# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:49:33 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3
#
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
 DEV  DEV  'tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate'  ligand  73  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DEV
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
 DEV  C16  C  CR16  0  -0.350  -2.8917   3.4781   0.5981
 DEV  C17  C  CR16  0  -0.245  -3.7578   4.1732   1.4233
 DEV  C19  C  CR16  0  -0.235  -4.6821   2.1126   2.2030
 DEV  C21  C  C     0   0.560  -3.5359  -0.1835  -1.3337
 DEV  N23  N  NH1   0  -0.619  -4.1518  -1.3382  -1.0365
 DEV  C24  C  CH2   0  -0.392  -5.4601  -1.7133  -1.5267
 DEV  C25  C  CR6   0   0.028  -6.5347  -1.4516  -0.5024
 DEV  C26  C  CR16  0  -0.075  -6.8367  -0.1497  -0.1049
 DEV  C01  C  CH3   0  -0.670   4.5218   1.8419   3.0317
 DEV  C02  C  CT    0   0.192   5.2295   0.5400   2.6728
 DEV  C03  C  CH3   0  -0.667   6.6145   0.7916   2.0877
 DEV  C04  C  CH3   0  -0.659   5.3483  -0.3406   3.9118
 DEV  C06  C  C     0   0.775   4.1009   0.1307   0.5467
 DEV  C09  C  CH1   0  -0.087   3.0448  -0.8002  -1.4685
 DEV  C10  C  CH2   0  -0.549   1.5861  -1.1763  -1.6944
 DEV  C12  C  CH2   0  -0.561  -1.0635  -0.4485  -1.4860
 DEV  C13  C  CH1   0  -0.235  -2.2031   0.0349  -0.5977
 DEV  C15  C  CR6   0   0.364  -2.9059   2.0774   0.5610
 DEV  C18  C  CR16  0  -0.293  -4.6643   3.4988   2.2352
 DEV  C20  C  CR16  0  -0.328  -3.8158   1.4030   1.3817
 DEV  C28  C  CR16  0  -0.075  -8.4128  -0.8492   1.3785
 DEV  C29  C  CR16  0  -0.317  -8.1985  -2.1796   1.0585
 DEV  C30  C  CR16  0  -0.194  -7.2405  -2.4823   0.1011
 DEV  C31  C  CH2   0  -0.507   3.9708  -1.7295  -2.2715
 DEV  C32  C  CR6   0   0.142   5.4186  -1.3896  -2.0634
 DEV  C33  C  CR16  0  -0.310   6.1608  -2.0193  -1.0674
 DEV  C34  C  CR16  0  -0.231   7.4817  -1.6633  -0.8309
 DEV  C35  C  CR16  0  -0.270   8.0819  -0.6706  -1.5926
 DEV  C36  C  CR16  0  -0.241   7.3540  -0.0408  -2.5942
 DEV  C37  C  CR16  0  -0.299   6.0331  -0.3982  -2.8242
 DEV  N08  N  NH1   0  -0.654   3.3603  -0.8275  -0.0607
 DEV  N14  N  NH1   0  -0.671  -2.0042   1.4138  -0.2515
 DEV  N27  N  N     0  -0.399  -7.7473   0.1514   0.8089
 DEV  O05  O  O2    0  -0.505   4.4222  -0.2659   1.7777
 DEV  O07  O  O     0  -0.508   4.3928   1.1954   0.0464
 DEV  S11  S  S2    0  -0.003   0.5212  -0.1344  -0.6558
 DEV  H1   H  HCR6  0   0.256  -2.1940   4.0206  -0.0295
 DEV  H2   H  HCR6  0   0.252  -3.7256   5.2557   1.4286
 DEV  H3   H  HCR6  0   0.248  -5.3854   1.5622   2.8149
 DEV  H4   H  HNH1  0   0.407  -3.7491  -1.9261  -0.3236
 DEV  H5   H  HCH2  0   0.276  -5.6599  -1.1581  -2.4424
 DEV  H6   H  HCH2  0   0.278  -5.4463  -2.7712  -1.7905
 DEV  H7   H  HCR6  0   0.257  -6.3126   0.6886  -0.5535
