# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 03:48:49 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCc2csc(C)n2)cc1)NC(=O)O[C@H]3CO[C@H]4OCC[C@@H]34)[S](=O)(=O)c5ccc6OCOc6c5
#
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
 385  385  '(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-2-hydroxy-1-{4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzyl}propyl]carbamate'  ligand  89  48  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_385
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
 385  C1    C  CH1   0  -0.440   -0.5982  -4.1391  -1.2700
 385  C2    C  CH1   0   0.336   -0.9779  -5.2730  -0.3038
 385  C3    C  CH1   0   0.034    0.1536  -3.1661  -0.3695
 385  C4    C  CH2   0  -0.475   -1.9545  -3.6408  -1.7768
 385  O5    O  O2    0  -0.496   -0.7551  -4.8009   0.9983
 385  O6    O  O2    0  -0.503   -2.3338  -5.5615  -0.5049
 385  C7    C  CH2   0  -0.208   -0.5277  -3.4040   0.9799
 385  O8    O  O2    0  -0.488    0.0206  -1.8563  -0.8923
 385  C9    C  CH2   0  -0.173   -2.8099  -4.8896  -1.6626
 385  C10   C  C     0   0.774    0.5806  -0.8434  -0.2148
 385  N11   N  NH1   0  -0.674    0.3435   0.3236  -0.8421
 385  O12   O  O     0  -0.492    1.2169  -0.9872   0.8075
 385  C13   C  CH1   0  -0.113    0.5870   1.6262  -0.2509
 385  C14   C  CH2   0  -0.525   -0.1262   1.8158   1.1013
 385  C15   C  CH1   0   0.043    2.0901   1.9561  -0.1765
 385  C16   C  CR6   0   0.124   -1.5528   1.3468   1.0465
 385  C17   C  CH2   0  -0.334    2.7087   1.9069  -1.5765
 385  O18   O  OH1   0  -0.650    2.2979   3.1980   0.4550
 385  C19   C  CR16  0  -0.305   -1.9510   0.1602   1.6594
 385  C20   C  CR16  0  -0.294   -2.5151   2.0589   0.3410
 385  N21   N  N     0  -0.589    4.1514   2.1010  -1.6342
 385  C22   C  CR16  0  -0.337   -3.2510  -0.3046   1.5634
 385  C23   C  CR16  0  -0.365   -3.8262   1.6113   0.2305
 385  S24   S  S     0   1.378    5.1377   0.8051  -1.4595
 385  C25   C  CH2   0  -0.270    4.6849   3.4628  -1.6447
 385  C26   C  CR6   0   0.386   -4.1995   0.4180   0.8423
 385  C27   C  CR6   0  -0.205    5.2137   0.4412   0.2708
 385  O28   O  OS    0  -0.654    4.5049  -0.3315  -2.1128
 385  O29   O  OS    0  -0.655    6.4725   1.2117  -1.8740
 385  C30   C  CH1   0  -0.251    4.4707   4.1802  -2.9771
 385  O31   O  O2    0  -0.478   -5.4436  -0.1072   0.7959
 385  C32   C  CR16  0  -0.329    5.9640   1.3003   1.0907
 385  C33   C  CR16  0  -0.240    4.5030  -0.6321   0.7760
 385  C34   C  CH3   0  -0.654    4.9434   5.6229  -2.8348
 385  C35   C  CH3   0  -0.646    5.1726   3.4739  -4.1283
 385  C36   C  CH2   0  -0.229   -6.4344   0.5668   0.0604
 385  C37   C  CR56  0   0.317    5.9444   1.0186   2.4287
 385  C38   C  CR16  0  -0.329    4.5006  -0.8993   2.1484
 385  C39   C  CR5   0   0.299   -7.7014  -0.2167   0.1554
 385  C40   C  CR56  0   0.318    5.2316  -0.0573   2.9472
 385  O41   O  O     0  -0.481    6.5619   1.6744   3.4343
