# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 13:42:23 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@@H](CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc2csc(n2)C(C)C)C(C)C)NC(=O)OCc3scnc3
#
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
 7AW  7AW  N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5S)-1-phenyl-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}octan-2-yl]-L-valinamide  ligand  93  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 PERFECT
;

data_comp_7AW
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
 7AW  O38  O  O     0  -0.519   6.1533  -0.8736  -1.9135
 7AW  C37  C  C     0   0.762   5.8701  -0.5106  -0.7895
 7AW  O39  O  O2    0  -0.486   6.2751   0.6627  -0.2720
 7AW  C40  C  CH2   0  -0.216   7.0672   1.4937  -1.1162
 7AW  C41  C  CR5   0  -0.250   7.3019   2.7680  -0.3911
 7AW  S45  S  S2    0   0.231   6.0198   3.7916   0.1275
 7AW  C44  C  CR15  0  -0.211   7.1799   4.8952   0.7485
 7AW  N43  N  N     0  -0.355   8.4132   4.5423   0.5846
 7AW  C42  C  CR15  0  -0.032   8.4886   3.3399  -0.0553
 7AW  N36  N  NH1   0  -0.652   5.1351  -1.1896   0.1023
 7AW  C04  C  CH1   0  -0.106   4.5378  -2.4873  -0.1509
 7AW  C03  C  CH2   0  -0.400   5.0682  -3.5302   0.8314
 7AW  C02  C  CH2   0  -0.422   6.5733  -3.7504   0.7565
 7AW  C01  C  CH3   0  -0.662   7.0441  -4.8520   1.6964
 7AW  C05  C  CH2   0  -0.406   3.0129  -2.4019  -0.0995
 7AW  C06  C  CH2   0  -0.432   2.4223  -1.4273  -1.1092
 7AW  C07  C  CH1   0  -0.082   0.8991  -1.4635  -1.1490
 7AW  C08  C  CH2   0  -0.507   0.3390  -0.5526  -2.2591
 7AW  C09  C  CR6   0   0.134  -1.1607  -0.5052  -2.2236
 7AW  C14  C  CR16  0  -0.314  -1.8163   0.4525  -1.4529
 7AW  C13  C  CR16  0  -0.237  -3.1939   0.4216  -1.2925
 7AW  C12  C  CR16  0  -0.269  -3.9429  -0.5655  -1.9184
 7AW  C11  C  CR16  0  -0.245  -3.3055  -1.5088  -2.7146
 7AW  C10  C  CR16  0  -0.293  -1.9254  -1.4788  -2.8608
 7AW  N15  N  NH1   0  -0.630   0.3454  -1.0843   0.1358
 7AW  C16  C  C     0   0.585  -0.7622  -1.6364   0.6590
 7AW  O17  O  O     0  -0.483  -1.2803  -2.6582   0.2343
 7AW  C18  C  CH1   0  -0.193  -1.3195  -0.9171   1.8866
 7AW  C33  C  CH1   0  -0.219  -0.4964  -1.2748   3.1435
 7AW  C35  C  CH3   0  -0.652  -0.9722  -0.4734   4.3492
 7AW  C34  C  CH3   0  -0.666  -0.5161  -2.7686   3.4488
 7AW  N19  N  NH1   0  -0.691  -2.7129  -1.2621   1.9999
 7AW  C20  C  C     0   0.761  -3.6874  -0.3210   2.1446
 7AW  O21  O  O     0  -0.548  -3.4396   0.8385   2.4616
 7AW  N22  N  NT    0  -0.479  -4.9609  -0.7766   1.9580
