# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 20 12:33:12 2020
#   Inital geometry file: a 222 line input string
#   Ligand name: (2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](N1CCCNC1=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc3c(C)cccc3C)Cc4ccccc4
#
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
 AB1  AB1  (2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide  ligand  94  46  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_AB1
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
 AB1  C1   C  CH2   0  -0.261  -8.1300   1.3907  -0.3346
 AB1  C2   C  CH2   0  -0.283  -6.4915  -0.4267  -0.5896
 AB1  N1   N  NT    0  -0.490  -5.6702   0.4355  -1.4302
 AB1  C3   C  C     0   0.710  -5.9606   1.7710  -1.5433
 AB1  N2   N  NH1   0  -0.672  -7.1654   2.1793  -1.0671
 AB1  C4   C  CR6   0   0.150   3.3866   3.1483   0.5966
 AB1  C5   C  CR16  0  -0.325   4.2760   3.0610  -0.4721
 AB1  C6   C  CR16  0  -0.241   5.6396   3.2459  -0.2833
 AB1  C7   C  CR16  0  -0.270   6.1358   3.5229   0.9833
 AB1  C8   C  CR16  0  -0.237   5.2592   3.6144   2.0569
 AB1  C9   C  CR16  0  -0.301   3.8980   3.4265   1.8623
 AB1  O1   O  O     0  -0.551  -5.2167   2.5720  -2.1025
 AB1  C10  C  CH1   0  -0.179  -4.3119  -0.0383  -1.6056
 AB1  C11  C  C     0   0.585  -3.4897   0.3476  -0.3618
 AB1  N3   N  NH1   0  -0.631  -2.5393  -0.5352  -0.0133
 AB1  C12  C  CH1   0  -0.071  -1.8029  -0.4929   1.2323
 AB1  C13  C  CH1   0  -0.236  -3.6369   0.2942  -2.9565
 AB1  C14  C  CH3   0  -0.679  -2.4064  -0.5842  -3.1785
 AB1  C15  C  CH3   0  -0.653  -4.6160   0.0742  -4.1056
 AB1  O2   O  O     0  -0.481  -3.7346   1.3574   0.2765
 AB1  C16  C  CR16  0  -0.234  -5.5323  -3.2664   1.5780
 AB1  C17  C  CR16  0  -0.271  -6.2649  -2.5260   2.4951
 AB1  C18  C  CR16  0  -0.239  -5.6253  -1.5594   3.2615
 AB1  C19  C  CR16  0  -0.298  -4.2641  -1.3381   3.1092
 AB1  C20  C  CR6   0   0.158  -3.5169  -2.0748   2.1917
 AB1  C21  C  CR16  0  -0.325  -4.1700  -3.0392   1.4287
 AB1  C22  C  CH2   0  -0.534  -2.0511  -1.7965   2.0069
 AB1  C23  C  CH2   0  -0.458  -0.3077  -0.2495   1.0331
 AB1  C24  C  CH1   0   0.042   0.0526   1.1684   0.6005
 AB1  C25  C  CH1   0  -0.098   1.5542   1.4407   0.7601
 AB1  N4   N  NH1   0  -0.645   2.3535   0.5257  -0.0283
 AB1  C26  C  C     0   0.525   3.3163  -0.2620   0.4891
 AB1  C27  C  CH2   0  -0.289   4.2376  -0.8476  -0.5690
 AB1  O3   O  O2    0  -0.481   5.0245  -1.8601   0.0053
 AB1  C28  C  CR6   0   0.267   6.2950  -1.9749  -0.4912
 AB1  O4   O  OH1   0  -0.659  -0.3955   1.4810  -0.7012
 AB1  C29  C  CH2   0  -0.523   1.9193   2.8893   0.4050
 AB1  O5   O  O     0  -0.468   3.4639  -0.4781   1.6762