 385  N42   N  N     0  -0.399   -8.8064   0.2865  -0.4742
 385  C43   C  CR15  0  -0.557   -7.8870  -1.3923   0.8060
 385  O44   O  O     0  -0.476    5.3880  -0.0954   4.2833
 385  C45   C  CH2   0   0.071    6.3020   0.9421   4.6258
 385  C46   C  CR5   0   0.056   -9.8386  -0.4786  -0.3211
 385  S47   S  S2    0   0.213   -9.5189  -1.8919   0.6240
 385  C48   C  CH3   0  -0.728  -11.1852  -0.2149  -0.8966
 385  H1    H  HCH1  0   0.289    0.0159  -4.5027  -2.0949
 385  H2    H  HCH1  0   0.224   -0.3882  -6.1871  -0.4248
 385  H3    H  HCH1  0   0.269    1.2108  -3.4412  -0.3067
 385  H41   H  HCH2  0   0.261   -1.9089  -3.2563  -2.7943
 385  H42   H  HCH2  0   0.242   -2.3607  -2.8491  -1.1435
 385  H71   H  HCH2  0   0.253    0.0952  -3.1478   1.8342
 385  H72   H  HCH2  0   0.215   -1.4614  -2.8294   1.0482
 385  H91   H  HCH2  0   0.212   -2.6990  -5.5269  -2.5474
 385  H92   H  HCH2  0   0.239   -3.8714  -4.6759  -1.5316
 385  HN11  H  HNH1  0   0.404   -0.2696   0.2965  -1.6405
 385  H13   H  HCH1  0   0.265    0.1342   2.3274  -0.9601
 385  H141  H  HCH2  0   0.254    0.4119   1.2852   1.8879
 385  H142  H  HCH2  0   0.256   -0.0916   2.8751   1.3590
 385  H15   H  HCH1  0   0.259    2.5772   1.2212   0.4673
 385  H171  H  HCH2  0   0.262    2.2545   2.6817  -2.2015
 385  H172  H  HCH2  0   0.280    2.4530   0.9627  -2.0521
 385  HO18  H  HOH1  0   0.445    1.8402   3.8837  -0.0447
 385  H19   H  HCR6  0   0.252   -1.2307  -0.4171   2.2266
 385  H20   H  HCR6  0   0.252   -2.2457   2.9916  -0.1417
 385  H22   H  HCR6  0   0.260   -3.5376  -1.2309   2.0463
 385  H23   H  HCR6  0   0.280   -4.5336   2.2048  -0.3326
 385  H251  H  HCH2  0   0.254    5.7533   3.4366  -1.4319
 385  H252  H  HCH2  0   0.252    4.2243   4.0293  -0.8345
 385  H30   H  HCH1  0   0.227    3.3963   4.2039  -3.1917
 385  H32   H  HCR6  0   0.293    6.5273   2.1359   0.6980
 385  H33   H  HCR6  0   0.279    3.9276  -1.2687   0.1211
 385  H341  H  HCH3  0   0.233    4.7729   6.1846  -3.7536
 385  H342  H  HCH3  0   0.228    4.4158   6.1381  -2.0298
 385  H343  H  HCH3  0   0.218    6.0122   5.6675  -2.6122
 385  H351  H  HCH3  0   0.215    6.2538   3.4517  -3.9750
 385  H352  H  HCH3  0   0.226    4.8305   2.4449  -4.2428
 385  H353  H  HCH3  0   0.226    4.9805   3.9893  -5.0704
 385  H361  H  HCH2  0   0.247   -6.6010   1.5796   0.4481
 385  H362  H  HCH2  0   0.248   -6.1454   0.6701  -0.9931
 385  H38   H  HCR6  0   0.283    3.9455  -1.7335   2.5530
 385  H43   H  HCR5  0   0.300   -7.1793  -1.9765   1.3708
 385  H451  H  HCH2  0   0.249    5.8521   1.5977   5.3724
 385  H452  H  HCH2  0   0.244    7.2296   0.5057   5.0049
 385  H481  H  HCH3  0   0.267  -11.4251  -0.9351  -1.6797
 385  H482  H  HCH3  0   0.264  -11.9637  -0.2844  -0.1376
 385  H483  H  HCH3  0   0.266  -11.2085   0.7825  -1.3300

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
 385  C1   C2    single    1.537  0.020  1.537
 385  C1   C3    single    1.524  0.020  1.524
