# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 01:30:23 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](CC[C@H](CC)NC(=O)[C@H](CO)NC(=O)N(C)Cc1csc(n1)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
 6AW  6AW  '1,3-thiazol-5-ylmethyl [(3S,6S)-6-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-seryl]amino}octan-3-yl]carbamate'  ligand  78  38  .  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_6AW
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
 6AW  O31  O  O     0  -0.518   6.1920  -1.7803  -1.3840
 6AW  C30  C  C     0   0.760   5.5731  -1.4267  -0.4011
 6AW  O32  O  O2    0  -0.486   5.9897  -0.4468   0.4202
 6AW  C33  C  CH2   0  -0.217   7.2124   0.2018   0.0803
 6AW  C34  C  CR5   0  -0.249   7.3892   1.3322   1.0268
 6AW  S38  S  S2    0   0.231   6.2655   2.6301   1.1419
 6AW  C37  C  CR15  0  -0.210   7.2528   3.3507   2.3483
 6AW  N36  N  N     0  -0.356   8.3260   2.6916   2.6421
 6AW  C35  C  CR15  0  -0.031   8.4068   1.5488   1.9016
 6AW  N29  N  NH1   0  -0.650   4.4075  -1.9306   0.0286
 6AW  C03  C  CH1   0  -0.099   3.6837  -3.0098  -0.6187
 6AW  C02  C  CH2   0  -0.409   3.5568  -4.2083   0.3228
 6AW  C01  C  CH3   0  -0.667   4.8931  -4.7946   0.7513
 6AW  C04  C  CH2   0  -0.425   2.3124  -2.5244  -1.0853
 6AW  C05  C  CH2   0  -0.403   2.3752  -1.4371  -2.1478
 6AW  C06  C  CH1   0  -0.096   1.0015  -0.9140  -2.5687
 6AW  C07  C  CH2   0  -0.420   1.1057   0.0572  -3.7436
 6AW  C08  C  CH3   0  -0.665  -0.2428   0.5159  -4.2774
 6AW  N09  N  NH1   0  -0.627   0.3386  -0.2658  -1.4491
 6AW  C10  C  C     0   0.562  -0.6827  -0.7715  -0.7497
 6AW  O11  O  O     0  -0.488  -1.2529  -1.8185  -1.0206
 6AW  C12  C  CH1   0  -0.229  -1.0927   0.0748   0.4602
 6AW  C13  C  CH2   0  -0.154   0.0161   0.0586   1.5099
 6AW  O14  O  OH1   0  -0.659   0.3002  -1.2802   1.8328
 6AW  N15  N  NH1   0  -0.702  -2.3367  -0.4392   0.9612
 6AW  C16  C  C     0   0.766  -3.1576   0.3063   1.7407
 6AW  O17  O  O     0  -0.553  -2.9119   1.4833   1.9943
 6AW  N18  N  NT    0  -0.483  -4.2507  -0.3432   2.2446
 6AW  C19  C  CH3   0  -0.569  -4.5680  -1.7093   1.8882
 6AW  C20  C  CH2   0  -0.400  -5.3116   0.4321   2.8492
 6AW  C21  C  CR5   0   0.333  -6.4429   0.6789   1.8979
 6AW  N28  N  N     0  -0.383  -6.1956   1.3017   0.7043
 6AW  C24  C  CR5   0   0.095  -7.2678   1.4344  -0.0054
 6AW  C25  C  CH1   0  -0.334  -7.3079   2.0206  -1.3835
 6AW  C27  C  CH3   0  -0.643  -7.2103   0.9095  -2.4318
 6AW  C26  C  CH3   0  -0.663  -8.5427   2.8864  -1.6131
 6AW  S23  S  S2    0   0.198  -8.6904   0.7945   0.7556
 6AW  C22  C  CR15  0  -0.553  -7.7370   0.3230   2.1005
 6AW  H1   H  HCH2  0   0.260   8.0604  -0.4797   0.1764
 6AW  H2   H  HCH2  0   0.261   7.1829   0.5585  -0.9514
 6AW  H3   H  HCR5  0   0.306   6.9665   4.2838   2.8137