 DEV  H8   H  HCH3  0   0.233   3.5064   1.6532   3.3846
 DEV  H9   H  HCH3  0   0.232   5.0655   2.3317   3.8408
 DEV  H10  H  HCH3  0   0.245   4.4761   2.5350   2.1949
 DEV  H11  H  HCH3  0   0.229   7.2482   1.2393   2.8548
 DEV  H12  H  HCH3  0   0.236   7.0808  -0.1426   1.7713
 DEV  H13  H  HCH3  0   0.245   6.5917   1.4646   1.2342
 DEV  H14  H  HCH3  0   0.236   4.3692  -0.5585   4.3411
 DEV  H15  H  HCH3  0   0.236   5.8403  -1.2864   3.6800
 DEV  H16  H  HCH3  0   0.229   5.9414   0.1674   4.6717
 DEV  H17  H  HCH1  0   0.269   3.1923   0.2242  -1.8116
 DEV  H18  H  HCH2  0   0.279   1.3324  -1.0183  -2.7441
 DEV  H19  H  HCH2  0   0.265   1.4122  -2.2303  -1.4624
 DEV  H20  H  HCH2  0   0.291  -1.1735  -1.5197  -1.6598
 DEV  H21  H  HCH2  0   0.278  -1.0882   0.0563  -2.4546
 DEV  H22  H  HCH1  0   0.275  -2.1901  -0.5686   0.3162
 DEV  H23  H  HCR6  0   0.246  -5.3444   4.0463   2.8738
 DEV  H24  H  HCR6  0   0.257  -3.8666   0.3224   1.3890
 DEV  H25  H  HCR6  0   0.263  -9.1532  -0.5781   2.1232
 DEV  H26  H  HCR6  0   0.272  -8.7676  -2.9578   1.5481
 DEV  H27  H  HCR6  0   0.271  -7.0443  -3.5126  -0.1710
 DEV  H28  H  HCH2  0   0.248   3.7820  -2.7647  -1.9728
 DEV  H29  H  HCH2  0   0.255   3.7069  -1.6517  -3.3292
 DEV  H30  H  HCR6  0   0.243   5.7018  -2.7981  -0.4694
 DEV  H31  H  HCR6  0   0.249   8.0426  -2.1620  -0.0507
 DEV  H32  H  HCR6  0   0.250   9.1118  -0.3918  -1.4102
 DEV  H33  H  HCR6  0   0.250   7.8172   0.7295  -3.1980
 DEV  H34  H  HCR6  0   0.242   5.4702   0.1000  -3.6054
 DEV  H35  H  HNH1  0   0.389   3.2396  -1.7030   0.4257
 DEV  H36  H  HNH1  0   0.381  -1.6445   1.9787  -1.0069
 DEV  O22  O  O     0  -0.479  -3.9598   0.6394  -2.1271

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
 DEV  C03  C02  single    1.524  0.020  1.524
 DEV  C01  C02  single    1.525  0.020  1.525
 DEV  C02  O05  single    1.450  0.020  1.450
 DEV  C02  C04  single    1.525  0.020  1.525
 DEV  O05  C06  single    1.333  0.020  1.333
 DEV  O07  C06  double    1.212  0.020  1.212
 DEV  C06  N08  single    1.355  0.020  1.355
 DEV  N08  C09  single    1.443  0.020  1.443
 DEV  C28  C29  aromatic  1.385  0.020  1.385
 DEV  C28  N27  aromatic  1.330  0.020  1.330
 DEV  C29  C30  aromatic  1.388  0.020  1.388
 DEV  C37  C36  aromatic  1.388  0.020  1.388
 DEV  C37  C32  aromatic  1.393  0.020  1.393
 DEV  C36  C35  aromatic  1.389  0.020  1.389
 DEV  C09  C10  single    1.523  0.020  1.523
 DEV  C09  C31  single    1.538  0.020  1.538
 DEV  N27  C26  aromatic  1.325  0.020  1.325
 DEV  C10  S11  single    1.816  0.020  1.816
 DEV  C31  C32  single    1.502  0.020  1.502
 DEV  C32  C33  aromatic  1.393  0.020  1.393
 DEV  C30  C25  aromatic  1.387  0.020  1.387
 DEV  C35  C34  aromatic  1.388  0.020  1.388