 AB1  C30  C  CR6   0   0.032   7.3142  -1.2112   0.0809
 AB1  C31  C  CR16  0  -0.323   8.6055  -1.3708  -0.4159
 AB1  C32  C  CR16  0  -0.242   8.8698  -2.2603  -1.4463
 AB1  C33  C  CR16  0  -0.323   7.8398  -3.0119  -1.9921
 AB1  C34  C  CR6   0   0.022   6.5345  -2.8785  -1.5269
 AB1  C35  C  CH3   0  -0.719   5.4148  -3.6838  -2.1189
 AB1  C36  C  CH3   0  -0.723   7.0322  -0.2550   1.2025
 AB1  C37  C  CH2   0  -0.486  -7.9547  -0.0643  -0.7071
 AB1  H2   H  HCH2  0   0.251  -9.1314   1.7416  -0.5863
 AB1  H3   H  HCH2  0   0.226  -8.0056   1.5183   0.7463
 AB1  H4   H  HCH2  0   0.247  -6.3376  -1.4578  -0.9115
 AB1  H5   H  HCH2  0   0.237  -6.1761  -0.3760   0.4601
 AB1  H8   H  HNH1  0   0.390  -7.3414   3.1653  -1.1680
 AB1  H30  H  HCR6  0   0.247   3.9004   2.8509  -1.4672
 AB1  H31  H  HCR6  0   0.253   6.3154   3.1746  -1.1259
 AB1  H32  H  HCR6  0   0.252   7.1981   3.6665   1.1331
 AB1  H33  H  HCR6  0   0.251   5.6358   3.8340   3.0477
 AB1  H34  H  HCR6  0   0.244   3.2219   3.4970   2.7072
 AB1  H9   H  HCH1  0   0.246  -4.4031  -1.1308  -1.6024
 AB1  H15  H  HNH1  0   0.391  -2.4548  -1.3765  -0.5621
 AB1  H16  H  HCH1  0   0.256  -2.2181   0.3316   1.8143
 AB1  H10  H  HCH1  0   0.242  -3.3169   1.3353  -2.9586
 AB1  H11  H  HCH3  0   0.241  -1.9770  -0.3796  -4.1595
 AB1  H12  H  HCH3  0   0.222  -1.6219  -0.4058  -2.4461
 AB1  H47  H  HCH3  0   0.220  -2.6603  -1.6475  -3.1476
 AB1  H13  H  HCH3  0   0.238  -5.4554   0.7653  -4.0774
 AB1  H14  H  HCH3  0   0.225  -4.1069   0.2119  -5.0609
 AB1  H48  H  HCH3  0   0.212  -5.0157  -0.9428  -4.0919
 AB1  H20  H  HCR6  0   0.251  -6.0215  -4.0221   0.9767
 AB1  H21  H  HCR6  0   0.251  -7.3266  -2.7008   2.6133
 AB1  H22  H  HCR6  0   0.251  -6.1887  -0.9793   3.9813
 AB1  H23  H  HCR6  0   0.244  -3.7739  -0.5824   3.7130
 AB1  H19  H  HCR6  0   0.245  -3.6054  -3.6244   0.7116
 AB1  H17  H  HCH2  0   0.249  -1.5741  -2.6290   1.4810
 AB1  H18  H  HCH2  0   0.259  -1.5546  -1.7142   2.9767
 AB1  H24  H  HCH2  0   0.244   0.1940  -0.4527   1.9831
 AB1  H25  H  HCH2  0   0.236   0.0954  -0.9788   0.3212
 AB1  H26  H  HCH1  0   0.236  -0.4611   1.8709   1.2664
 AB1  H27  H  HCH1  0   0.266   1.8081   1.2664   1.8071
 AB1  H35  H  HNH1  0   0.395   2.3491   0.6609  -1.0289
 AB1  H36  H  HCH2  0   0.264   3.6486  -1.2365  -1.4085
 AB1  H37  H  HCH2  0   0.254   4.8516  -0.0307  -0.9680
 AB1  H1   H  HOH1  0   0.446  -0.1852   0.7484  -1.2883
 AB1  H28  H  HCH2  0   0.253   1.6303   3.0924  -0.6284
 AB1  H29  H  HCH2  0   0.255   1.3292   3.5586   1.0358
 AB1  H41  H  HCR6  0   0.248   9.4111  -0.7877   0.0142
 AB1  H42  H  HCR6  0   0.251   9.8799  -2.3737  -1.8183
 AB1  H43  H  HCR6  0   0.248   8.0447  -3.7106  -2.7948