 6AW  H4   H  HCR5  0   0.280   9.2473   0.8800   2.0301
 6AW  H5   H  HNH1  0   0.389   4.0035  -1.5416   0.8676
 6AW  H6   H  HCH1  0   0.244   4.2720  -3.3118  -1.4879
 6AW  H7   H  HCH2  0   0.215   2.9774  -3.9106   1.2035
 6AW  H8   H  HCH2  0   0.230   2.9646  -4.9740  -0.1844
 6AW  H9   H  HCH3  0   0.233   4.7483  -5.6535   1.4069
 6AW  H10  H  HCH3  0   0.220   5.4704  -5.1324  -0.1112
 6AW  H11  H  HCH3  0   0.222   5.4985  -4.0672   1.2930
 6AW  H12  H  HCH2  0   0.227   1.7616  -3.3840  -1.4779
 6AW  H13  H  HCH2  0   0.230   1.7505  -2.1727  -0.2139
 6AW  H14  H  HCH2  0   0.220   2.9764  -0.5930  -1.7930
 6AW  H15  H  HCH2  0   0.228   2.8818  -1.8248  -3.0365
 6AW  H16  H  HCH1  0   0.244   0.3737  -1.7567  -2.8667
 6AW  H17  H  HCH2  0   0.219   1.7052   0.9227  -3.4410
 6AW  H18  H  HCH2  0   0.232   1.6681  -0.4366  -4.5395
 6AW  H19  H  HCH3  0   0.220  -0.8365  -0.3312  -4.6259
 6AW  H20  H  HCH3  0   0.222  -0.8230   1.0368  -3.5152
 6AW  H21  H  HCH3  0   0.232  -0.1170   1.1981  -5.1183
 6AW  H22  H  HNH1  0   0.397   0.7314   0.6151  -1.1510
 6AW  H23  H  HCH1  0   0.288  -1.2231   1.1109   0.1340
 6AW  H24  H  HCH2  0   0.206   0.8963   0.5831   1.1175
 6AW  H25  H  HCH2  0   0.227  -0.3260   0.6274   2.3817
 6AW  H26  H  HOH1  0   0.460   0.9910  -1.2908   2.5010
 6AW  H27  H  HNH1  0   0.403  -2.5556  -1.3887   0.7088
 6AW  H28  H  HCH3  0   0.254  -3.7364  -2.3812   2.1058
 6AW  H29  H  HCH3  0   0.268  -5.4072  -2.0448   2.4935
 6AW  H30  H  HCH3  0   0.242  -4.8511  -1.8274   0.8383
 6AW  H31  H  HCH2  0   0.264  -5.6842  -0.0968   3.7287
 6AW  H32  H  HCH2  0   0.276  -4.9009   1.3792   3.1939
 6AW  H33  H  HCH1  0   0.264  -6.4173   2.6494  -1.4630
 6AW  H34  H  HCH3  0   0.240  -7.1735   1.3395  -3.4334
 6AW  H35  H  HCH3  0   0.239  -6.3146   0.3046  -2.2911
 6AW  H36  H  HCH3  0   0.224  -8.0775   0.2491  -2.3813
 6AW  H37  H  HCH3  0   0.246  -8.4883   3.3622  -2.5925
 6AW  H38  H  HCH3  0   0.224  -9.4600   2.2932  -1.5964
 6AW  H39  H  HCH3  0   0.243  -8.6326   3.6716  -0.8626
 6AW  H40  H  HCR5  0   0.302  -8.1662  -0.1743   2.9562

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
 6AW  C27  C25  single    1.531  0.020  1.531
 6AW  C25  C26  single    1.525  0.020  1.525
 6AW  C25  C24  single    1.498  0.020  1.498
 6AW  O14  C13  single    1.406  0.020  1.406
 6AW  C13  C12  single    1.527  0.020  1.527
 6AW  O17  C16  double    1.229  0.020  1.229
 6AW  O11  C10  double    1.223  0.020  1.223
 6AW  C24  N28  aromatic  1.293  0.020  1.293
 6AW  C24  S23  aromatic  1.736  0.020  1.736
 6AW  N28  C21  aromatic  1.369  0.020  1.369
 6AW  C16  N15  single    1.355  0.020  1.355
 6AW  C16  N18  single    1.368  0.020  1.368
 6AW  C12  C10  single    1.532  0.020  1.532
 6AW  C12  N15  single    1.436  0.020  1.436