 7AW  C23  C  CH3   0  -0.570  -5.2401  -2.1067   1.4620
 7AW  C24  C  CH2   0  -0.405  -6.0859   0.1183   2.1425
 7AW  C25  C  CR5   0   0.343  -6.6463   0.6241   0.8474
 7AW  N32  N  N     0  -0.392  -6.0073   1.6275   0.1674
 7AW  C28  C  CR5   0   0.106  -6.6011   1.9213  -0.9425
 7AW  C29  C  CH1   0  -0.346  -6.1673   3.0010  -1.8849
 7AW  C31  C  CH3   0  -0.656  -5.9601   2.4724  -3.3032
 7AW  C30  C  CH3   0  -0.646  -7.1573   4.1670  -1.8675
 7AW  S27  S  S2    0   0.203  -8.0201   0.9680  -1.2453
 7AW  C26  C  CR15  0  -0.547  -7.7621   0.1469   0.2376
 7AW  H1   H  HCH2  0   0.259   8.0299   1.0279  -1.3388
 7AW  H2   H  HCH2  0   0.261   6.5553   1.6756  -2.0638
 7AW  H3   H  HCR5  0   0.306   6.8694   5.8057   1.2423
 7AW  H4   H  HCR5  0   0.280   9.4544   2.9014  -0.2665
 7AW  H5   H  HNH1  0   0.394   4.9681  -0.7686   1.0041
 7AW  H6   H  HCH1  0   0.246   4.8335  -2.7803  -1.1607
 7AW  H7   H  HCH2  0   0.215   4.7856  -3.2434   1.8511
 7AW  H8   H  HCH2  0   0.224   4.5533  -4.4742   0.6277
 7AW  H9   H  HCH2  0   0.214   6.8527  -4.0011  -0.2714
 7AW  H10  H  HCH2  0   0.217   7.0946  -2.8201   0.9967
 7AW  H11  H  HCH3  0   0.217   6.5872  -5.8103   1.4427
 7AW  H12  H  HCH3  0   0.228   8.1262  -4.9797   1.6501
 7AW  H13  H  HCH3  0   0.217   6.7815  -4.6270   2.7318
 7AW  H14  H  HCH2  0   0.229   2.6144  -3.4034  -0.2886
 7AW  H15  H  HCH2  0   0.225   2.6969  -2.1315   0.9134
 7AW  H16  H  HCH2  0   0.227   2.7546  -0.4068  -0.8923
 7AW  H17  H  HCH2  0   0.235   2.7937  -1.6659  -2.1104
 7AW  H18  H  HCH1  0   0.254   0.5769  -2.4872  -1.3459
 7AW  H19  H  HCH2  0   0.241   0.7503   0.4530  -2.1308
 7AW  H20  H  HCH2  0   0.251   0.6974  -0.9241  -3.2220
 7AW  H21  H  HCR6  0   0.241  -1.2408   1.2277  -0.9595
 7AW  H22  H  HCR6  0   0.262  -3.6887   1.1601  -0.6751
 7AW  H23  H  HCR6  0   0.239  -5.0184  -0.5941  -1.7893
 7AW  H24  H  HCR6  0   0.247  -3.8835  -2.2763  -3.2138
 7AW  H25  H  HCR6  0   0.239  -1.4340  -2.2332  -3.4656
 7AW  H26  H  HNH1  0   0.393   0.6406  -0.1939   0.5093
 7AW  H27  H  HCH1  0   0.268  -1.2389   0.1615   1.7302
 7AW  H28  H  HCH1  0   0.226   0.5381  -0.9816   2.9323
 7AW  H29  H  HCH3  0   0.226  -0.3333  -0.6751   5.2105
 7AW  H30  H  HCH3  0   0.226  -0.9473   0.5996   4.1571
 7AW  H31  H  HCH3  0   0.221  -1.9931  -0.7424   4.6250
 7AW  H32  H  HCH3  0   0.231  -0.0911  -3.3679   2.6434
 7AW  H33  H  HCH3  0   0.231   0.0640  -2.9777   4.3484
 7AW  H34  H  HCH3  0   0.220  -1.5350  -3.1181   3.6273
 7AW  H35  H  HNH1  0   0.401  -2.9453  -2.1506   1.5845
 7AW  H36  H  HCH3  0   0.249  -4.8985  -2.8830   2.1513