 385  C1   C4    single    1.531  0.020  1.531
 385  C1   H1    single    0.970  0.020  1.090
 385  C2   O5    single    1.403  0.020  1.403
 385  C2   O6    single    1.401  0.020  1.401
 385  C2   H2    single    0.970  0.020  1.090
 385  C3   C7    single    1.530  0.020  1.530
 385  C3   O8    single    1.417  0.020  1.417
 385  C3   H3    single    0.970  0.020  1.090
 385  C4   C9    single    1.518  0.020  1.518
 385  C4   H41   single    0.970  0.020  1.090
 385  C4   H42   single    0.970  0.020  1.090
 385  O5   C7    single    1.415  0.020  1.415
 385  O6   C9    single    1.421  0.020  1.421
 385  C7   H71   single    0.970  0.020  1.090
 385  C7   H72   single    0.970  0.020  1.090
 385  O8   C10   single    1.341  0.020  1.341
 385  C9   H91   single    0.970  0.020  1.090
 385  C9   H92   single    0.970  0.020  1.090
 385  C10  N11   single    1.346  0.020  1.346
 385  C10  O12   double    1.213  0.020  1.213
 385  N11  C13   single    1.451  0.020  1.451
 385  N11  HN11  single    0.860  0.020  1.020
 385  C13  C14   single    1.540  0.020  1.540
 385  C13  C15   single    1.541  0.020  1.541
 385  C13  H13   single    0.970  0.020  1.090
 385  C14  C16   single    1.503  0.020  1.503
 385  C14  H141  single    0.970  0.020  1.090
 385  C14  H142  single    0.970  0.020  1.090
 385  C15  C17   single    1.531  0.020  1.531
 385  C15  O18   single    1.409  0.020  1.409
 385  C15  H15   single    0.970  0.020  1.090
 385  C16  C19   aromatic  1.394  0.020  1.394
 385  C16  C20   aromatic  1.390  0.020  1.390
 385  C17  N21   single    1.457  0.020  1.457
 385  C17  H171  single    0.970  0.020  1.090
 385  C17  H172  single    0.970  0.020  1.090
 385  O18  HO18  single    0.850  0.020  0.980
 385  C19  C22   aromatic  1.384  0.020  1.384
 385  C19  H19   single    0.930  0.020  1.080
 385  C20  C23   aromatic  1.390  0.020  1.390
 385  C20  H20   single    0.930  0.020  1.080
 385  N21  S24   single    1.638  0.020  1.638
 385  N21  C25   single    1.463  0.020  1.463
 385  C22  C26   aromatic  1.393  0.020  1.393
 385  C22  H22   single    0.930  0.020  1.080
 385  C23  C26   aromatic  1.392  0.020  1.392
 385  C23  H23   single    0.930  0.020  1.080
 385  S24  C27   single    1.770  0.020  1.770
 385  S24  O28   double    1.456  0.020  1.456
 385  S24  O29   double    1.456  0.020  1.456
 385  C25  C30   single    1.528  0.020  1.528
 385  C25  H251  single    0.970  0.020  1.090
 385  C25  H252  single    0.970  0.020  1.090
 385  C26  O31   single    1.351  0.020  1.351
 385  C27  C32   aromatic  1.405  0.020  1.405
 385  C27  C33   aromatic  1.383  0.020  1.383
 385  C30  C34   single    1.525  0.020  1.525
 385  C30  C35   single    1.522  0.020  1.522
 385  C30  H30   single    0.970  0.020  1.090
 385  O31  C36   single    1.406  0.020  1.406
 385  C32  C37   aromatic  1.367  0.020  1.367
 385  C32  H32   single    0.930  0.020  1.080
 385  C33  C38   aromatic  1.398  0.020  1.398