 6AW  C10  N09  single    1.337  0.020  1.337
 6AW  C08  C07  single    1.521  0.020  1.521
 6AW  C21  C20  single    1.499  0.020  1.499
 6AW  C21  C22  aromatic  1.357  0.020  1.357
 6AW  C20  N18  single    1.446  0.020  1.446
 6AW  S23  C22  aromatic  1.715  0.020  1.715
 6AW  N18  C19  single    1.447  0.020  1.447
 6AW  N09  C06  single    1.454  0.020  1.454
 6AW  C07  C06  single    1.528  0.020  1.528
 6AW  C37  N36  aromatic  1.293  0.020  1.293
 6AW  C37  S38  aromatic  1.717  0.020  1.717
 6AW  C06  C05  single    1.529  0.020  1.529
 6AW  N36  C35  aromatic  1.364  0.020  1.364
 6AW  S38  C34  aromatic  1.721  0.020  1.721
 6AW  C05  C04  single    1.522  0.020  1.522
 6AW  C35  C34  aromatic  1.359  0.020  1.359
 6AW  C34  C33  single    1.485  0.020  1.485
 6AW  C03  C04  single    1.528  0.020  1.528
 6AW  C03  N29  single    1.452  0.020  1.452
 6AW  C03  C02  single    1.529  0.020  1.529
 6AW  N29  C30  single    1.341  0.020  1.341
 6AW  C02  C01  single    1.521  0.020  1.521
 6AW  O32  C33  single    1.425  0.020  1.425
 6AW  O32  C30  single    1.345  0.020  1.345
 6AW  C30  O31  double    1.214  0.020  1.214
 6AW  C33  H1   single    0.970  0.020  1.090
 6AW  C33  H2   single    0.970  0.020  1.090
 6AW  C37  H3   single    0.930  0.020  1.080
 6AW  C35  H4   single    0.930  0.020  1.080
 6AW  N29  H5   single    0.860  0.020  1.020
 6AW  C03  H6   single    0.970  0.020  1.090
 6AW  C02  H7   single    0.970  0.020  1.090
 6AW  C02  H8   single    0.970  0.020  1.090
 6AW  C01  H9   single    0.970  0.020  1.090
 6AW  C01  H10  single    0.970  0.020  1.090
 6AW  C01  H11  single    0.970  0.020  1.090
 6AW  C04  H12  single    0.970  0.020  1.090
 6AW  C04  H13  single    0.970  0.020  1.090
 6AW  C05  H14  single    0.970  0.020  1.090
 6AW  C05  H15  single    0.970  0.020  1.090
 6AW  C06  H16  single    0.970  0.020  1.090
 6AW  C07  H17  single    0.970  0.020  1.090
 6AW  C07  H18  single    0.970  0.020  1.090
 6AW  C08  H19  single    0.970  0.020  1.090
 6AW  C08  H20  single    0.970  0.020  1.090
 6AW  C08  H21  single    0.970  0.020  1.090
 6AW  N09  H22  single    0.860  0.020  1.020
 6AW  C12  H23  single    0.970  0.020  1.090
 6AW  C13  H24  single    0.970  0.020  1.090
 6AW  C13  H25  single    0.970  0.020  1.090
 6AW  O14  H26  single    0.850  0.020  0.980
 6AW  N15  H27  single    0.860  0.020  1.020
 6AW  C19  H28  single    0.970  0.020  1.090
 6AW  C19  H29  single    0.970  0.020  1.090
 6AW  C19  H30  single    0.970  0.020  1.090
 6AW  C20  H31  single    0.970  0.020  1.090
 6AW  C20  H32  single    0.970  0.020  1.090
 6AW  C25  H33  single    0.970  0.020  1.090
 6AW  C27  H34  single    0.970  0.020  1.090
 6AW  C27  H35  single    0.970  0.020  1.090
 6AW  C27  H36  single    0.970  0.020  1.090
 6AW  C26  H37  single    0.970  0.020  1.090