 7AW  H37  H  HCH3  0   0.268  -6.3147  -2.2295   1.3537
 7AW  H38  H  HCH3  0   0.245  -4.7963  -2.2877   0.4796
 7AW  H39  H  HCH2  0   0.265  -6.8660  -0.4120   2.6920
 7AW  H40  H  HCH2  0   0.273  -5.7710   0.9579   2.7586
 7AW  H41  H  HCH1  0   0.264  -5.2067   3.3539  -1.5012
 7AW  H42  H  HCH3  0   0.223  -6.8950   2.1140  -3.7388
 7AW  H43  H  HCH3  0   0.243  -5.5841   3.2686  -3.9463
 7AW  H44  H  HCH3  0   0.244  -5.2410   1.6537  -3.3238
 7AW  H45  H  HCH3  0   0.241  -7.3111   4.5460  -0.8570
 7AW  H46  H  HCH3  0   0.241  -6.7832   4.9874  -2.4807
 7AW  H47  H  HCH3  0   0.224  -8.1271   3.8674  -2.2688
 7AW  H48  H  HCR5  0   0.302  -8.4287  -0.6294   0.5801

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
 7AW  C24  C25  single    1.499  0.020  1.499
 7AW  C24  N22  single    1.449  0.020  1.449
 7AW  C25  C26  aromatic  1.358  0.020  1.358
 7AW  C25  N32  aromatic  1.370  0.020  1.370
 7AW  C31  C29  single    1.528  0.020  1.528
 7AW  C26  S27  aromatic  1.715  0.020  1.715
 7AW  N32  C28  aromatic  1.293  0.020  1.293
 7AW  N22  C20  single    1.365  0.020  1.365
 7AW  N22  C23  single    1.447  0.020  1.447
 7AW  O21  C20  double    1.227  0.020  1.227
 7AW  C28  S27  aromatic  1.736  0.020  1.736
 7AW  C28  C29  single    1.497  0.020  1.497
 7AW  C20  N19  single    1.362  0.020  1.362
 7AW  C29  C30  single    1.530  0.020  1.530
 7AW  N19  C18  single    1.440  0.020  1.440
 7AW  C11  C12  aromatic  1.389  0.020  1.389
 7AW  C11  C10  aromatic  1.388  0.020  1.388
 7AW  C44  N43  aromatic  1.293  0.020  1.293
 7AW  C44  S45  aromatic  1.717  0.020  1.717
 7AW  C12  C13  aromatic  1.388  0.020  1.388
 7AW  C10  C09  aromatic  1.392  0.020  1.392
 7AW  C34  C33  single    1.525  0.020  1.525
 7AW  N43  C42  aromatic  1.364  0.020  1.364
 7AW  C18  C33  single    1.545  0.020  1.545
 7AW  C18  C16  single    1.528  0.020  1.528
 7AW  O17  C16  double    1.222  0.020  1.222
 7AW  S45  C41  aromatic  1.721  0.020  1.721
 7AW  C33  C35  single    1.524  0.020  1.524
 7AW  C13  C14  aromatic  1.387  0.020  1.387
 7AW  C09  C14  aromatic  1.393  0.020  1.393
 7AW  C09  C08  single    1.501  0.020  1.501
 7AW  C16  N15  single    1.344  0.020  1.344
 7AW  C42  C41  aromatic  1.359  0.020  1.359
 7AW  C08  C07  single    1.541  0.020  1.541
 7AW  C41  C40  single    1.485  0.020  1.485
 7AW  N15  C07  single    1.450  0.020  1.450
 7AW  C07  C06  single    1.524  0.020  1.524
 7AW  O39  C40  single    1.425  0.020  1.425
 7AW  O39  C37  single    1.345  0.020  1.345
 7AW  C06  C05  single    1.523  0.020  1.523
