# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 07:44:44 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC[C@H](C)NC(=O)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(C)C)NC(=O)OCc2scnc2
#
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
 5AW  5AW  N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2S,5S)-5-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}hexan-2-yl]-D-valinamide  ligand  77  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5AW
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
 5AW  O25  O  O     0  -0.521  -6.6482  -2.5424  -0.7985
 5AW  C24  C  C     0   0.765  -5.8832  -1.6114  -0.9515
 5AW  O26  O  O2    0  -0.486  -6.2864  -0.3356  -1.0804
 5AW  C27  C  CH2   0  -0.219  -7.6885  -0.0923  -0.9941
 5AW  C28  C  CR5   0  -0.248  -7.8800   1.3788  -0.9319
 5AW  S32  S  S2    0   0.231  -7.2159   2.3475   0.3257
 5AW  C31  C  CR15  0  -0.211  -7.9411   3.7319  -0.3862
 5AW  N30  N  N     0  -0.355  -8.6213   3.5013  -1.4616
 5AW  C29  C  CR15  0  -0.032  -8.5877   2.1744  -1.7769
 5AW  N23  N  NH1   0  -0.655  -4.5467  -1.6938  -1.0048
 5AW  C21  C  CH1   0  -0.087  -3.8173  -2.9477  -0.9229
 5AW  C22  C  CH3   0  -0.647  -3.5682  -3.5362  -2.3068
 5AW  C20  C  CH2   0  -0.435  -2.5135  -2.7255  -0.1615
 5AW  C19  C  CH2   0  -0.413  -2.7189  -2.2344   1.2652
 5AW  C17  C  CH1   0  -0.107  -1.4208  -2.0953   2.0575
 5AW  C18  C  CH3   0  -0.645  -1.6833  -1.6617   3.4943
 5AW  N16  N  NH1   0  -0.624  -0.5249  -1.1568   1.4028
 5AW  C14  C  C     0   0.562   0.7205  -1.4311   0.9973
 5AW  O15  O  O     0  -0.497   1.2474  -2.5327   1.0946
 5AW  C13  C  CH1   0  -0.186   1.4815  -0.2483   0.4089
 5AW  C33  C  CH1   0  -0.238   2.2636   0.5373   1.4922
 5AW  C35  C  CH3   0  -0.674   1.3425   1.2733   2.4583
 5AW  C34  C  CH3   0  -0.667   3.2707  -0.3239   2.2452
 5AW  N12  N  NH1   0  -0.694   2.3582  -0.7698  -0.6112
 5AW  C10  C  C     0   0.763   2.9022   0.0458  -1.5498
 5AW  O11  O  O     0  -0.547   2.4934   1.1880  -1.7282
 5AW  N08  N  NT    0  -0.479   3.8974  -0.5039  -2.3250
 5AW  C09  C  CH3   0  -0.575   4.4302  -1.8192  -2.0357
 5AW  C07  C  CH2   0  -0.400   4.8431   0.4211  -2.9185
 5AW  C06  C  CR5   0   0.331   5.9358   0.7723  -1.9496
 5AW  N05  N  N     0  -0.376   5.5903   1.1353  -0.6747
 5AW  C36  C  CR15  0  -0.556   7.2699   0.7431  -2.1940
 5AW  S37  S  S2    0   0.195   8.1323   1.2005  -0.7816
 5AW  C04  C  CR5   0   0.104   6.6234   1.3877   0.0576
 5AW  C02  C  CH1   0  -0.347   6.5690   1.7727   1.5037
 5AW  C03  C  CH3   0  -0.649   7.0716   0.6309   2.3881
 5AW  C01  C  CH3   0  -0.652   7.3321   3.0667   1.7774
 5AW  H1   H  HCH2  0   0.260  -8.2107  -0.4842  -1.8703
 5AW  H2   H  HCH2  0   0.262  -8.1070  -0.5761  -0.1092