 6AW  C26  H38  single    0.970  0.020  1.090
 6AW  C26  H39  single    0.970  0.020  1.090
 6AW  C22  H40  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
 6AW  N29  C30  O32  110.33  3.000
 6AW  O32  C30  O31  123.28  3.000
 6AW  N29  C30  O31  126.39  3.000
 6AW  C33  O32  C30  116.86  3.000
 6AW  H2   C33  H1   107.93  3.000
 6AW  H2   C33  C34  110.90  3.000
 6AW  H1   C33  C34  109.06  3.000
 6AW  H2   C33  O32  110.53  3.000
 6AW  H1   C33  O32  111.17  3.000
 6AW  C34  C33  O32  107.25  3.000
 6AW  C35  C34  S38  109.01  3.000
 6AW  C35  C34  C33  128.36  3.000
 6AW  S38  C34  C33  122.62  3.000
 6AW  C37  S38  C34   89.31  3.000
 6AW  H3   C37  N36  124.18  3.000
 6AW  H3   C37  S38  120.81  3.000
 6AW  N36  C37  S38  115.01  3.000
 6AW  C35  N36  C37  110.66  3.000
 6AW  H4   C35  N36  119.96  3.000
 6AW  H4   C35  C34  124.03  3.000
 6AW  N36  C35  C34  116.01  3.000
 6AW  H5   N29  C03  117.23  3.000
 6AW  H5   N29  C30  118.01  3.000
 6AW  C03  N29  C30  124.75  3.000
 6AW  H6   C03  C04  109.17  3.000
 6AW  H6   C03  C02  108.54  3.000
 6AW  C04  C03  C02  111.26  3.000
 6AW  H6   C03  N29  106.97  3.000
 6AW  C02  C03  N29  110.46  3.000
 6AW  C04  C03  N29  110.34  3.000
 6AW  H8   C02  H7   106.08  3.000
 6AW  H8   C02  C01  109.68  3.000
 6AW  H7   C02  C01  110.06  3.000
 6AW  H8   C02  C03  107.96  3.000
 6AW  H7   C02  C03  109.02  3.000
 6AW  C01  C02  C03  113.75  3.000
 6AW  H11  C01  H10  107.77  3.000
 6AW  H11  C01  H9   107.49  3.000
 6AW  H10  C01  H9   107.56  3.000
 6AW  H11  C01  C02  111.76  3.000
 6AW  H10  C01  C02  111.18  3.000
 6AW  H9   C01  C02  110.89  3.000
 6AW  H13  C04  H12  106.24  3.000
 6AW  H13  C04  C05  110.33  3.000
 6AW  H12  C04  C05  109.38  3.000
 6AW  H13  C04  C03  108.64  3.000
 6AW  H12  C04  C03  108.18  3.000
 6AW  C05  C04  C03  113.78  3.000
 6AW  H15  C05  H14  106.38  3.000
 6AW  H15  C05  C06  108.28  3.000
 6AW  H14  C05  C06  108.58  3.000
 6AW  H15  C05  C04  109.46  3.000
 6AW  H14  C05  C04  110.32  3.000
 6AW  C06  C05  C04  113.56  3.000
 6AW  H16  C06  N09  106.98  3.000
 6AW  H16  C06  C07  108.65  3.000
 6AW  N09  C06  C07  109.87  3.000
 6AW  H16  C06  C05  109.12  3.000
 6AW  C07  C06  C05  111.59  3.000
 6AW  N09  C06  C05  110.50  3.000
 6AW  H18  C07  H17  106.06  3.000
 6AW  H18  C07  C08  109.69  3.000
 6AW  H17  C07  C08  110.11  3.000
 6AW  H18  C07  C06  107.94  3.000
 6AW  H17  C07  C06  109.09  3.000
 6AW  C08  C07  C06  113.65  3.000
 6AW  H21  C08  H20  107.56  3.000
 6AW  H21  C08  H19  107.58  3.000
 6AW  H20  C08  H19  107.72  3.000
 6AW  H21  C08  C07  110.93  3.000
 6AW  H20  C08  C07  111.74  3.000
 6AW  H19  C08  C07  111.11  3.000
 6AW  H22  N09  C10  118.21  3.000
 6AW  H22  N09  C06  116.05  3.000
 6AW  C10  N09  C06  125.63  3.000