 7AW  N36  C37  single    1.340  0.020  1.340
 7AW  N36  C04  single    1.451  0.020  1.451
 7AW  C37  O38  double    1.215  0.020  1.215
 7AW  C04  C05  single    1.528  0.020  1.528
 7AW  C04  C03  single    1.528  0.020  1.528
 7AW  C02  C03  single    1.523  0.020  1.523
 7AW  C02  C01  single    1.523  0.020  1.523
 7AW  C40  H1   single    0.970  0.020  1.090
 7AW  C40  H2   single    0.970  0.020  1.090
 7AW  C44  H3   single    0.930  0.020  1.080
 7AW  C42  H4   single    0.930  0.020  1.080
 7AW  N36  H5   single    0.860  0.020  1.020
 7AW  C04  H6   single    0.970  0.020  1.090
 7AW  C03  H7   single    0.970  0.020  1.090
 7AW  C03  H8   single    0.970  0.020  1.090
 7AW  C02  H9   single    0.970  0.020  1.090
 7AW  C02  H10  single    0.970  0.020  1.090
 7AW  C01  H11  single    0.970  0.020  1.090
 7AW  C01  H12  single    0.970  0.020  1.090
 7AW  C01  H13  single    0.970  0.020  1.090
 7AW  C05  H14  single    0.970  0.020  1.090
 7AW  C05  H15  single    0.970  0.020  1.090
 7AW  C06  H16  single    0.970  0.020  1.090
 7AW  C06  H17  single    0.970  0.020  1.090
 7AW  C07  H18  single    0.970  0.020  1.090
 7AW  C08  H19  single    0.970  0.020  1.090
 7AW  C08  H20  single    0.970  0.020  1.090
 7AW  C14  H21  single    0.930  0.020  1.080
 7AW  C13  H22  single    0.930  0.020  1.080
 7AW  C12  H23  single    0.930  0.020  1.080
 7AW  C11  H24  single    0.930  0.020  1.080
 7AW  C10  H25  single    0.930  0.020  1.080
 7AW  N15  H26  single    0.860  0.020  1.020
 7AW  C18  H27  single    0.970  0.020  1.090
 7AW  C33  H28  single    0.970  0.020  1.090
 7AW  C35  H29  single    0.970  0.020  1.090
 7AW  C35  H30  single    0.970  0.020  1.090
 7AW  C35  H31  single    0.970  0.020  1.090
 7AW  C34  H32  single    0.970  0.020  1.090
 7AW  C34  H33  single    0.970  0.020  1.090
 7AW  C34  H34  single    0.970  0.020  1.090
 7AW  N19  H35  single    0.890  0.020  1.040
 7AW  C23  H36  single    0.970  0.020  1.090
 7AW  C23  H37  single    0.970  0.020  1.090
 7AW  C23  H38  single    0.970  0.020  1.090
 7AW  C24  H39  single    0.970  0.020  1.090
 7AW  C24  H40  single    0.970  0.020  1.090
 7AW  C29  H41  single    0.970  0.020  1.090
 7AW  C31  H42  single    0.970  0.020  1.090
 7AW  C31  H43  single    0.970  0.020  1.090
 7AW  C31  H44  single    0.970  0.020  1.090
 7AW  C30  H45  single    0.970  0.020  1.090
 7AW  C30  H46  single    0.970  0.020  1.090
 7AW  C30  H47  single    0.970  0.020  1.090
 7AW  C26  H48  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
 7AW  N36  C37  O39  110.55  3.000