 5AW  H3   H  HCR5  0   0.306  -7.8132   4.7113   0.0537
 5AW  H4   H  HCR5  0   0.280  -9.1073   1.8156  -2.6550
 5AW  H5   H  HNH1  0   0.396  -4.0214  -0.8555  -1.2026
 5AW  H6   H  HCH1  0   0.245  -4.4357  -3.6426  -0.3508
 5AW  H7   H  HCH3  0   0.222  -2.9526  -2.8669  -2.9105
 5AW  H8   H  HCH3  0   0.229  -3.0510  -4.4936  -2.2304
 5AW  H9   H  HCH3  0   0.235  -4.5072  -3.7050  -2.8345
 5AW  H10  H  HCH2  0   0.237  -1.9678  -3.6731  -0.1457
 5AW  H11  H  HCH2  0   0.226  -1.8862  -2.0226  -0.7205
 5AW  H12  H  HCH2  0   0.224  -3.2459  -1.2744   1.2652
 5AW  H13  H  HCH2  0   0.233  -3.3667  -2.9350   1.8005
 5AW  H14  H  HCH1  0   0.249  -0.9122  -3.0601   2.0664
 5AW  H15  H  HCH3  0   0.223  -2.1591  -0.6795   3.5276
 5AW  H16  H  HCH3  0   0.234  -2.3453  -2.3706   3.9922
 5AW  H17  H  HCH3  0   0.236  -0.7551  -1.6091   4.0636
 5AW  H18  H  HNH1  0   0.397  -0.8777  -0.2239   1.2497
 5AW  H19  H  HCH1  0   0.272   0.7744   0.4389  -0.0625
 5AW  H20  H  HCH1  0   0.251   2.8267   1.2916   0.9339
 5AW  H21  H  HCH3  0   0.222   0.7907   0.5879   3.1036
 5AW  H22  H  HCH3  0   0.238   1.9253   1.9279   3.1074
 5AW  H23  H  HCH3  0   0.230   0.6162   1.8969   1.9326
 5AW  H24  H  HCH3  0   0.225   3.9245  -0.8745   1.5677
 5AW  H25  H  HCH3  0   0.233   3.9122   0.3087   2.8606
 5AW  H26  H  HCH3  0   0.222   2.7844  -1.0409   2.9089
 5AW  H27  H  HNH1  0   0.399   2.7842  -1.6556  -0.3929
 5AW  H28  H  HCH3  0   0.256   3.6405  -2.5697  -2.0181
 5AW  H29  H  HCH3  0   0.268   5.1146  -2.1021  -2.8330
 5AW  H30  H  HCH3  0   0.235   4.9843  -1.8637  -1.0917
 5AW  H31  H  HCH2  0   0.267   5.2710  -0.0314  -3.8140
 5AW  H32  H  HCH2  0   0.277   4.3143   1.3183  -3.2360
 5AW  H33  H  HCR5  0   0.301   7.7769   0.4774  -3.1086
 5AW  H34  H  HCH1  0   0.268   5.5096   1.9375   1.7175
 5AW  H35  H  HCH3  0   0.240   6.9148   0.8712   3.4403
 5AW  H36  H  HCH3  0   0.239   6.5446  -0.2988   2.1734
 5AW  H37  H  HCH3  0   0.225   8.1391   0.4567   2.2400
 5AW  H38  H  HCH3  0   0.223   8.3993   2.9525   1.5760
 5AW  H39  H  HCH3  0   0.242   6.9588   3.8881   1.1658
 5AW  H40  H  HCH3  0   0.242   7.2253   3.3517   2.8244

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
 5AW  C34  C33  single    1.524  0.020  1.524
 5AW  C02  C03  single    1.529  0.020  1.529
 5AW  C02  C04  single    1.497  0.020  1.497
 5AW  C02  C01  single    1.527  0.020  1.527
 5AW  S37  C04  aromatic  1.737  0.020  1.737
 5AW  S37  C36  aromatic  1.717  0.020  1.717
 5AW  O15  C14  double    1.225  0.020  1.225
 5AW  C04  N05  aromatic  1.291  0.020  1.291
 5AW  C36  C06  aromatic  1.357  0.020  1.357
 5AW  C33  C13  single    1.550  0.020  1.550
 5AW  C33  C35  single    1.524  0.020  1.524
 5AW  O11  C10  double    1.226  0.020  1.226
 5AW  C13  C14  single    1.525  0.020  1.525