 DEV  C33  C34  aromatic  1.388  0.020  1.388
 DEV  C26  C25  aromatic  1.394  0.020  1.394
 DEV  C25  C24  single    1.507  0.020  1.507
 DEV  S11  C12  single    1.816  0.020  1.816
 DEV  C12  C13  single    1.524  0.020  1.524
 DEV  C24  N23  single    1.447  0.020  1.447
 DEV  N23  C21  single    1.342  0.020  1.342
 DEV  O22  C21  double    1.219  0.020  1.219
 DEV  C21  C13  single    1.538  0.020  1.538
 DEV  N14  C13  single    1.436  0.020  1.436
 DEV  N14  C15  single    1.383  0.020  1.383
 DEV  C16  C15  aromatic  1.401  0.020  1.401
 DEV  C16  C17  aromatic  1.384  0.020  1.384
 DEV  C15  C20  aromatic  1.399  0.020  1.399
 DEV  C17  C18  aromatic  1.391  0.020  1.391
 DEV  C20  C19  aromatic  1.389  0.020  1.389
 DEV  C18  C19  aromatic  1.387  0.020  1.387
 DEV  C16  H1   single    0.930  0.020  1.080
 DEV  C17  H2   single    0.930  0.020  1.080
 DEV  C19  H3   single    0.930  0.020  1.080
 DEV  N23  H4   single    0.860  0.020  1.020
 DEV  C24  H5   single    0.970  0.020  1.090
 DEV  C24  H6   single    0.970  0.020  1.090
 DEV  C26  H7   single    0.930  0.020  1.080
 DEV  C01  H8   single    0.970  0.020  1.090
 DEV  C01  H9   single    0.970  0.020  1.090
 DEV  C01  H10  single    0.970  0.020  1.090
 DEV  C03  H11  single    0.970  0.020  1.090
 DEV  C03  H12  single    0.970  0.020  1.090
 DEV  C03  H13  single    0.970  0.020  1.090
 DEV  C04  H14  single    0.970  0.020  1.090
 DEV  C04  H15  single    0.970  0.020  1.090
 DEV  C04  H16  single    0.970  0.020  1.090
 DEV  C09  H17  single    0.970  0.020  1.090
 DEV  C10  H18  single    0.970  0.020  1.090
 DEV  C10  H19  single    0.970  0.020  1.090
 DEV  C12  H20  single    0.970  0.020  1.090
 DEV  C12  H21  single    0.970  0.020  1.090
 DEV  C13  H22  single    0.970  0.020  1.090
 DEV  C18  H23  single    0.930  0.020  1.080
 DEV  C20  H24  single    0.930  0.020  1.080
 DEV  C28  H25  single    0.930  0.020  1.080
 DEV  C29  H26  single    0.930  0.020  1.080
 DEV  C30  H27  single    0.930  0.020  1.080
 DEV  C31  H28  single    0.970  0.020  1.090
 DEV  C31  H29  single    0.970  0.020  1.090
 DEV  C33  H30  single    0.930  0.020  1.080
 DEV  C34  H31  single    0.930  0.020  1.080
 DEV  C35  H32  single    0.930  0.020  1.080
 DEV  C36  H33  single    0.930  0.020  1.080
 DEV  C37  H34  single    0.930  0.020  1.080
 DEV  N08  H35  single    0.860  0.020  1.020
 DEV  N14  H36  single    0.890  0.020  1.040

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
 DEV  H1   C16  C15  119.44  3.000
 DEV  H1   C16  C17  119.79  3.000
 DEV  C15  C16  C17  120.78  3.000
 DEV  H2   C17  C18  120.07  3.000
 DEV  H2   C17  C16  119.11  3.000
 DEV  C18  C17  C16  120.82  3.000
 DEV  H3   C19  C20  118.67  3.000
 DEV  H3   C19  C18  120.23  3.000
 DEV  C20  C19  C18  121.10  3.000