 AB1  H44  H  HCH3  0   0.247   4.8453  -4.2143  -1.3556
 AB1  H45  H  HCH3  0   0.245   4.7099  -3.0530  -2.6641
 AB1  H46  H  HCH3  0   0.247   5.8014  -4.4207  -2.8211
 AB1  H38  H  HCH3  0   0.248   6.4048  -0.7012   1.9724
 AB1  H39  H  HCH3  0   0.242   7.9623   0.0725   1.6652
 AB1  H40  H  HCH3  0   0.253   6.5146   0.6426   0.8571
 AB1  H6   H  HCH2  0   0.242  -8.3020  -0.2401  -1.7278
 AB1  H7   H  HCH2  0   0.252  -8.5429  -0.6968  -0.0424

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
 AB1  C1   N2   single    1.445  0.020  1.445
 AB1  C1   C37  single    1.512  0.020  1.512
 AB1  C1   H2   single    0.970  0.020  1.090
 AB1  C1   H3   single    0.970  0.020  1.090
 AB1  C2   N1   single    1.458  0.020  1.458
 AB1  C2   C37  single    1.512  0.020  1.512
 AB1  C2   H4   single    0.970  0.020  1.090
 AB1  C2   H5   single    0.970  0.020  1.090
 AB1  N1   C3   single    1.371  0.020  1.371
 AB1  N1   C10  single    1.449  0.020  1.449
 AB1  C3   N2   single    1.358  0.020  1.358
 AB1  C3   O1   double    1.228  0.020  1.228
 AB1  N2   H8   single    0.860  0.020  1.020
 AB1  C4   C5   aromatic  1.393  0.020  1.393
 AB1  C4   C9   aromatic  1.393  0.020  1.393
 AB1  C4   C29  single    1.502  0.020  1.502
 AB1  C5   C6   aromatic  1.389  0.020  1.389
 AB1  C5   H30  single    0.930  0.020  1.080
 AB1  C6   C7   aromatic  1.388  0.020  1.388
 AB1  C6   H31  single    0.930  0.020  1.080
 AB1  C7   C8   aromatic  1.389  0.020  1.389
 AB1  C7   H32  single    0.930  0.020  1.080
 AB1  C8   C9   aromatic  1.388  0.020  1.388
 AB1  C8   H33  single    0.930  0.020  1.080
 AB1  C9   H34  single    0.930  0.020  1.080
 AB1  C10  C11  single    1.540  0.020  1.540
 AB1  C10  C13  single    1.546  0.020  1.546
 AB1  C10  H9   single    0.970  0.020  1.090
 AB1  C11  N3   single    1.343  0.020  1.343
 AB1  C11  O2   double    1.220  0.020  1.220
 AB1  N3   C12  single    1.448  0.020  1.448
 AB1  N3   H15  single    0.860  0.020  1.020
 AB1  C12  C22  single    1.537  0.020  1.537
 AB1  C12  C23  single    1.528  0.020  1.528
 AB1  C12  H16  single    0.970  0.020  1.090
 AB1  C13  C14  single    1.528  0.020  1.528
 AB1  C13  C15  single    1.526  0.020  1.526
 AB1  C13  H10  single    0.970  0.020  1.090
 AB1  C14  H11  single    0.970  0.020  1.090
 AB1  C14  H12  single    0.970  0.020  1.090
 AB1  C14  H47  single    0.970  0.020  1.090
 AB1  C15  H13  single    0.970  0.020  1.090
 AB1  C15  H14  single    0.970  0.020  1.090
 AB1  C15  H48  single    0.970  0.020  1.090
 AB1  C16  C17  aromatic  1.388  0.020  1.388
 AB1  C16  C21  aromatic  1.389  0.020  1.389
 AB1  C16  H20  single    0.930  0.020  1.080
 AB1  C17  C18  aromatic  1.390  0.020  1.390
