_03  C13  C2   C10  C7      0.00   0.0  0
 74A  CONST_04  C13  C19  C14  C7      0.00   0.0  0
 74A  CONST_05  C19  C13  C2   C10     0.00   0.0  0
 74A  CONST_06  C19  C14  C7   C10     0.00   0.0  0
 74A  CONST_07  C16  C17  C20  C11     0.00   0.0  0
 74A  CONST_08  C16  C18  C21  C11     0.00   0.0  0
 74A  CONST_09  C35  C34  C26  C15     0.00   0.0  0
 74A  CONST_10  C35  C33  C27  C15     0.00   0.0  0
 74A  CONST_11  C21  C18  C16  C17     0.00   0.0  0
 74A  CONST_12  C21  C11  C20  C17     0.00   0.0  0
 74A  CONST_13  C20  C17  C16  C18     0.00   0.0  0
 74A  CONST_14  C20  C11  C21  C18     0.00   0.0  0
 74A  CONST_15  C33  C27  C15  C26     0.00   0.0  0
 74A  CONST_16  C33  C35  C34  C26     0.00   0.0  0
 74A  CONST_17  C34  C26  C15  C27     0.00   0.0  0
 74A  CONST_18  C34  C35  C33  C27     0.00   0.0  0
 74A  CONST_19  C34  C26  C15  C1    180.00   0.0  0
 74A  CONST_20  C33  C27  C15  C1    180.00   0.0  0
 74A  CONST_21  C18  C16  C17  F1    180.00   0.0  0
 74A  CONST_22  C11  C20  C17  F1    180.00   0.0  0
 74A  CONST_23  C4   C7   C10  C2    180.00   0.0  0
 74A  CONST_24  C28  C19  C13  C2    180.00   0.0  0
 74A  CONST_25  C17  C16  C18  F2    180.00   0.0  0
 74A  CONST_26  C11  C21  C18  F2    180.00   0.0  0
 74A  CONST_27  C7   C10  C2   C3    180.00   0.0  0
 74A  CONST_28  C19  C13  C2   C3    180.00   0.0  0
 74A  CONST_29  C19  C14  C7   C4    180.00   0.0  0
 74A  CONST_30  C28  C19  C14  C7    180.00   0.0  0
 74A  CONST_31  C17  C20  C11  C12   180.00   0.0  0
 74A  CONST_32  C18  C21  C11  C12   180.00   0.0  0
 74A  CONST_33  C15  C1   N1   C9    180.00   0.0  0
 74A  CONST_35  H13  C13  C2   C10   180.00   0.0  0
 74A  CONST_36  H14  C14  C7   C10   180.00   0.0  0
 74A  CONST_37  H10  C10  C2   C13   180.00   0.0  0
 74A  CONST_38  H34  C34  C26  C15   180.00   0.0  0
 74A  CONST_39  H33  C33  C27  C15   180.00   0.0  0
 74A  CONST_40  H20  C20  C17  C16   180.00   0.0  0
 74A  CONST_41  H21  C21  C18  C16   180.00   0.0  0
 74A  CONST_42  H16  C16  C17  C20   180.00   0.0  0
 74A  CONST_43  H27  C27  C15  C26   180.00   0.0  0
 74A  CONST_44  H35  C35  C34  C26   180.00   0.0  0
 74A  CONST_45  H26  C26  C15  C27   180.00   0.0  0
 74A  CONST_46  C9   N1   C1   O1      0.00   0.0  0
 74A  CONST_48  C24  N4   C3   C2    180.00   0.0  0
 74A  CONST_49  C25  N4   C3   C2      0.00   0.0  0
 74A  CONST_50  C7   C4   N2   C6    180.00   0.0  0
 74A  CONST_51  HN2  N2   C4   C7      0.00   0.0  0
 74A  CONST_52  C24  N4   C3   O2      0.00   0.0  0
 74A  CONST_53  C25  N4   C3   O2    180.00   0.0  0
 74A  CONST_54  C6   N2   C4   O3      0.00   0.0  0
 74A  Var_01    N3   C23  C22  N1    -52.60  30.0  1
 74A  Var_02    C22  C23  N3   C5     52.41  30.0  1
 74A  Var_03    C22  N1   C9   C5    -56.09  30.0  1
 74A  Var_04    C23  C22  N1   C9     54.91  30.0  1
 74A  Var_05    C26  C15  C1   N1    130.02  30.0  2
 74A  Var_06    C10  C7   C4   N2   -162.54  30.0  2
 74A  Var_07    C10  C2   C3   O2    -64.55  30.0  2
 74A  Var_08    C20  C11  C12  C6     95.48  30.0  2
 74A  Var_09    H28  C28  C19  C13    70.06  30.0  2
 74A  Var_10    C29  C24  N4   C3     84.42  30.0  3
 74A  Var_11    C30  C25  N4   C3    109.92  30.0  3
 74A  Var_12    C31  C29  C24  N4    178.10  30.0  3
 74A  Var_13    C32  C30  C25  N4    175.50  30.0  3
 74A  Var_14    H31  C31  C29  C24  -179.39  30.0  3
 74A  Var_15    H32  C32  C30  C25   -59.82  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
 74A  chir_01  C5  N3  C8  C9   negativ
 74A  chir_02  C6  N2  C8  C12  positiv
 74A  chir_03  C8  O4  C6  C5   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
 74A  plan-1  C2   0.020
 74A  plan-1  C3   0.020
 74A  plan-1  C4   0.020
 74A  plan-1  C7   0.020
 74A  plan-1  C10  0.020
 74A  plan-1  C13  0.020
 74A  plan-1  C14  0.020
 74A  plan-1  C19  0.020
 74A  plan-1  C28  0.020
 74A  plan-1  H10  0.020
 74A  plan-1  H13  0.020
 74A  plan-1  H14  0.020
 74A  plan-2  F1   0.020
 74A  plan-2  F2   0.020
 74A  plan-2  C11  0.020
 74A  plan-2  C12  0.020
 74A  plan-2  C16  0.020
 74A  plan-2  C17  0.020
 74A  plan-2  C18  0.020
 74A  plan-2  C20  0.020
 74A  plan-2  C21  0.020
 74A  plan-2  H16  0.020
 74A  plan-2  H20  0.020
 74A  plan-2  H21  0.020
 74A  plan-3  C1   0.020
 74A  plan-3  C15  0.020
 74A  plan-3  C26  0.020
 74A  plan-3  C27  0.020
 74A  plan-3  C33  0.020
 74A  plan-3  C34  0.020
 74A  plan-3  C35  0.020
 74A  plan-3  H26  0.020
 74A  plan-3  H27  0.020
 74A  plan-3  H33  0.020
 74A  plan-3  H34  0.020
 74A  plan-3  H35  0.020
 74A  plan-4  C2   0.020
 74A  plan-4  O2   0.020
 74A  plan-4  C3   0.020
 74A  plan-4  N4   0.020
 74A  plan-4  C24  0.020
 74A  plan-4  C25  0.020
 74A  plan-5  N2   0.020
 74A  plan-5  O3   0.020
 74A  plan-5  C4   0.020
 74A  plan-5  C6   0.020
 74A  plan-5  C7   0.020
 74A  plan-5  HN2  0.020
 74A  plan-6  C1   0.020
 74A  plan-6  N1   0.020
 74A  plan-6  O1   0.020
 74A  plan-6  C9   0.020
 74A  plan-6  C15  0.020
 74A  plan-6  C22  0.020