 7AW  N36  C37  O38  126.31  3.000
 7AW  O39  C37  O38  123.13  3.000
 7AW  C40  O39  C37  116.63  3.000
 7AW  H2   C40  H1   107.90  3.000
 7AW  H2   C40  C41  110.78  3.000
 7AW  H1   C40  C41  109.03  3.000
 7AW  H2   C40  O39  110.52  3.000
 7AW  H1   C40  O39  111.22  3.000
 7AW  C41  C40  O39  107.40  3.000
 7AW  C42  C41  S45  109.01  3.000
 7AW  C42  C41  C40  128.29  3.000
 7AW  S45  C41  C40  122.68  3.000
 7AW  C44  S45  C41   89.31  3.000
 7AW  H3   C44  N43  124.16  3.000
 7AW  H3   C44  S45  120.81  3.000
 7AW  N43  C44  S45  115.02  3.000
 7AW  C42  N43  C44  110.65  3.000
 7AW  H4   C42  N43  119.89  3.000
 7AW  H4   C42  C41  124.10  3.000
 7AW  N43  C42  C41  116.00  3.000
 7AW  H5   N36  C04  117.45  3.000
 7AW  H5   N36  C37  118.29  3.000
 7AW  C04  N36  C37  124.25  3.000
 7AW  H6   C04  C05  108.43  3.000
 7AW  H6   C04  C03  108.51  3.000
 7AW  C05  C04  C03  111.29  3.000
 7AW  H6   C04  N36  106.85  3.000
 7AW  C03  C04  N36  110.82  3.000
 7AW  C05  C04  N36  110.79  3.000
 7AW  H8   C03  H7   106.11  3.000
 7AW  H8   C03  C02  109.33  3.000
 7AW  H7   C03  C02  109.77  3.000
 7AW  H8   C03  C04  107.81  3.000
 7AW  H7   C03  C04  109.27  3.000
 7AW  C02  C03  C04  114.22  3.000
 7AW  H10  C02  H9   106.24  3.000
 7AW  H10  C02  C01  109.43  3.000
 7AW  H9   C02  C01  109.58  3.000
 7AW  H10  C02  C03  109.72  3.000
 7AW  H9   C02  C03  109.37  3.000
 7AW  C01  C02  C03  112.32  3.000
 7AW  H13  C01  H12  107.64  3.000
 7AW  H13  C01  H11  107.50  3.000
 7AW  H12  C01  H11  107.62  3.000
 7AW  H13  C01  C02  111.22  3.000
 7AW  H12  C01  C02  111.42  3.000
 7AW  H11  C01  C02  111.24  3.000
 7AW  H15  C05  H14  106.31  3.000
 7AW  H15  C05  C06  110.09  3.000
 7AW  H14  C05  C06  109.27  3.000
 7AW  H15  C05  C04  109.44  3.000
 7AW  H14  C05  C04  107.84  3.000
 7AW  C06  C05  C04  113.61  3.000
 7AW  H17  C06  H16  106.35  3.000
 7AW  H17  C06  C07  108.07  3.000
 7AW  H16  C06  C07  109.31  3.000
 7AW  H17  C06  C05  109.61  3.000
 7AW  H16  C06  C05  110.33  3.000
 7AW  C07  C06  C05  112.94  3.000
 7AW  H18  C07  N15  107.01  3.000
 7AW  H18  C07  C08  108.49  3.000
 7AW  N15  C07  C08  110.18  3.000
 7AW  H18  C07  C06  108.79  3.000
 7AW  N15  C07  C06  110.64  3.000
 7AW  C08  C07  C06  111.59  3.000
 7AW  H20  C08  H19  107.02  3.000
 7AW  H20  C08  C09  111.06  3.000
 7AW  H19  C08  C09  110.11  3.000
 7AW  H20  C08  C07  108.34  3.000
 7AW  H19  C08  C07  108.79  3.000
 7AW  C09  C08  C07  111.39  3.000
 7AW  C10  C09  C14  118.39  3.000
 7AW  C14  C09  C08  120.33  3.000
 7AW  C10  C09  C08  121.06  3.000