 AB1  C17  H21  single    0.930  0.020  1.080
 AB1  C18  C19  aromatic  1.387  0.020  1.387
 AB1  C18  H22  single    0.930  0.020  1.080
 AB1  C19  C20  aromatic  1.394  0.020  1.394
 AB1  C19  H23  single    0.930  0.020  1.080
 AB1  C20  C21  aromatic  1.392  0.020  1.392
 AB1  C20  C22  single    1.503  0.020  1.503
 AB1  C21  H19  single    0.930  0.020  1.080
 AB1  C22  H17  single    0.970  0.020  1.090
 AB1  C22  H18  single    0.970  0.020  1.090
 AB1  C23  C24  single    1.526  0.020  1.526
 AB1  C23  H24  single    0.970  0.020  1.090
 AB1  C23  H25  single    0.970  0.020  1.090
 AB1  C24  C25  single    1.534  0.020  1.534
 AB1  C24  O4   single    1.412  0.020  1.412
 AB1  C24  H26  single    0.970  0.020  1.090
 AB1  C25  N4   single    1.448  0.020  1.448
 AB1  C25  C29  single    1.535  0.020  1.535
 AB1  C25  H27  single    0.970  0.020  1.090
 AB1  N4   C26  single    1.347  0.020  1.347
 AB1  N4   H35  single    0.860  0.020  1.020
 AB1  C26  C27  single    1.520  0.020  1.520
 AB1  C26  O5   double    1.216  0.020  1.216
 AB1  C27  O3   single    1.405  0.020  1.405
 AB1  C27  H36  single    0.970  0.020  1.090
 AB1  C27  H37  single    0.970  0.020  1.090
 AB1  O3   C28  single    1.369  0.020  1.369
 AB1  C28  C30  aromatic  1.396  0.020  1.396
 AB1  C28  C34  aromatic  1.395  0.020  1.395
 AB1  O4   H1   single    0.850  0.020  0.980
 AB1  C29  H28  single    0.970  0.020  1.090
 AB1  C29  H29  single    0.970  0.020  1.090
 AB1  C30  C31  aromatic  1.393  0.020  1.393
 AB1  C30  C36  single    1.501  0.020  1.501
 AB1  C31  C32  aromatic  1.387  0.020  1.387
 AB1  C31  H41  single    0.930  0.020  1.080
 AB1  C32  C33  aromatic  1.387  0.020  1.387
 AB1  C32  H42  single    0.930  0.020  1.080
 AB1  C33  C34  aromatic  1.392  0.020  1.392
 AB1  C33  H43  single    0.930  0.020  1.080
 AB1  C34  C35  single    1.501  0.020  1.501
 AB1  C35  H44  single    0.970  0.020  1.090
 AB1  C35  H45  single    0.970  0.020  1.090
 AB1  C35  H46  single    0.970  0.020  1.090
 AB1  C36  H38  single    0.970  0.020  1.090
 AB1  C36  H39  single    0.970  0.020  1.090
 AB1  C36  H40  single    0.970  0.020  1.090
 AB1  C37  H6   single    0.970  0.020  1.090
 AB1  C37  H7   single    0.970  0.020  1.090

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
 AB1  H3   C1   H2   107.13  3.000
 AB1  H3   C1   C37  110.00  3.000
 AB1  H2   C1   C37  111.05  3.000
 AB1  H3   C1   N2   111.15  3.000
 AB1  H2   C1   N2   108.68  3.000
 AB1  C37  C1   N2   108.83  3.000
 AB1  H5   C2   H4   106.58  3.000
 AB1  H5   C2   C37  109.97  3.000
 AB1  H4   C2   C37  109.88  3.000
 AB1  H5   C2   N1   111.25  3.000
 AB1  H4   C2   N1   108.02  3.000
 AB1  C37  C2   N1   111.02  3.000