 DEV  O22  C21  C13  121.12  3.000
 DEV  C13  C21  N23  114.45  3.000
 DEV  O22  C21  N23  124.43  3.000
 DEV  H4   N23  C24  116.72  3.000
 DEV  H4   N23  C21  118.37  3.000
 DEV  C24  N23  C21  124.28  3.000
 DEV  H6   C24  H5   107.06  3.000
 DEV  H6   C24  C25  109.99  3.000
 DEV  H5   C24  C25  110.60  3.000
 DEV  H6   C24  N23  108.80  3.000
 DEV  H5   C24  N23  108.57  3.000
 DEV  C25  C24  N23  111.68  3.000
 DEV  C30  C25  C26  117.36  3.000
 DEV  C26  C25  C24  120.68  3.000
 DEV  C30  C25  C24  121.95  3.000
 DEV  H7   C26  N27  116.19  3.000
 DEV  H7   C26  C25  119.91  3.000
 DEV  N27  C26  C25  123.90  3.000
 DEV  H10  C01  H9   107.79  3.000
 DEV  H10  C01  H8   108.65  3.000
 DEV  H9   C01  H8   107.55  3.000
 DEV  H10  C01  C02  112.50  3.000
 DEV  H9   C01  C02  109.06  3.000
 DEV  H8   C01  C02  111.12  3.000
 DEV  O05  C02  C04  102.95  3.000
 DEV  C04  C02  C03  109.66  3.000
 DEV  O05  C02  C03  111.14  3.000
 DEV  C04  C02  C01  109.76  3.000
 DEV  O05  C02  C01  111.19  3.000
 DEV  C03  C02  C01  111.79  3.000
 DEV  H13  C03  H12  108.14  3.000
 DEV  H13  C03  H11  108.07  3.000
 DEV  H12  C03  H11  107.88  3.000
 DEV  H13  C03  C02  112.61  3.000
 DEV  H12  C03  C02  111.00  3.000
 DEV  H11  C03  C02  109.00  3.000
 DEV  H16  C04  H15  107.87  3.000
 DEV  H16  C04  H14  107.89  3.000
 DEV  H15  C04  H14  108.37  3.000
 DEV  H16  C04  C02  109.87  3.000
 DEV  H15  C04  C02  111.30  3.000
 DEV  H14  C04  C02  111.42  3.000
 DEV  O07  C06  O05  125.77  3.000
 DEV  O07  C06  N08  124.61  3.000
 DEV  O05  C06  N08  109.60  3.000
 DEV  H17  C09  N08  107.17  3.000
 DEV  H17  C09  C31  108.78  3.000
 DEV  N08  C09  C31  111.49  3.000
 DEV  H17  C09  C10  108.35  3.000
 DEV  C31  C09  C10  110.48  3.000
 DEV  N08  C09  C10  110.45  3.000
 DEV  H19  C10  H18  107.87  3.000
 DEV  H19  C10  S11  109.79  3.000
 DEV  H18  C10  S11  109.30  3.000
 DEV  H19  C10  C09  111.03  3.000
 DEV  H18  C10  C09  109.24  3.000
 DEV  S11  C10  C09  109.58  3.000
 DEV  H21  C12  H20  108.07  3.000
 DEV  H21  C12  S11  110.19  3.000
 DEV  H20  C12  S11  109.31  3.000
 DEV  H21  C12  C13  110.69  3.000
 DEV  H20  C12  C13  109.21  3.000
 DEV  S11  C12  C13  109.35  3.000
 DEV  H22  C13  N14  109.05  3.000
 DEV  H22  C13  C12  107.62  3.000
 DEV  N14  C13  C12  109.98  3.000
 DEV  H22  C13  C21  109.35  3.000
 DEV  N14  C13  C21  111.83  3.000
 DEV  C12  C13  C21  108.91  3.000
 DEV  N14  C15  C20  122.51  3.000
 DEV  C20  C15  C16  118.23  3.000
 DEV  N14  C15  C16  119.24  3.000
 DEV  H23  C18  C19  120.78  3.000
 DEV  H23  C18  C17  120.58  3.000
 DEV  C19  C18  C17  118.64  3.000
 DEV  H24  C20  C15  121.07  3.000
 DEV  H24  C20  C19  118.50  3.000
 DEV  C15  C20  C19  120.43  3.000
 DEV  H25  C28  N27  116.60  3.000
 DEV  H25  C28  C29  120.29  3.000