 5AW  C13  N12  single    1.443  0.020  1.443
 5AW  C14  N16  single    1.338  0.020  1.338
 5AW  N05  C06  aromatic  1.370  0.020  1.370
 5AW  C06  C07  single    1.502  0.020  1.502
 5AW  C10  N12  single    1.357  0.020  1.357
 5AW  C10  N08  single    1.376  0.020  1.376
 5AW  C18  C17  single    1.524  0.020  1.524
 5AW  C31  S32  aromatic  1.717  0.020  1.717
 5AW  C31  N30  aromatic  1.293  0.020  1.293
 5AW  N08  C07  single    1.450  0.020  1.450
 5AW  N08  C09  single    1.448  0.020  1.448
 5AW  N16  C17  single    1.453  0.020  1.453
 5AW  S32  C28  aromatic  1.721  0.020  1.721
 5AW  C17  C19  single    1.527  0.020  1.527
 5AW  C19  C20  single    1.523  0.020  1.523
 5AW  C20  C21  single    1.526  0.020  1.526
 5AW  O25  C24  double    1.215  0.020  1.215
 5AW  N30  C29  aromatic  1.364  0.020  1.364
 5AW  N23  C24  single    1.340  0.020  1.340
 5AW  N23  C21  single    1.453  0.020  1.453
 5AW  C24  O26  single    1.344  0.020  1.344
 5AW  C28  C29  aromatic  1.359  0.020  1.359
 5AW  C28  C27  single    1.485  0.020  1.485
 5AW  C21  C22  single    1.524  0.020  1.524
 5AW  O26  C27  single    1.426  0.020  1.426
 5AW  C27  H1   single    0.970  0.020  1.090
 5AW  C27  H2   single    0.970  0.020  1.090
 5AW  C31  H3   single    0.930  0.020  1.080
 5AW  C29  H4   single    0.930  0.020  1.080
 5AW  N23  H5   single    0.860  0.020  1.020
 5AW  C21  H6   single    0.970  0.020  1.090
 5AW  C22  H7   single    0.970  0.020  1.090
 5AW  C22  H8   single    0.970  0.020  1.090
 5AW  C22  H9   single    0.970  0.020  1.090
 5AW  C20  H10  single    0.970  0.020  1.090
 5AW  C20  H11  single    0.970  0.020  1.090
 5AW  C19  H12  single    0.970  0.020  1.090
 5AW  C19  H13  single    0.970  0.020  1.090
 5AW  C17  H14  single    0.970  0.020  1.090
 5AW  C18  H15  single    0.970  0.020  1.090
 5AW  C18  H16  single    0.970  0.020  1.090
 5AW  C18  H17  single    0.970  0.020  1.090
 5AW  N16  H18  single    0.860  0.020  1.020
 5AW  C13  H19  single    0.970  0.020  1.090
 5AW  C33  H20  single    0.970  0.020  1.090
 5AW  C35  H21  single    0.970  0.020  1.090
 5AW  C35  H22  single    0.970  0.020  1.090
 5AW  C35  H23  single    0.970  0.020  1.090
 5AW  C34  H24  single    0.970  0.020  1.090
 5AW  C34  H25  single    0.970  0.020  1.090
 5AW  C34  H26  single    0.970  0.020  1.090
 5AW  N12  H27  single    0.890  0.020  1.040
 5AW  C09  H28  single    0.970  0.020  1.090
 5AW  C09  H29  single    0.970  0.020  1.090
 5AW  C09  H30  single    0.970  0.020  1.090
 5AW  C07  H31  single    0.970  0.020  1.090
 5AW  C07  H32  single    0.970  0.020  1.090
 5AW  C36  H33  single    0.930  0.020  1.080
 5AW  C02  H34  single    0.970  0.020  1.090
 5AW  C03  H35  single    0.970  0.020  1.090
 5AW  C03  H36  single    0.970  0.020  1.090