 AB1  C10  N1   C3   120.46  3.000
 AB1  C10  N1   C2   113.86  3.000
 AB1  C3   N1   C2   120.28  3.000
 AB1  O1   C3   N2   120.06  3.000
 AB1  O1   C3   N1   122.99  3.000
 AB1  N2   C3   N1   116.86  3.000
 AB1  H8   N2   C3   114.48  3.000
 AB1  H8   N2   C1   117.94  3.000
 AB1  C3   N2   C1   127.27  3.000
 AB1  C29  C4   C9   120.59  3.000
 AB1  C29  C4   C5   120.99  3.000
 AB1  C9   C4   C5   118.37  3.000
 AB1  H30  C5   C6   119.39  3.000
 AB1  H30  C5   C4   119.67  3.000
 AB1  C6   C5   C4   120.94  3.000
 AB1  H31  C6   C7   120.01  3.000
 AB1  H31  C6   C5   119.89  3.000
 AB1  C7   C6   C5   120.10  3.000
 AB1  H32  C7   C8   120.25  3.000
 AB1  H32  C7   C6   120.23  3.000
 AB1  C8   C7   C6   119.52  3.000
 AB1  H33  C8   C9   119.81  3.000
 AB1  H33  C8   C7   120.08  3.000
 AB1  C9   C8   C7   120.12  3.000
 AB1  H34  C9   C8   119.57  3.000
 AB1  H34  C9   C4   119.47  3.000
 AB1  C8   C9   C4   120.96  3.000
 AB1  H9   C10  C13  104.67  3.000
 AB1  H9   C10  C11  106.96  3.000
 AB1  C13  C10  C11  114.75  3.000
 AB1  H9   C10  N1   104.33  3.000
 AB1  C13  C10  N1   116.40  3.000
 AB1  C11  C10  N1   108.71  3.000
 AB1  O2   C11  N3   123.40  3.000
 AB1  O2   C11  C10  121.53  3.000
 AB1  N3   C11  C10  115.00  3.000
 AB1  H15  N3   C12  116.75  3.000
 AB1  H15  N3   C11  117.81  3.000
 AB1  C12  N3   C11  124.34  3.000
 AB1  H16  C12  C23  108.75  3.000
 AB1  H16  C12  C22  108.10  3.000
 AB1  C23  C12  C22  111.04  3.000
 AB1  H16  C12  N3   106.71  3.000
 AB1  C23  C12  N3   112.97  3.000
 AB1  C22  C12  N3   109.08  3.000
 AB1  H10  C13  C15  108.96  3.000
 AB1  H10  C13  C14  108.22  3.000
 AB1  C15  C13  C14  108.93  3.000
 AB1  H10  C13  C10  109.60  3.000
 AB1  C15  C13  C10  110.29  3.000
 AB1  C14  C13  C10  110.78  3.000
 AB1  H47  C14  H12  107.93  3.000
 AB1  H47  C14  H11  107.42  3.000
 AB1  H12  C14  H11  106.92  3.000
 AB1  H47  C14  C13  111.58  3.000
 AB1  H12  C14  C13  112.86  3.000
 AB1  H11  C14  C13  109.88  3.000
 AB1  H48  C15  H14  107.40  3.000
 AB1  H48  C15  H13  107.98  3.000
 AB1  H14  C15  H13  107.61  3.000
 AB1  H48  C15  C13  111.07  3.000
 AB1  H14  C15  C13  109.98  3.000
 AB1  H13  C15  C13  112.59  3.000
 AB1  H20  C16  C21  119.84  3.000
 AB1  H20  C16  C17  120.06  3.000
 AB1  C21  C16  C17  120.10  3.000
 AB1  H21  C17  C18  120.24  3.000
 AB1  H21  C17  C16  120.25  3.000
 AB1  C18  C17  C16  119.51  3.000
 AB1  H22  C18  C19  119.87  3.000
 AB1  H22  C18  C17  120.00  3.000
 AB1  C19  C18  C17  120.13  3.000
 AB1  H23  C19  C20  119.50  3.000
 AB1  H23  C19  C18  119.58  3.000
 AB1  C20  C19  C18  120.92  3.000
 AB1  C22  C20  C21  121.21  3.000
 AB1  C22  C20  C19  120.39  3.000
 AB1  C21  C20  C19  118.38  3.000