 7AW  H21  C14  C13  119.37  3.000
 7AW  H21  C14  C09  119.57  3.000
 7AW  C13  C14  C09  121.06  3.000
 7AW  H22  C13  C12  119.72  3.000
 7AW  H22  C13  C14  120.31  3.000
 7AW  C12  C13  C14  119.97  3.000
 7AW  H23  C12  C11  120.38  3.000
 7AW  H23  C12  C13  120.04  3.000
 7AW  C11  C12  C13  119.58  3.000
 7AW  H24  C11  C10  119.83  3.000
 7AW  H24  C11  C12  120.04  3.000
 7AW  C10  C11  C12  120.12  3.000
 7AW  H25  C10  C11  119.62  3.000
 7AW  H25  C10  C09  119.52  3.000
 7AW  C11  C10  C09  120.86  3.000
 7AW  H26  N15  C16  117.35  3.000
 7AW  H26  N15  C07  116.54  3.000
 7AW  C16  N15  C07  123.54  3.000
 7AW  C18  C16  O17  121.22  3.000
 7AW  O17  C16  N15  123.90  3.000
 7AW  C18  C16  N15  114.84  3.000
 7AW  H27  C18  N19  108.61  3.000
 7AW  H27  C18  C33  107.80  3.000
 7AW  N19  C18  C33  113.34  3.000
 7AW  H27  C18  C16  108.83  3.000
 7AW  C33  C18  C16  110.51  3.000
 7AW  N19  C18  C16  107.66  3.000
 7AW  H28  C33  C34  108.24  3.000
 7AW  H28  C33  C35  107.85  3.000
 7AW  C34  C33  C35  110.66  3.000
 7AW  H28  C33  C18  106.51  3.000
 7AW  C35  C33  C18  110.83  3.000
 7AW  C34  C33  C18  112.52  3.000
 7AW  H31  C35  H30  107.96  3.000
 7AW  H31  C35  H29  107.62  3.000
 7AW  H30  C35  H29  107.92  3.000
 7AW  H31  C35  C33  111.25  3.000
 7AW  H30  C35  C33  111.78  3.000
 7AW  H29  C35  C33  110.15  3.000
 7AW  H34  C34  H33  107.46  3.000
 7AW  H34  C34  H32  107.97  3.000
 7AW  H33  C34  H32  107.25  3.000
 7AW  H34  C34  C33  111.00  3.000
 7AW  H33  C34  C33  110.25  3.000
 7AW  H32  C34  C33  112.68  3.000
 7AW  H35  N19  C20  119.19  3.000
 7AW  H35  N19  C18  113.70  3.000
 7AW  C20  N19  C18  122.34  3.000
 7AW  N22  C20  O21  122.60  3.000
 7AW  O21  C20  N19  122.39  3.000
 7AW  N22  C20  N19  114.97  3.000
 7AW  C24  N22  C23  117.48  3.000
 7AW  C23  N22  C20  122.25  3.000
 7AW  C24  N22  C20  120.04  3.000
 7AW  H38  C23  H37  107.05  3.000
 7AW  H38  C23  H36  108.81  3.000
 7AW  H37  C23  H36  106.95  3.000
 7AW  H38  C23  N22  112.46  3.000
 7AW  H37  C23  N22  109.20  3.000
 7AW  H36  C23  N22  112.11  3.000
 7AW  H40  C24  H39  107.26  3.000
 7AW  H40  C24  C25  109.69  3.000
 7AW  H39  C24  C25  109.37  3.000
 7AW  H40  C24  N22  108.90  3.000
 7AW  H39  C24  N22  108.60  3.000
 7AW  C25  C24  N22  112.86  3.000
 7AW  C26  C25  N32  114.68  3.000
 7AW  N32  C25  C24  120.10  3.000
 7AW  C26  C25  C24  125.20  3.000
 7AW  C28  N32  C25  112.23  3.000
 7AW  S27  C28  C29  121.53  3.000
 7AW  C29  C28  N32  124.84  3.000
 7AW  S27  C28  N32  113.61  3.000
 7AW  H41  C29  C30  108.58  3.000