 5AW  C03  H37  single    0.970  0.020  1.090
 5AW  C01  H38  single    0.970  0.020  1.090
 5AW  C01  H39  single    0.970  0.020  1.090
 5AW  C01  H40  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
 5AW  N23  C24  O26  110.72  3.000
 5AW  O26  C24  O25  123.41  3.000
 5AW  N23  C24  O25  125.87  3.000
 5AW  C27  O26  C24  116.82  3.000
 5AW  H2   C27  H1   107.92  3.000
 5AW  H2   C27  C28  110.83  3.000
 5AW  H1   C27  C28  109.11  3.000
 5AW  H2   C27  O26  110.51  3.000
 5AW  H1   C27  O26  111.12  3.000
 5AW  C28  C27  O26  107.37  3.000
 5AW  C29  C28  S32  109.01  3.000
 5AW  C29  C28  C27  128.39  3.000
 5AW  S32  C28  C27  122.59  3.000
 5AW  C31  S32  C28   89.30  3.000
 5AW  H3   C31  N30  124.20  3.000
 5AW  H3   C31  S32  120.77  3.000
 5AW  N30  C31  S32  115.03  3.000
 5AW  C29  N30  C31  110.65  3.000
 5AW  H4   C29  N30  119.90  3.000
 5AW  H4   C29  C28  124.10  3.000
 5AW  N30  C29  C28  116.00  3.000
 5AW  H5   N23  C21  117.83  3.000
 5AW  H5   N23  C24  118.42  3.000
 5AW  C21  N23  C24  123.47  3.000
 5AW  H6   C21  C20  108.37  3.000
 5AW  H6   C21  C22  108.81  3.000
 5AW  C20  C21  C22  111.69  3.000
 5AW  H6   C21  N23  107.12  3.000
 5AW  C22  C21  N23  111.35  3.000
 5AW  C20  C21  N23  109.35  3.000
 5AW  H9   C22  H8   107.85  3.000
 5AW  H9   C22  H7   108.24  3.000
 5AW  H8   C22  H7   108.03  3.000
 5AW  H9   C22  C21  111.01  3.000
 5AW  H8   C22  C21  110.65  3.000
 5AW  H7   C22  C21  110.95  3.000
 5AW  H11  C20  H10  106.11  3.000
 5AW  H11  C20  C19  110.39  3.000
 5AW  H10  C20  C19  109.47  3.000
 5AW  H11  C20  C21  109.15  3.000
 5AW  H10  C20  C21  107.90  3.000
 5AW  C19  C20  C21  113.53  3.000
 5AW  H13  C19  H12  106.05  3.000
 5AW  H13  C19  C17  107.92  3.000
 5AW  H12  C19  C17  109.22  3.000
 5AW  H13  C19  C20  109.38  3.000
 5AW  H12  C19  C20  110.35  3.000
 5AW  C17  C19  C20  113.63  3.000
 5AW  H14  C17  N16  106.70  3.000
 5AW  H14  C17  C18  108.93  3.000
 5AW  N16  C17  C18  110.32  3.000
 5AW  H14  C17  C19  108.67  3.000
 5AW  N16  C17  C19  110.43  3.000
 5AW  C18  C17  C19  111.64  3.000
 5AW  H17  C18  H16  108.05  3.000
 5AW  H17  C18  H15  108.16  3.000
 5AW  H16  C18  H15  107.84  3.000
 5AW  H17  C18  C17  111.07  3.000
 5AW  H16  C18  C17  110.50  3.000
 5AW  H15  C18  C17  111.09  3.000
 5AW  H18  N16  C14  117.97  3.000
 5AW  H18  N16  C17  116.73  3.000
 5AW  C14  N16  C17  125.30  3.000
 5AW  C13  C14  O15  120.91  3.000
 5AW  C13  C14  N16  114.99  3.000
 5AW  O15  C14  N16  124.10  3.000
 5AW  H19  C13  N12  108.39  3.000
 5AW  H19  C13  C33  108.01  3.000
 5AW  N12  C13  C33  111.76  3.000
 5AW  H19  C13  C14  109.35  3.000
 5AW  N12  C13  C14  107.21  3.000
 5AW  C33  C13  C14  112.05  3.000
 5AW  H20  C33  C34  107.55  3.000