 AB1  H19  C21  C20  119.47  3.000
 AB1  H19  C21  C16  119.57  3.000
 AB1  C20  C21  C16  120.95  3.000
 AB1  H18  C22  H17  106.61  3.000
 AB1  H18  C22  C20  110.36  3.000
 AB1  H17  C22  C20  110.08  3.000
 AB1  H18  C22  C12  108.07  3.000
 AB1  H17  C22  C12  109.43  3.000
 AB1  C20  C22  C12  112.12  3.000
 AB1  H25  C23  H24  105.78  3.000
 AB1  H25  C23  C24  110.33  3.000
 AB1  H24  C23  C24  108.10  3.000
 AB1  H25  C23  C12  109.79  3.000
 AB1  H24  C23  C12  107.83  3.000
 AB1  C24  C23  C12  114.59  3.000
 AB1  H26  C24  O4   105.64  3.000
 AB1  H26  C24  C25  106.36  3.000
 AB1  O4   C24  C25  111.54  3.000
 AB1  H26  C24  C23  108.23  3.000
 AB1  O4   C24  C23  113.10  3.000
 AB1  C25  C24  C23  111.51  3.000
 AB1  H27  C25  C29  108.49  3.000
 AB1  H27  C25  N4   107.04  3.000
 AB1  C29  C25  N4   109.81  3.000
 AB1  H27  C25  C24  107.40  3.000
 AB1  C29  C25  C24  112.09  3.000
 AB1  N4   C25  C24  111.80  3.000
 AB1  H35  N4   C26  117.51  3.000
 AB1  H35  N4   C25  116.90  3.000
 AB1  C26  N4   C25  123.69  3.000
 AB1  O5   C26  C27  122.52  3.000
 AB1  O5   C26  N4   124.45  3.000
 AB1  C27  C26  N4   113.02  3.000
 AB1  H37  C27  H36  106.63  3.000
 AB1  H37  C27  O3   111.83  3.000
 AB1  H36  C27  O3   110.99  3.000
 AB1  H37  C27  C26  107.78  3.000
 AB1  H36  C27  C26  110.11  3.000
 AB1  O3   C27  C26  109.42  3.000
 AB1  C28  O3   C27  115.59  3.000
 AB1  C34  C28  C30  122.22  3.000
 AB1  C34  C28  O3   118.87  3.000
 AB1  C30  C28  O3   118.88  3.000
 AB1  H1   O4   C24  108.95  3.000
 AB1  H29  C29  H28  106.83  3.000
 AB1  H29  C29  C25  108.42  3.000
 AB1  H28  C29  C25  109.35  3.000
 AB1  H29  C29  C4   110.38  3.000
 AB1  H28  C29  C4   110.31  3.000
 AB1  C25  C29  C4   111.43  3.000
 AB1  C36  C30  C31  120.92  3.000
 AB1  C36  C30  C28  121.18  3.000
 AB1  C31  C30  C28  117.90  3.000
 AB1  H41  C31  C32  119.89  3.000
 AB1  H41  C31  C30  119.08  3.000
 AB1  C32  C31  C30  121.02  3.000
 AB1  H42  C32  C33  120.06  3.000
 AB1  H42  C32  C31  120.04  3.000
 AB1  C33  C32  C31  119.90  3.000
 AB1  H43  C33  C34  119.11  3.000
 AB1  H43  C33  C32  120.03  3.000
 AB1  C34  C33  C32  120.86  3.000
 AB1  C35  C34  C33  121.09  3.000
 AB1  C35  C34  C28  120.81  3.000
 AB1  C33  C34  C28  118.10  3.000
 AB1  H46  C35  H45  107.34  3.000
 AB1  H46  C35  H44  107.92  3.000
 AB1  H45  C35  H44  107.07  3.000
 AB1  H46  C35  C34  110.65  3.000
 AB1  H45  C35  C34  111.64  3.000
 AB1  H44  C35  C34  112.01  3.000
 AB1  H40  C36  H39  106.97  3.000
 AB1  H40  C36  H38  106.70  3.000
 AB1  H39  C36  H38  108.35  3.000
 AB1  H40  C36  C30  112.11  3.000
 AB1  H39  C36  C30  110.41  3.000
 AB1  H38  C36  C30  112.06  3.000
 AB1  H7   C37  H6   107.74  3.000