 385  C33  H33   single    0.930  0.020  1.080
 385  C34  H341  single    0.970  0.020  1.090
 385  C34  H342  single    0.970  0.020  1.090
 385  C34  H343  single    0.970  0.020  1.090
 385  C35  H351  single    0.970  0.020  1.090
 385  C35  H352  single    0.970  0.020  1.090
 385  C35  H353  single    0.970  0.020  1.090
 385  C36  C39   single    1.493  0.020  1.493
 385  C36  H361  single    0.970  0.020  1.090
 385  C36  H362  single    0.970  0.020  1.090
 385  C37  C40   aromatic  1.391  0.020  1.391
 385  C37  O41   single    1.350  0.020  1.350
 385  C38  C40   aromatic  1.372  0.020  1.372
 385  C38  H38   single    0.930  0.020  1.080
 385  C39  N42   aromatic  1.368  0.020  1.368
 385  C39  C43   aromatic  1.356  0.020  1.356
 385  C40  O44   single    1.346  0.020  1.346
 385  O41  C45   single    1.423  0.020  1.423
 385  N42  C46   aromatic  1.294  0.020  1.294
 385  C43  S47   aromatic  1.716  0.020  1.716
 385  C43  H43   single    0.930  0.020  1.080
 385  O44  C45   single    1.424  0.020  1.424
 385  C45  H451  single    0.970  0.020  1.090
 385  C45  H452  single    0.970  0.020  1.090
 385  C46  S47   aromatic  1.730  0.020  1.730
 385  C46  C48   single    1.488  0.020  1.488
 385  C48  H481  single    0.970  0.020  1.090
 385  C48  H482  single    0.970  0.020  1.090
 385  C48  H483  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
 385  H1    C1   C4    110.90  3.000
 385  H1    C1   C3    112.46  3.000
 385  C4    C1   C3    115.13  3.000
 385  H1    C1   C2    111.62  3.000
 385  C4    C1   C2    103.25  3.000
 385  C3    C1   C2    102.79  3.000
 385  H2    C2   O6    109.49  3.000
 385  H2    C2   O5    107.34  3.000
 385  O6    C2   O5    110.87  3.000
 385  H2    C2   C1    114.42  3.000
 385  O6    C2   C1    107.51  3.000
 385  O5    C2   C1    107.21  3.000
 385  H3    C3   O8    110.14  3.000
 385  H3    C3   C7    109.90  3.000
 385  O8    C3   C7    115.30  3.000
 385  H3    C3   C1    110.49  3.000
 385  O8    C3   C1    109.03  3.000
 385  C7    C3   C1    101.66  3.000
 385  H42   C4   H41   107.55  3.000
 385  H42   C4   C9    110.07  3.000
 385  H41   C4   C9    112.61  3.000
 385  H42   C4   C1    111.92  3.000
 385  H41   C4   C1    112.78  3.000
 385  C9    C4   C1    101.92  3.000
 385  C7    O5   C2    110.22  3.000
 385  C9    O6   C2    110.12  3.000
 385  H72   C7   H71   108.34  3.000
 385  H72   C7   O5    112.27  3.000
 385  H71   C7   O5    108.31  3.000
 385  H72   C7   C3    110.60  3.000
 385  H71   C7   C3    113.63  3.000
 385  O5    C7   C3    103.68  3.000
 385  C10   O8   C3    118.21  3.000
 385  H92   C9   H91   108.02  3.000
 385  H92   C9   O6    108.72  3.000
 385  H91   C9   O6    110.42  3.000
 385  H92   C9   C4    113.35  3.000
 385  H91   C9   C4    111.14  3.000
 385  O6    C9   C4    105.16  3.000
 385  O12   C10  N11   126.02  3.000
 385  O12   C10  O8    123.74  3.000
 385  N11   C10  O8    110.23  3.000