 5AW  H20  C33  C35  107.54  3.000
 5AW  C34  C33  C35  111.04  3.000
 5AW  H20  C33  C13  104.62  3.000
 5AW  C35  C33  C13  112.51  3.000
 5AW  C34  C33  C13  113.10  3.000
 5AW  H23  C35  H22  107.41  3.000
 5AW  H23  C35  H21  107.88  3.000
 5AW  H22  C35  H21  107.17  3.000
 5AW  H23  C35  C33  111.87  3.000
 5AW  H22  C35  C33  110.13  3.000
 5AW  H21  C35  C33  112.16  3.000
 5AW  H26  C34  H25  107.45  3.000
 5AW  H26  C34  H24  108.25  3.000
 5AW  H25  C34  H24  106.89  3.000
 5AW  H26  C34  C33  112.17  3.000
 5AW  H25  C34  C33  109.84  3.000
 5AW  H24  C34  C33  111.99  3.000
 5AW  H27  N12  C10  120.60  3.000
 5AW  H27  N12  C13  114.95  3.000
 5AW  C10  N12  C13  121.02  3.000
 5AW  N08  C10  O11  122.10  3.000
 5AW  N08  C10  N12  116.06  3.000
 5AW  O11  C10  N12  121.78  3.000
 5AW  C07  N08  C09  114.91  3.000
 5AW  C09  N08  C10  121.09  3.000
 5AW  C07  N08  C10  116.58  3.000
 5AW  H30  C09  H29  107.62  3.000
 5AW  H30  C09  H28  108.95  3.000
 5AW  H29  C09  H28  106.78  3.000
 5AW  H30  C09  N08  113.27  3.000
 5AW  H29  C09  N08  108.73  3.000
 5AW  H28  C09  N08  111.23  3.000
 5AW  H32  C07  H31  107.04  3.000
 5AW  H32  C07  C06  110.42  3.000
 5AW  H31  C07  C06  109.95  3.000
 5AW  H32  C07  N08  109.16  3.000
 5AW  H31  C07  N08  109.10  3.000
 5AW  C06  C07  N08  111.08  3.000
 5AW  C36  C06  N05  114.92  3.000
 5AW  N05  C06  C07  118.61  3.000
 5AW  C36  C06  C07  126.46  3.000
 5AW  C04  N05  C06  112.20  3.000
 5AW  H33  C36  S37  121.80  3.000
 5AW  H33  C36  C06  128.32  3.000
 5AW  S37  C36  C06  109.88  3.000
 5AW  C04  S37  C36   89.42  3.000
 5AW  C02  C04  S37  121.73  3.000
 5AW  S37  C04  N05  113.58  3.000
 5AW  C02  C04  N05  124.68  3.000
 5AW  H34  C02  C01  108.75  3.000
 5AW  H34  C02  C03  108.54  3.000
 5AW  C01  C02  C03  111.40  3.000
 5AW  H34  C02  C04  105.24  3.000
 5AW  C01  C02  C04  111.90  3.000
 5AW  C03  C02  C04  110.77  3.000
 5AW  H37  C03  H36  108.06  3.000
 5AW  H37  C03  H35  107.86  3.000
 5AW  H36  C03  H35  107.97  3.000
 5AW  H37  C03  C02  111.22  3.000
 5AW  H36  C03  C02  111.34  3.000
 5AW  H35  C03  C02  110.26  3.000
 5AW  H40  C01  H39  107.96  3.000
 5AW  H40  C01  H38  107.47  3.000
 5AW  H39  C01  H38  108.06  3.000
 5AW  H40  C01  C02  110.16  3.000
 5AW  H39  C01  C02  111.52  3.000
 5AW  H38  C01  C02  111.51  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
 5AW  CONST_01  N30  C31  S32  C28     0.00   0.0  0
 5AW  CONST_02  C31  N30  C29  C28     0.00   0.0  0
 5AW  CONST_03  C29  N30  C31  S32     0.00   0.0  0
 5AW  CONST_04  N30  C29  C28  S32     0.00   0.0  0
 5AW  CONST_05  C29  C28  S32  C31     0.00   0.0  0
 5AW  CONST_06  C04  S37  C36  C06     0.00   0.0  0
 5AW  CONST_07  S37  C04  N05  C06     0.00   0.0  0
 5AW  CONST_08  C36  S37  C04  N05     0.00   0.0  0