 AB1  H7   C37  C2   109.62  3.000
 AB1  H6   C37  C2   109.99  3.000
 AB1  H7   C37  C1   110.22  3.000
 AB1  H6   C37  C1   110.38  3.000
 AB1  C2   C37  C1   108.89  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
 AB1  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 AB1  CONST_02  C7   C8   C9   C4      0.00   0.0  0
 AB1  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 AB1  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 AB1  CONST_05  C9   C4   C5   C6      0.00   0.0  0
 AB1  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 AB1  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 AB1  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 AB1  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 AB1  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 AB1  CONST_11  C21  C16  C17  C18     0.00   0.0  0
 AB1  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 AB1  CONST_13  C32  C31  C30  C28     0.00   0.0  0
 AB1  CONST_14  C32  C33  C34  C28     0.00   0.0  0
 AB1  CONST_15  C33  C34  C28  C30     0.00   0.0  0
 AB1  CONST_16  C33  C32  C31  C30     0.00   0.0  0
 AB1  CONST_17  C34  C28  C30  C31     0.00   0.0  0
 AB1  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 AB1  CONST_19  N1   C3   N2   C1      0.00   0.0  0
 AB1  CONST_20  N2   C3   N1   C2      0.00   0.0  0
 AB1  CONST_21  C29  C4   C5   C6    180.00   0.0  0
 AB1  CONST_22  C29  C4   C9   C8    180.00   0.0  0
 AB1  CONST_23  C22  C20  C21  C16   180.00   0.0  0
 AB1  CONST_24  C22  C20  C19  C18   180.00   0.0  0
 AB1  CONST_25  C31  C30  C28  O3    180.00   0.0  0
 AB1  CONST_26  C33  C34  C28  O3    180.00   0.0  0
 AB1  CONST_27  C35  C34  C28  C30   180.00   0.0  0
 AB1  CONST_28  C36  C30  C31  C32   180.00   0.0  0
 AB1  CONST_29  C35  C34  C33  C32   180.00   0.0  0
 AB1  CONST_30  C36  C30  C28  C34   180.00   0.0  0
 AB1  CONST_31  O1   C3   N2   C1    180.00   0.0  0
 AB1  CONST_32  O1   C3   N1   C2    180.00   0.0  0
 AB1  CONST_33  C10  N1   C3   N2    180.00   0.0  0
 AB1  CONST_34  H31  C6   C5   C4    180.00   0.0  0
 AB1  CONST_35  H33  C8   C9   C4    180.00   0.0  0
 AB1  CONST_36  H34  C9   C4   C5    180.00   0.0  0
 AB1  CONST_37  H32  C7   C6   C5    180.00   0.0  0
 AB1  CONST_38  H30  C5   C6   C7    180.00   0.0  0
 AB1  CONST_39  H22  C18  C17  C16   180.00   0.0  0
 AB1  CONST_40  H19  C21  C16  C17   180.00   0.0  0
 AB1  CONST_41  H23  C19  C18  C17   180.00   0.0  0
 AB1  CONST_42  H20  C16  C17  C18   180.00   0.0  0
 AB1  CONST_43  H21  C17  C18  C19   180.00   0.0  0
 AB1  CONST_44  H41  C31  C30  C28   180.00   0.0  0
 AB1  CONST_45  H43  C33  C34  C28   180.00   0.0  0
 AB1  CONST_46  H42  C32  C31  C30   180.00   0.0  0