 6AW  C12  C10  O11  121.55  3.000
 6AW  C12  C10  N09  114.11  3.000
 6AW  O11  C10  N09  124.34  3.000
 6AW  H23  C12  N15  109.86  3.000
 6AW  H23  C12  C13  107.55  3.000
 6AW  N15  C12  C13  112.66  3.000
 6AW  H23  C12  C10  108.64  3.000
 6AW  N15  C12  C10  108.03  3.000
 6AW  C13  C12  C10  110.04  3.000
 6AW  H25  C13  H24  106.67  3.000
 6AW  H25  C13  O14  112.01  3.000
 6AW  H24  C13  O14  112.03  3.000
 6AW  H25  C13  C12  108.35  3.000
 6AW  H24  C13  C12  109.36  3.000
 6AW  O14  C13  C12  108.34  3.000
 6AW  H26  O14  C13  108.38  3.000
 6AW  H27  N15  C16  122.10  3.000
 6AW  H27  N15  C12  116.01  3.000
 6AW  C16  N15  C12  121.89  3.000
 6AW  N18  C16  O17  122.59  3.000
 6AW  N18  C16  N15  115.77  3.000
 6AW  O17  C16  N15  121.63  3.000
 6AW  C20  N18  C19  116.62  3.000
 6AW  C19  N18  C16  122.20  3.000
 6AW  C20  N18  C16  119.06  3.000
 6AW  H30  C19  H29  107.52  3.000
 6AW  H30  C19  H28  108.79  3.000
 6AW  H29  C19  H28  106.69  3.000
 6AW  H30  C19  N18  113.27  3.000
 6AW  H29  C19  N18  108.87  3.000
 6AW  H28  C19  N18  111.41  3.000
 6AW  H32  C20  H31  107.17  3.000
 6AW  H32  C20  C21  110.03  3.000
 6AW  H31  C20  C21  109.48  3.000
 6AW  H32  C20  N18  108.78  3.000
 6AW  H31  C20  N18  109.11  3.000
 6AW  C21  C20  N18  112.13  3.000
 6AW  C22  C21  N28  114.94  3.000
 6AW  C22  C21  C20  125.58  3.000
 6AW  N28  C21  C20  119.48  3.000
 6AW  C24  N28  C21  112.06  3.000
 6AW  S23  C24  C25  121.71  3.000
 6AW  S23  C24  N28  113.66  3.000
 6AW  C25  C24  N28  124.57  3.000
 6AW  H33  C25  C26  108.78  3.000
 6AW  H33  C25  C27  108.41  3.000
 6AW  C26  C25  C27  111.13  3.000
 6AW  H33  C25  C24  105.68  3.000
 6AW  C26  C25  C24  112.47  3.000
 6AW  C27  C25  C24  110.14  3.000
 6AW  H36  C27  H35  108.14  3.000
 6AW  H36  C27  H34  107.94  3.000
 6AW  H35  C27  H34  108.04  3.000
 6AW  H36  C27  C25  110.91  3.000
 6AW  H35  C27  C25  111.52  3.000
 6AW  H34  C27  C25  110.18  3.000
 6AW  H39  C26  H38  108.14  3.000
 6AW  H39  C26  H37  107.96  3.000
 6AW  H38  C26  H37  107.01  3.000
 6AW  H39  C26  C25  111.84  3.000
 6AW  H38  C26  C25  111.67  3.000
 6AW  H37  C26  C25  110.03  3.000
 6AW  C22  S23  C24   89.40  3.000
 6AW  H40  C22  S23  121.85  3.000
 6AW  H40  C22  C21  128.21  3.000
 6AW  S23  C22  C21  109.93  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
 6AW  CONST_01  N36  C37  S38  C34     0.00   0.0  0
 6AW  CONST_02  C37  N36  C35  C34     0.00   0.0  0
 6AW  CONST_03  C35  N36  C37  S38     0.00   0.0  0
 6AW  CONST_04  N36  C35  C34  S38     0.00   0.0  0
 6AW  CONST_05  C35  C34  S38  C37     0.00   0.0  0
 6AW  CONST_06  S23  C24  N28  C21     0.00   0.0  0
 6AW  CONST_07  C24  S23  C22  C21     0.00   0.0  0
 6AW  CONST_08  C22  S23  C24  N28     0.00   0.0  0
 6AW  CONST_09  S23  C22  C21  N28     0.00   0.0  0