 DEV  N27  C28  C29  123.11  3.000
 DEV  H26  C29  C30  121.24  3.000
 DEV  H26  C29  C28  120.35  3.000
 DEV  C30  C29  C28  118.41  3.000
 DEV  H27  C30  C29  120.37  3.000
 DEV  H27  C30  C25  120.34  3.000
 DEV  C29  C30  C25  119.29  3.000
 DEV  H29  C31  H28  106.86  3.000
 DEV  H29  C31  C32  110.53  3.000
 DEV  H28  C31  C32  110.04  3.000
 DEV  H29  C31  C09  108.48  3.000
 DEV  H28  C31  C09  108.98  3.000
 DEV  C32  C31  C09  111.80  3.000
 DEV  C37  C32  C33  118.51  3.000
 DEV  C33  C32  C31  120.71  3.000
 DEV  C37  C32  C31  120.72  3.000
 DEV  H30  C33  C34  119.55  3.000
 DEV  H30  C33  C32  119.59  3.000
 DEV  C34  C33  C32  120.86  3.000
 DEV  H31  C34  C35  120.06  3.000
 DEV  H31  C34  C33  119.84  3.000
 DEV  C35  C34  C33  120.10  3.000
 DEV  H32  C35  C36  120.22  3.000
 DEV  H32  C35  C34  120.22  3.000
 DEV  C36  C35  C34  119.56  3.000
 DEV  H33  C36  C37  119.87  3.000
 DEV  H33  C36  C35  120.03  3.000
 DEV  C37  C36  C35  120.10  3.000
 DEV  H34  C37  C36  119.69  3.000
 DEV  H34  C37  C32  119.45  3.000
 DEV  C36  C37  C32  120.86  3.000
 DEV  H35  N08  C09  117.43  3.000
 DEV  H35  N08  C06  117.58  3.000
 DEV  C09  N08  C06  122.92  3.000
 DEV  H36  N14  C15  113.79  3.000
 DEV  H36  N14  C13  113.98  3.000
 DEV  C15  N14  C13  120.81  3.000
 DEV  C28  N27  C26  117.94  3.000
 DEV  C06  O05  C02  122.63  3.000
 DEV  C12  S11  C10   98.68  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
 DEV  CONST_01  C19  C20  C15  C16     0.00   0.0  0
 DEV  CONST_02  C19  C18  C17  C16     0.00   0.0  0
 DEV  CONST_03  C20  C15  C16  C17     0.00   0.0  0
 DEV  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 DEV  CONST_05  C28  C29  C30  C25     0.00   0.0  0
 DEV  CONST_06  C28  N27  C26  C25     0.00   0.0  0
 DEV  CONST_07  C29  C28  N27  C26     0.00   0.0  0
 DEV  CONST_08  C29  C30  C25  C26     0.00   0.0  0
 DEV  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 DEV  CONST_10  C18  C19  C20  C15     0.00   0.0  0
 DEV  CONST_11  N27  C28  C29  C30     0.00   0.0  0
 DEV  CONST_12  N27  C26  C25  C30     0.00   0.0  0
 DEV  CONST_13  C35  C36  C37  C32     0.00   0.0  0
 DEV  CONST_14  C35  C34  C33  C32     0.00   0.0  0
 DEV  CONST_15  C36  C37  C32  C33     0.00   0.0  0
 DEV  CONST_16  C36  C35  C34  C33     0.00   0.0  0
 DEV  CONST_17  C37  C36  C35  C34     0.00   0.0  0
 DEV  CONST_18  C37  C32  C33  C34     0.00   0.0  0
 DEV  CONST_19  N14  C15  C16  C17   180.00   0.0  0
 DEV  CONST_20  N14  C15  C20  C19   180.00   0.0  0
 DEV  CONST_21  C29  C30  C25  C24   180.00   0.0  0
 DEV  CONST_22  N27  C26  C25  C24   180.00   0.0  0
 DEV  CONST_23  C36  C37  C32  C31   180.00   0.0  0
 DEV  CONST_24  C34  C33  C32  C31   180.00   0.0  0
 DEV  CONST_25  H24  C20  C15  C16   180.00   0.0  0