 AB1  CONST_47  H8   N2   C3   N1    180.00   0.0  0
 AB1  CONST_49  C12  N3   C11  C10   180.00   0.0  0
 AB1  CONST_50  O2   C11  N3   C12     0.00   0.0  0
 AB1  CONST_51  C27  C26  N4   C25   180.00   0.0  0
 AB1  CONST_52  O5   C26  N4   C25     0.00   0.0  0
 AB1  CONST_53  H15  N3   C11  C10     0.00   0.0  0
 AB1  CONST_54  H35  N4   C26  C27     0.00   0.0  0
 AB1  Var_01    N1   C2   C37  C1    -57.25  30.0  1
 AB1  Var_02    N2   C1   C37  C2     49.62  30.0  1
 AB1  Var_03    C37  C2   N1   C3     39.09  30.0  1
 AB1  Var_04    C37  C1   N2   C3    -26.51  30.0  1
 AB1  Var_05    C25  C29  C4   C5     95.89  30.0  2
 AB1  Var_06    C19  C20  C22  C12   -73.99  30.0  2
 AB1  Var_07    C30  C28  O3   C27    88.08  30.0  2
 AB1  Var_08    H38  C36  C30  C28    46.13  30.0  2
 AB1  Var_09    H44  C35  C34  C28   -52.38  30.0  2
 AB1  Var_10    H36  C27  O3   C28    92.47  30.0  2
 AB1  Var_11    O3   C27  C26  N4   -167.83  30.0  3
 AB1  Var_12    H11  C14  C13  C10   176.65  30.0  3
 AB1  Var_13    H13  C15  C13  C10    65.72  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
 AB1  chir_01  C10  N1  C11  C13  positiv
 AB1  chir_02  C12  N3  C22  C23  negativ
 AB1  chir_03  C24  O4  C25  C23  positiv
 AB1  chir_04  C25  N4  C29  C24  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
 AB1  plan-1  C4   0.020
 AB1  plan-1  C5   0.020
 AB1  plan-1  C6   0.020
 AB1  plan-1  C7   0.020
 AB1  plan-1  C8   0.020
 AB1  plan-1  C9   0.020
 AB1  plan-1  C29  0.020
 AB1  plan-1  H30  0.020
 AB1  plan-1  H31  0.020
 AB1  plan-1  H32  0.020
 AB1  plan-1  H33  0.020
 AB1  plan-1  H34  0.020
 AB1  plan-2  C16  0.020
 AB1  plan-2  C17  0.020
 AB1  plan-2  C18  0.020
 AB1  plan-2  C19  0.020
 AB1  plan-2  C20  0.020
 AB1  plan-2  C21  0.020
 AB1  plan-2  C22  0.020
 AB1  plan-2  H20  0.020
 AB1  plan-2  H21  0.020
 AB1  plan-2  H22  0.020
 AB1  plan-2  H23  0.020
 AB1  plan-2  H19  0.020
 AB1  plan-3  O3   0.020
 AB1  plan-3  C28  0.020
 AB1  plan-3  C30  0.020
 AB1  plan-3  C31  0.020
 AB1  plan-3  C32  0.020
 AB1  plan-3  C33  0.020
 AB1  plan-3  C34  0.020
 AB1  plan-3  C35  0.020
 AB1  plan-3  C36  0.020
 AB1  plan-3  H41  0.020
 AB1  plan-3  H42  0.020
 AB1  plan-3  H43  0.020
 AB1  plan-4  C25  0.020
 AB1  plan-4  N4   0.020
 AB1  plan-4  C26  0.020
 AB1  plan-4  C27  0.020
 AB1  plan-4  O5   0.020
 AB1  plan-4  H35  0.020
 AB1  plan-5  C10  0.020
 AB1  plan-5  C11  0.020
 AB1  plan-5  N3   0.020
 AB1  plan-5  C12  0.020
 AB1  plan-5  O2   0.020
 AB1  plan-5  H15  0.020
 AB1  plan-6  C1   0.020
 AB1  plan-6  C2   0.020
 AB1  plan-6  N1   0.020
 AB1  plan-6  C3   0.020
 AB1  plan-6  N2   0.020
 AB1  plan-6  O1   0.020
 AB1  plan-6  C10  0.020
 AB1  plan-6  H8   0.020