 7AW  H41  C29  C31  108.57  3.000
 7AW  C30  C29  C31  111.22  3.000
 7AW  H41  C29  C28  105.46  3.000
 7AW  C30  C29  C28  110.79  3.000
 7AW  C31  C29  C28  111.97  3.000
 7AW  H44  C31  H43  108.04  3.000
 7AW  H44  C31  H42  108.10  3.000
 7AW  H43  C31  H42  107.44  3.000
 7AW  H44  C31  C29  111.53  3.000
 7AW  H43  C31  C29  109.98  3.000
 7AW  H42  C31  C29  111.59  3.000
 7AW  H47  C30  H46  107.74  3.000
 7AW  H47  C30  H45  108.11  3.000
 7AW  H46  C30  H45  107.94  3.000
 7AW  H47  C30  C29  111.20  3.000
 7AW  H46  C30  C29  110.19  3.000
 7AW  H45  C30  C29  111.52  3.000
 7AW  C26  S27  C28   89.38  3.000
 7AW  H48  C26  S27  121.74  3.000
 7AW  H48  C26  C25  128.16  3.000
 7AW  S27  C26  C25  110.10  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
 7AW  CONST_01  N43  C44  S45  C41     0.00   0.0  0
 7AW  CONST_02  C44  N43  C42  C41     0.00   0.0  0
 7AW  CONST_03  C42  N43  C44  S45     0.00   0.0  0
 7AW  CONST_04  N43  C42  C41  S45     0.00   0.0  0
 7AW  CONST_05  C42  C41  S45  C44     0.00   0.0  0
 7AW  CONST_06  C12  C11  C10  C09     0.00   0.0  0
 7AW  CONST_07  C12  C13  C14  C09     0.00   0.0  0
 7AW  CONST_08  C11  C12  C13  C14     0.00   0.0  0
 7AW  CONST_09  C11  C10  C09  C14     0.00   0.0  0
 7AW  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 7AW  CONST_11  C10  C09  C14  C13     0.00   0.0  0
 7AW  CONST_12  C28  S27  C26  C25     0.00   0.0  0
 7AW  CONST_13  S27  C28  N32  C25     0.00   0.0  0
 7AW  CONST_14  S27  C26  C25  N32     0.00   0.0  0
 7AW  CONST_15  C26  S27  C28  N32     0.00   0.0  0
 7AW  CONST_16  C26  C25  N32  C28     0.00   0.0  0
 7AW  CONST_17  C44  S45  C41  C40   180.00   0.0  0
 7AW  CONST_18  N43  C42  C41  C40   180.00   0.0  0
 7AW  CONST_19  C11  C10  C09  C08   180.00   0.0  0
 7AW  CONST_20  C13  C14  C09  C08   180.00   0.0  0
 7AW  CONST_21  S27  C26  C25  C24   180.00   0.0  0
 7AW  CONST_22  C28  N32  C25  C24   180.00   0.0  0
 7AW  CONST_23  C29  C28  N32  C25   180.00   0.0  0
 7AW  CONST_24  C26  S27  C28  C29   180.00   0.0  0
 7AW  CONST_25  H3   C44  S45  C41   180.00   0.0  0
 7AW  CONST_26  H4   C42  C41  S45   180.00   0.0  0
 7AW  CONST_27  H24  C11  C10  C09   180.00   0.0  0
 7AW  CONST_28  H22  C13  C14  C09   180.00   0.0  0
 7AW  CONST_29  H23  C12  C13  C14   180.00   0.0  0
 7AW  CONST_30  H25  C10  C09  C14   180.00   0.0  0
 7AW  CONST_31  H21  C14  C13  C12   180.00   0.0  0
 7AW  CONST_32  H48  C26  C25  N32   180.00   0.0  0
 7AW  CONST_33  C18  C16  N15  C07   180.00   0.0  0
 7AW  CONST_34  O17  C16  N15  C07     0.00   0.0  0