 6AW  CONST_10  C22  C21  N28  C24     0.00   0.0  0
 6AW  CONST_11  C37  S38  C34  C33   180.00   0.0  0
 6AW  CONST_12  N36  C35  C34  C33   180.00   0.0  0
 6AW  CONST_13  C24  N28  C21  C20   180.00   0.0  0
 6AW  CONST_14  S23  C22  C21  C20   180.00   0.0  0
 6AW  CONST_15  C25  C24  N28  C21   180.00   0.0  0
 6AW  CONST_16  C22  S23  C24  C25   180.00   0.0  0
 6AW  CONST_17  H3   C37  S38  C34   180.00   0.0  0
 6AW  CONST_18  H4   C35  C34  S38   180.00   0.0  0
 6AW  CONST_19  H40  C22  C21  N28   180.00   0.0  0
 6AW  CONST_20  O11  C10  N09  C06     0.00   0.0  0
 6AW  CONST_21  C12  C10  N09  C06   180.00   0.0  0
 6AW  CONST_22  O17  C16  N15  C12     0.00   0.0  0
 6AW  CONST_23  C20  N18  C16  O17     0.00   0.0  0
 6AW  CONST_24  C19  N18  C16  O17   180.00   0.0  0
 6AW  CONST_25  N18  C16  N15  C12   180.00   0.0  0
 6AW  CONST_26  C20  N18  C16  N15   180.00   0.0  0
 6AW  CONST_27  C19  N18  C16  N15     0.00   0.0  0
 6AW  CONST_28  H22  N09  C10  O11   180.00   0.0  0
 6AW  CONST_29  H27  N15  C16  O17   180.00   0.0  0
 6AW  Var_01    S38  C34  C33  O32   -60.76  30.0  2
 6AW  Var_02    N28  C21  C20  N18   -57.07  30.0  3
 6AW  Var_03    C27  C25  C24  N28    93.95  30.0  1
 6AW  Var_04    C34  C33  O32  C30   173.75  30.0  3
 6AW  Var_05    C21  C20  N18  C16    97.68  30.0  1
 6AW  Var_06    H34  C27  C25  C24  -176.30  30.0  3
 6AW  Var_07    H37  C26  C25  C24   175.02  30.0  3
 6AW  Var_08    C03  N29  C30  O31     0.46  30.0  1
 6AW  Var_09    N29  C30  O32  C33  -179.12  30.0  3
 6AW  Var_10    C06  C05  C04  C03  -177.58  30.0  1
 6AW  Var_11    H9   C01  C02  C03  -179.10  30.0  3
 6AW  Var_12    H19  C08  C07  C06   -59.84  30.0  3
 6AW  Var_13    H28  C19  N18  C16    56.24  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
 6AW  chir_01  C03  C04  N29  C02  negativ
 6AW  chir_02  C06  N09  C07  C05  negativ
 6AW  chir_03  C12  N15  C13  C10  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
 6AW  plan-1  C33  0.020
 6AW  plan-1  C34  0.020
 6AW  plan-1  S38  0.020
 6AW  plan-1  C37  0.020
 6AW  plan-1  N36  0.020
 6AW  plan-1  C35  0.020
 6AW  plan-1  H3   0.020
 6AW  plan-1  H4   0.020
 6AW  plan-2  O31  0.020
 6AW  plan-2  C30  0.020
 6AW  plan-2  O32  0.020
 6AW  plan-2  N29  0.020
 6AW  plan-3  C20  0.020
 6AW  plan-3  C21  0.020
 6AW  plan-3  N28  0.020
 6AW  plan-3  C24  0.020
 6AW  plan-3  C25  0.020
 6AW  plan-3  S23  0.020
 6AW  plan-3  C22  0.020
 6AW  plan-3  H40  0.020
 6AW  plan-4  C06  0.020
 6AW  plan-4  N09  0.020
 6AW  plan-4  C10  0.020
 6AW  plan-4  O11  0.020
 6AW  plan-4  C12  0.020
 6AW  plan-4  H22  0.020
 6AW  plan-5  C12  0.020
 6AW  plan-5  N15  0.020
 6AW  plan-5  C16  0.020
 6AW  plan-5  O17  0.020
 6AW  plan-5  N18  0.020
 6AW  plan-5  C19  0.020
 6AW  plan-5  C20  0.020
 6AW  plan-5  H27  0.020