 385  HN11  N11  C13   116.70  3.000
 385  HN11  N11  C10   116.96  3.000
 385  C13   N11  C10   123.98  3.000
 385  H13   C13  C15   107.31  3.000
 385  H13   C13  C14   107.35  3.000
 385  C15   C13  C14   112.52  3.000
 385  H13   C13  N11   103.97  3.000
 385  C15   C13  N11   112.06  3.000
 385  C14   C13  N11   112.98  3.000
 385  H142  C14  H141  106.64  3.000
 385  H142  C14  C16   109.99  3.000
 385  H141  C14  C16   110.05  3.000
 385  H142  C14  C13   108.19  3.000
 385  H141  C14  C13   110.16  3.000
 385  C16   C14  C13   111.66  3.000
 385  H15   C15  O18   105.27  3.000
 385  H15   C15  C17   109.71  3.000
 385  O18   C15  C17   112.25  3.000
 385  H15   C15  C13   108.64  3.000
 385  O18   C15  C13   110.75  3.000
 385  C17   C15  C13   110.06  3.000
 385  C20   C16  C19   117.50  3.000
 385  C20   C16  C14   121.06  3.000
 385  C19   C16  C14   121.40  3.000
 385  H172  C17  H171  105.50  3.000
 385  H172  C17  N21   109.34  3.000
 385  H171  C17  N21   107.10  3.000
 385  H172  C17  C15   109.43  3.000
 385  H171  C17  C15   109.38  3.000
 385  N21   C17  C15   115.59  3.000
 385  HO18  O18  C15   108.95  3.000
 385  H19   C19  C22   118.80  3.000
 385  H19   C19  C16   119.60  3.000
 385  C22   C19  C16   121.59  3.000
 385  H20   C20  C23   118.42  3.000
 385  H20   C20  C16   119.66  3.000
 385  C23   C20  C16   121.92  3.000
 385  C25   N21  S24   121.19  3.000
 385  C25   N21  C17   119.05  3.000
 385  S24   N21  C17   119.12  3.000
 385  H22   C22  C26   119.61  3.000
 385  H22   C22  C19   120.32  3.000
 385  C26   C22  C19   120.07  3.000
 385  H23   C23  C26   121.59  3.000
 385  H23   C23  C20   118.80  3.000
 385  C26   C23  C20   119.61  3.000
 385  O29   S24  O28   119.27  3.000
 385  O29   S24  C27   107.24  3.000
 385  O28   S24  C27   107.27  3.000
 385  O29   S24  N21   107.51  3.000
 385  O28   S24  N21   107.95  3.000
 385  C27   S24  N21   107.03  3.000
 385  H252  C25  H251  106.35  3.000
 385  H252  C25  C30   110.16  3.000
 385  H251  C25  C30   108.60  3.000
 385  H252  C25  N21   108.92  3.000
 385  H251  C25  N21   109.50  3.000
 385  C30   C25  N21   113.09  3.000
 385  O31   C26  C23   124.40  3.000
 385  O31   C26  C22   116.29  3.000
 385  C23   C26  C22   119.30  3.000
 385  C33   C27  C32   122.41  3.000
 385  C33   C27  S24   119.65  3.000
 385  C32   C27  S24   117.90  3.000
 385  H30   C30  C35   108.31  3.000
 385  H30   C30  C34   107.56  3.000
 385  C35   C30  C34   111.51  3.000
 385  H30   C30  C25   108.56  3.000
 385  C35   C30  C25   112.15  3.000
 385  C34   C30  C25   108.62  3.000
 385  C36   O31  C26   118.72  3.000
 385  H32   C32  C37   121.46  3.000
 385  H32   C32  C27   122.59  3.000
 385  C37   C32  C27   115.94  3.000
 385  H33   C33  C38   118.81  3.000
 385  H33   C33  C27   120.67  3.000
 385  C38   C33  C27   120.52  3.000
 385  H343  C34  H342  107.66  3.000
 385  H343  C34  H341  107.67  3.000
 385  H342  C34  H341  107.62  3.000