 7AW  CONST_36  C24  N22  C20  O21     0.00   0.0  0
 7AW  CONST_37  C23  N22  C20  O21   180.00   0.0  0
 7AW  CONST_38  N22  C20  N19  C18   180.00   0.0  0
 7AW  CONST_39  C24  N22  C20  N19   180.00   0.0  0
 7AW  CONST_40  C23  N22  C20  N19     0.00   0.0  0
 7AW  CONST_41  H26  N15  C16  O17   180.00   0.0  0
 7AW  CONST_42  H35  N19  C20  O21   180.00   0.0  0
 7AW  Var_01    S45  C41  C40  O39   -59.53  30.0  2
 7AW  Var_02    C10  C09  C08  C07   -84.81  30.0  2
 7AW  Var_03    C26  C25  C24  N22   100.69  30.0  2
 7AW  Var_04    C31  C29  C28  N32   125.54  30.0  2
 7AW  Var_05    C41  C40  O39  C37   175.40  30.0  3
 7AW  Var_06    C25  C24  N22  C20   101.55  30.0  2
 7AW  Var_07    H42  C31  C29  C28    64.50  30.0  3
 7AW  Var_08    H45  C30  C29  C28    54.60  30.0  3
 7AW  Var_09    C04  N36  C37  O38    -0.77  30.0  1
 7AW  Var_10    N36  C37  O39  C40  -179.87  30.0  3
 7AW  Var_11    C07  C06  C05  C04   173.83  30.0  2
 7AW  Var_12    C01  C02  C03  C04  -176.77  30.0  2
 7AW  Var_13    H11  C01  C02  C03    61.39  30.0  3
 7AW  Var_14    H32  C34  C33  C18    60.96  30.0  3
 7AW  Var_15    H29  C35  C33  C18  -175.51  30.0  3
 7AW  Var_16    H36  C23  N22  C20    64.15  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
 7AW  chir_01  C04  N36  C05  C03  positiv
 7AW  chir_02  C07  N15  C08  C06  negativ
 7AW  chir_03  C18  N19  C16  C33  positiv

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
 7AW  plan-1  C40  0.020
 7AW  plan-1  C41  0.020
 7AW  plan-1  S45  0.020
 7AW  plan-1  C44  0.020
 7AW  plan-1  N43  0.020
 7AW  plan-1  C42  0.020
 7AW  plan-1  H3   0.020
 7AW  plan-1  H4   0.020
 7AW  plan-2  O38  0.020
 7AW  plan-2  C37  0.020
 7AW  plan-2  O39  0.020
 7AW  plan-2  N36  0.020
 7AW  plan-3  C24  0.020
 7AW  plan-3  C25  0.020
 7AW  plan-3  N32  0.020
 7AW  plan-3  C28  0.020
 7AW  plan-3  C29  0.020
 7AW  plan-3  S27  0.020
 7AW  plan-3  C26  0.020
 7AW  plan-3  H48  0.020
 7AW  plan-4  C08  0.020
 7AW  plan-4  C09  0.020
 7AW  plan-4  C14  0.020
 7AW  plan-4  C13  0.020
 7AW  plan-4  C12  0.020
 7AW  plan-4  C11  0.020
 7AW  plan-4  C10  0.020
 7AW  plan-4  H21  0.020
 7AW  plan-4  H22  0.020
 7AW  plan-4  H23  0.020
 7AW  plan-4  H24  0.020
 7AW  plan-4  H25  0.020
 7AW  plan-5  C07  0.020
 7AW  plan-5  N15  0.020
 7AW  plan-5  C16  0.020
 7AW  plan-5  O17  0.020
 7AW  plan-5  C18  0.020
 7AW  plan-5  H26  0.020
 7AW  plan-6  C18  0.020
 7AW  plan-6  N19  0.020
 7AW  plan-6  C20  0.020
 7AW  plan-6  O21  0.020
 7AW  plan-6  N22  0.020
 7AW  plan-6  C23  0.020
 7AW  plan-6  C24  0.020
 7AW  plan-6  H35  0.020