 5AW  CONST_09  S37  C36  C06  N05     0.00   0.0  0
 5AW  CONST_10  C04  N05  C06  C36     0.00   0.0  0
 5AW  CONST_11  C31  S32  C28  C27   180.00   0.0  0
 5AW  CONST_12  N30  C29  C28  C27   180.00   0.0  0
 5AW  CONST_13  S37  C36  C06  C07   180.00   0.0  0
 5AW  CONST_14  C04  N05  C06  C07   180.00   0.0  0
 5AW  CONST_15  C02  C04  N05  C06   180.00   0.0  0
 5AW  CONST_16  C02  C04  S37  C36   180.00   0.0  0
 5AW  CONST_17  H3   C31  S32  C28   180.00   0.0  0
 5AW  CONST_18  H4   C29  C28  S32   180.00   0.0  0
 5AW  CONST_19  H33  C36  C06  N05   180.00   0.0  0
 5AW  CONST_20  O15  C14  N16  C17     0.00   0.0  0
 5AW  CONST_21  C13  C14  N16  C17   180.00   0.0  0
 5AW  CONST_22  O11  C10  N12  C13     0.00   0.0  0
 5AW  CONST_24  C09  N08  C10  O11   180.00   0.0  0
 5AW  CONST_25  N08  C10  N12  C13   180.00   0.0  0
 5AW  CONST_27  C09  N08  C10  N12     0.00   0.0  0
 5AW  CONST_28  H18  N16  C14  O15   180.00   0.0  0
 5AW  CONST_29  H27  N12  C10  O11   180.00   0.0  0
 5AW  Var_01    S32  C28  C27  O26   -60.17  30.0  2
 5AW  Var_02    C36  C06  C07  N08   130.53  30.0  2
 5AW  Var_03    C03  C02  C04  N05   108.44  30.0  2
 5AW  Var_04    C28  C27  O26  C24   170.61  30.0  3
 5AW  Var_05    C06  C07  N08  C10    83.70  30.0  3
 5AW  Var_06    H35  C03  C02  C04  -173.06  30.0  3
 5AW  Var_07    H38  C01  C02  C04   -64.09  30.0  3
 5AW  Var_08    C21  N23  C24  O25     1.89  30.0  1
 5AW  Var_09    N23  C24  O26  C27  -177.83  30.0  1
 5AW  Var_10    C17  C19  C20  C21   176.36  30.0  2
 5AW  Var_11    H24  C34  C33  C13    51.20  30.0  3
 5AW  Var_12    H21  C35  C33  C13    69.15  30.0  3
 5AW  Var_13    H28  C09  N08  C10    56.12  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
 5AW  chir_01  C21  C20  N23  C22  negativ
 5AW  chir_02  C17  N16  C19  C18  positiv
 5AW  chir_03  C13  N12  C33  C14  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
 5AW  plan-1  C27  0.020
 5AW  plan-1  C28  0.020
 5AW  plan-1  S32  0.020
 5AW  plan-1  C31  0.020
 5AW  plan-1  N30  0.020
 5AW  plan-1  C29  0.020
 5AW  plan-1  H3   0.020
 5AW  plan-1  H4   0.020
 5AW  plan-2  O25  0.020
 5AW  plan-2  C24  0.020
 5AW  plan-2  O26  0.020
 5AW  plan-2  N23  0.020
 5AW  plan-3  C07  0.020
 5AW  plan-3  C06  0.020
 5AW  plan-3  N05  0.020
 5AW  plan-3  C36  0.020
 5AW  plan-3  S37  0.020
 5AW  plan-3  C04  0.020
 5AW  plan-3  C02  0.020
 5AW  plan-3  H33  0.020
 5AW  plan-4  C17  0.020
 5AW  plan-4  N16  0.020
 5AW  plan-4  C14  0.020
 5AW  plan-4  O15  0.020
 5AW  plan-4  C13  0.020
 5AW  plan-4  H18  0.020
 5AW  plan-5  C13  0.020
 5AW  plan-5  N12  0.020
 5AW  plan-5  C10  0.020
 5AW  plan-5  O11  0.020
 5AW  plan-5  N08  0.020
 5AW  plan-5  C09  0.020
 5AW  plan-5  C07  0.020
 5AW  plan-5  H27  0.020