 DEV  CONST_26  H23  C18  C17  C16   180.00   0.0  0
 DEV  CONST_27  H3   C19  C18  C17   180.00   0.0  0
 DEV  CONST_28  H2   C17  C18  C19   180.00   0.0  0
 DEV  CONST_29  H26  C29  C30  C25   180.00   0.0  0
 DEV  CONST_30  H25  C28  N27  C26   180.00   0.0  0
 DEV  CONST_31  H27  C30  C25  C26   180.00   0.0  0
 DEV  CONST_32  H1   C16  C17  C18   180.00   0.0  0
 DEV  CONST_33  H7   C26  N27  C28   180.00   0.0  0
 DEV  CONST_34  H33  C36  C37  C32   180.00   0.0  0
 DEV  CONST_35  H31  C34  C33  C32   180.00   0.0  0
 DEV  CONST_36  H34  C37  C32  C33   180.00   0.0  0
 DEV  CONST_37  H32  C35  C34  C33   180.00   0.0  0
 DEV  CONST_38  H30  C33  C34  C35   180.00   0.0  0
 DEV  CONST_42  O22  C21  N23  C24     0.00   0.0  0
 DEV  CONST_43  C13  C21  N23  C24   180.00   0.0  0
 DEV  CONST_44  H4   N23  C21  C13     0.00   0.0  0
 DEV  Var_01    C30  C25  C24  N23  -113.14  30.0  2
 DEV  Var_02    C37  C32  C31  C09   -85.04  30.0  2
 DEV  Var_03    C25  C24  N23  C21   -99.01  30.0  1
 DEV  Var_04    O07  C06  O05  C02    -2.47  30.0  3
 DEV  Var_05    O05  C06  N08  C09  -169.39  30.0  1
 DEV  Var_06    C13  C12  S11  C10   165.74  30.0  3
 DEV  Var_07    H11  C03  C02  C01    65.29  30.0  3
 DEV  Var_08    H14  C04  C02  C01    58.17  30.0  3
 DEV  Var_09    H8   C01  C02  C03   176.07  30.0  3
 DEV  Var_10    H18  C10  S11  C12    44.34  30.0  1

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
 DEV  chir_01  C09  N08  C10  C31  positiv
 DEV  chir_02  C13  N14  C12  C21  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
 DEV  plan-1  C16  0.020
 DEV  plan-1  C17  0.020
 DEV  plan-1  C19  0.020
 DEV  plan-1  C15  0.020
 DEV  plan-1  C18  0.020
 DEV  plan-1  C20  0.020
 DEV  plan-1  N14  0.020
 DEV  plan-1  H1   0.020
 DEV  plan-1  H2   0.020
 DEV  plan-1  H3   0.020
 DEV  plan-1  H23  0.020
 DEV  plan-1  H24  0.020
 DEV  plan-2  C24  0.020
 DEV  plan-2  C25  0.020
 DEV  plan-2  C26  0.020
 DEV  plan-2  C28  0.020
 DEV  plan-2  C29  0.020
 DEV  plan-2  C30  0.020
 DEV  plan-2  N27  0.020
 DEV  plan-2  H7   0.020
 DEV  plan-2  H25  0.020
 DEV  plan-2  H26  0.020
 DEV  plan-2  H27  0.020
 DEV  plan-3  C31  0.020
 DEV  plan-3  C32  0.020
 DEV  plan-3  C33  0.020
 DEV  plan-3  C34  0.020
 DEV  plan-3  C35  0.020
 DEV  plan-3  C36  0.020
 DEV  plan-3  C37  0.020
 DEV  plan-3  H30  0.020
 DEV  plan-3  H31  0.020
 DEV  plan-3  H32  0.020
 DEV  plan-3  H33  0.020
 DEV  plan-3  H34  0.020
 DEV  plan-4  C21  0.020
 DEV  plan-4  N23  0.020
 DEV  plan-4  C24  0.020
 DEV  plan-4  C13  0.020
 DEV  plan-4  H4   0.020
 DEV  plan-4  O22  0.020
 DEV  plan-5  C13  0.020
 DEV  plan-5  C15  0.020
 DEV  plan-5  N14  0.020
 DEV  plan-5  H36  0.020
 DEV  plan-6  C06  0.020
 DEV  plan-6  N08  0.020
 DEV  plan-6  O05  0.020
 DEV  plan-6  O07  0.020