 385  H343  C34  C30   111.15  3.000
 385  H342  C34  C30   111.44  3.000
 385  H341  C34  C30   111.12  3.000
 385  H353  C35  H352  107.45  3.000
 385  H353  C35  H351  107.77  3.000
 385  H352  C35  H351  107.82  3.000
 385  H353  C35  C30   110.65  3.000
 385  H352  C35  C30   111.87  3.000
 385  H351  C35  C30   111.09  3.000
 385  H362  C36  H361  107.00  3.000
 385  H362  C36  C39   109.52  3.000
 385  H361  C36  C39   109.46  3.000
 385  H362  C36  O31   111.20  3.000
 385  H361  C36  O31   111.39  3.000
 385  C39   C36  O31   108.25  3.000
 385  O41   C37  C40   109.42  3.000
 385  O41   C37  C32   128.48  3.000
 385  C40   C37  C32   122.10  3.000
 385  H38   C38  C40   121.98  3.000
 385  H38   C38  C33   121.05  3.000
 385  C40   C38  C33   116.97  3.000
 385  C43   C39  N42   115.41  3.000
 385  C43   C39  C36   126.99  3.000
 385  N42   C39  C36   117.60  3.000
 385  O44   C40  C38   128.52  3.000
 385  O44   C40  C37   109.41  3.000
 385  C38   C40  C37   122.07  3.000
 385  C45   O41  C37   106.87  3.000
 385  C46   N42  C39   111.87  3.000
 385  H43   C43  S47   121.48  3.000
 385  H43   C43  C39   129.16  3.000
 385  S47   C43  C39   109.36  3.000
 385  C45   O44  C40   107.02  3.000
 385  H452  C45  H451  110.65  3.000
 385  H452  C45  O44   109.70  3.000
 385  H451  C45  O44   109.74  3.000
 385  H452  C45  O41   109.94  3.000
 385  H451  C45  O41   109.83  3.000
 385  O44   C45  O41   106.90  3.000
 385  C48   C46  S47   121.55  3.000
 385  C48   C46  N42   124.85  3.000
 385  S47   C46  N42   113.60  3.000
 385  C46   S47  C43    89.76  3.000
 385  H483  C48  H482  108.72  3.000
 385  H483  C48  H481  108.34  3.000
 385  H482  C48  H481  107.51  3.000
 385  H483  C48  C46   109.63  3.000
 385  H482  C48  C46   111.47  3.000
 385  H481  C48  C46   111.08  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
 385  CONST_01  C26   C22  C19  C16     0.00   0.0  0
 385  CONST_02  C26   C23  C20  C16     0.00   0.0  0
 385  CONST_03  C23   C20  C16  C19     0.00   0.0  0
 385  CONST_04  C23   C26  C22  C19     0.00   0.0  0
 385  CONST_05  C22   C19  C16  C20     0.00   0.0  0
 385  CONST_06  C22   C26  C23  C20     0.00   0.0  0
 385  CONST_07  C40   C37  C32  C27     0.00   0.0  0
 385  CONST_08  C40   C38  C33  C27     0.00   0.0  0
 385  CONST_09  C38   C33  C27  C32     0.00   0.0  0
 385  CONST_10  C38   C40  C37  C32     0.00   0.0  0
 385  CONST_11  C37   C32  C27  C33     0.00   0.0  0
 385  CONST_12  C37   C40  C38  C33     0.00   0.0  0
 385  CONST_13  S47   C46  N42  C39     0.00   0.0  0
 385  CONST_14  C46   S47  C43  C39     0.00   0.0  0
 385  CONST_15  S47   C43  C39  N42     0.00   0.0  0
 385  CONST_16  C43   S47  C46  N42     0.00   0.0  0
 385  CONST_17  C46   N42  C39  C43     0.00   0.0  0
 385  CONST_18  C22   C19  C16  C14   180.00   0.0  0
 385  CONST_19  C23   C20  C16  C14   180.00   0.0  0
 385  CONST_20  O31   C26  C22  C19   180.00   0.0  0
 385  CONST_21  O31   C26  C23  C20   180.00   0.0  0
 385  CONST_22  C37   C32  C27  S24   180.00   0.0  0
 385  CONST_23  C38   C33  C27  S24   180.00   0.0  0
 385  CONST_24  C46   N42  C39  C36   180.00   0.0  0
 385  CONST_25  S47   C43  C39  C36   180.00   0.0  0
 385  CONST_26  C48   C46  N42  C39   180.00   0.0  0
 385  CONST_27  C48   C46  S47  C43   180.00   0.0  0
 385  CONST_28  H22   C22  C19  C16   180.00   0.0  0
 385  CONST_29  H23   C23  C20  C16   180.00   0.0  0
 385  CONST_30  H20   C20  C16  C19   180.00   0.0  0
 385  CONST_31  H19   C19  C16  C20   180.00   0.0  0
 385  CONST_32  H38   C38  C33  C27   180.00   0.0  0
 385  CONST_33  H33   C33  C27  C32   180.00   0.0  0
 385  CONST_34  H32   C32  C27  C33   180.00   0.0  0
 385  CONST_35  H43   C43  C39  N42   180.00   0.0  0
 385  Var_01    O6    C9   C4   C1     34.91  30.0  1
 385  Var_02    C3    C7   O5   C2    -31.53  30.0  1
 385  Var_03    C4    C9   O6   C2    -28.82  30.0  1
 385  Var_04    O44   C45  O41  C37    -5.87  30.0  1
 385  Var_05    O41   C45  O44  C40     5.90  30.0  1
 385  Var_06    C19   C16  C14  C13   106.19  30.0  2
 385  Var_07    C32   C27  S24  N21   -73.71  30.0  2
 385  Var_08    C39   C36  O31  C26   179.45  30.0  3
 385  Var_09    N42   C39  C36  O31   178.68  30.0  2
 385  Var_10    H481  C48  C46  N42   111.08  30.0  2
 385  Var_11    N11   C10  O8   C3   -179.25  30.0  3
 385  Var_12    C27   S24  N21  C17   -78.53  30.0  3
 385  Var_13    C13   N11  C10  O8    167.83  30.0  2
 385  Var_14    S24   N21  C17  C15    87.16  30.0  3
 385  Var_15    C30   C25  N21  C17   -73.22  30.0  3
 385  Var_16    C34   C30  C25  N21   174.77  30.0  3
 385  Var_17    H341  C34  C30  C25  -177.80  30.0  3
 385  Var_18    H351  C35  C30  C25   -61.95  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
 385  chir_01  C1   C2   C3   C4   positiv
 385  chir_02  C2   O5   O6   C1   negativ
 385  chir_03  C3   O8   C7   C1   negativ
 385  chir_04  C13  N11  C14  C15  negativ
 385  chir_05  C15  O18  C13  C17  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
 385  plan-1  C36  0.020
 385  plan-1  C39  0.020
 385  plan-1  N42  0.020
 385  plan-1  C43  0.020
 385  plan-1  C46  0.020
 385  plan-1  S47  0.020
 385  plan-1  C48  0.020
 385  plan-1  H43  0.020
 385  plan-2  C14  0.020
 385  plan-2  C16  0.020
 385  plan-2  C19  0.020
 385  plan-2  C20  0.020
 385  plan-2  C22  0.020
 385  plan-2  C23  0.020
 385  plan-2  C26  0.020
 385  plan-2  O31  0.020
 385  plan-2  H19  0.020
 385  plan-2  H20  0.020
 385  plan-2  H22  0.020
 385  plan-2  H23  0.020
 385  plan-3  S24  0.020
 385  plan-3  C27  0.020
 385  plan-3  C32  0.020
 385  plan-3  C33  0.020
 385  plan-3  C37  0.020
 385  plan-3  C38  0.020
 385  plan-3  C40  0.020
 385  plan-3  O41  0.020
 385  plan-3  O44  0.020
 385  plan-3  H32  0.020
 385  plan-3  H33  0.020
 385  plan-3  H38  0.020
 385  plan-4  O8   0.020
 385  plan-4  C10  0.020
 385  plan-4  N11  0.020
 385  plan-4  O12  0.020

