# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:35:35 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(cc2sccc12)C(=O)Nc3cccc(COC)c3COc4ccc(OC[C@@H]5CCNC5)cc4
#
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
 6X0  6X0  4-ethyl-~{N}-[3-(methoxymethyl)-2-[[4-[[(3~{R})-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide  ligand  70  37  .  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_6X0
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
 6X0  C01  C  CH3   0  -0.663  -4.5086  -2.6497   1.6916
 6X0  C02  C  CH2   0  -0.319  -4.0879  -2.3809   0.2579
 6X0  N03  N  NR5   0  -0.557  -2.6692  -2.0783   0.1425
 6X0  C04  C  CR55  0   0.359  -1.7099  -3.0353   0.0682
 6X0  C05  C  CR15  0  -0.196  -1.6583  -4.4570   0.0567
 6X0  C06  C  CR15  0  -0.471  -0.3699  -4.8773  -0.0486
 6X0  S07  S  S2    0   0.185   0.7926  -3.5895  -0.1414
 6X0  C08  C  CR55  0  -0.191  -0.4692  -2.4210  -0.0344
 6X0  C09  C  CR15  0  -0.416  -0.6750  -1.0356  -0.0248
 6X0  C10  C  CR5   0   0.217  -2.0439  -0.8523   0.0860
 6X0  C11  C  C     0   0.490  -2.7545   0.4314   0.2126
 6X0  O12  O  O     0  -0.459  -3.8143   0.5562   0.8033
 6X0  N13  N  NH1   0  -0.766  -2.0972   1.4730  -0.3673
 6X0  C14  C  CR6   0   0.306  -2.4722   2.8293  -0.2722
 6X0  C15  C  CR16  0  -0.287  -3.7652   3.2300  -0.5867
 6X0  C16  C  CR16  0  -0.251  -4.0909   4.5733  -0.5223
 6X0  C17  C  CR16  0  -0.315  -3.1385   5.5177  -0.1675
 6X0  C18  C  CR6   0  -0.003  -1.8415   5.1266   0.1455
 6X0  C19  C  CR6   0   0.069  -1.5091   3.7684   0.1153
 6X0  C20  C  CH2   0  -0.319  -0.1456   3.2769   0.5102
 6X0  O21  O  O2    0  -0.483   0.5697   2.9189  -0.6687
 6X0  C22  C  CR6   0   0.323   1.4286   1.8679  -0.5963
 6X0  C23  C  CR16  0  -0.328   1.6826   1.1834  -1.7865
 6X0  C24  C  CR16  0  -0.327   2.4738   0.0529  -1.7891
 6X0  C25  C  CR6   0   0.370   3.0325  -0.4297  -0.6024
 6X0  C26  C  CR16  0  -0.366   2.8129   0.2739   0.5755
 6X0  C27  C  CR16  0  -0.355   2.0225   1.4221   0.5755
 6X0  O28  O  O2    0  -0.478   3.7523  -1.5655  -0.6971
 6X0  C29  C  CH2   0  -0.183   4.2670  -2.1482   0.4862
 6X0  C30  C  CH1   0  -0.281   4.9786  -3.4355   0.1189
 6X0  C31  C  CH2   0  -0.478   5.5267  -4.1176   1.3908
 6X0  C32  C  CH2   0  -0.319   7.0625  -4.0363   1.2494
 6X0  N33  N  NH1   0  -0.581   7.3494  -3.0433   0.2212
 6X0  C34  C  CH2   0  -0.329   6.2478  -3.1811  -0.7192
 6X0  C35  C  CH2   0  -0.166  -0.7970   6.1446   0.5310
 6X0  O36  O  O2    0  -0.485  -1.3177   7.4368   0.4346
 6X0  C37  C  CH3   0  -0.397  -0.3882   8.4214   0.8130
 6X0  H1   H  HCH3  0   0.238  -5.5670  -2.9080   1.7231
 6X0  H2   H  HCH3  0   0.230  -3.9487  -3.4818   2.1192
 6X0  H3   H  HCH3  0   0.238  -4.3538  -1.7712   2.3155
 6X0  H4   H  HCH2  0   0.258  -4.2812  -3.2550  -0.3647
 6X0  H5   H  HCH2  0   0.269  -4.6597  -1.5617  -0.1675
 6X0  H6   H  HCR5  0   0.280  -2.5019  -5.1281   0.1236
 6X0  H7   H  HCR5  0   0.299  -0.0237  -5.8992  -0.0788
 6X0  H8   H  HCR5  0   0.266   0.0757  -0.2639  -0.0464
 6X0  H9   H  HNH1  0   0.418  -1.2738   1.2621  -0.9091
 6X0  H10  H  HCR6  0   0.265  -4.5026   2.5032  -0.8963
 6X0  H11  H  HCR6  0   0.261  -5.0952   4.8916  -0.7695
 6X0  H12  H  HCR6  0   0.256  -3.4139   6.5622  -0.1439
 6X0  H13  H  HCH2  0   0.256   0.4140   4.0237   1.0768
 6X0  H14  H  HCH2  0   0.253  -0.2616   2.4076   1.1657
 6X0  H15  H  HCR6  0   0.271   1.2318   1.5277  -2.7091
 6X0  H16  H  HCR6  0   0.267   2.6459  -0.4806  -2.7155
 6X0  H17  H  HCR6  0   0.284   3.2360  -0.0527   1.5156
 6X0  H18  H  HCR6  0   0.287   1.8749   1.9402   1.5141
 6X0  H19  H  HCH2  0   0.216   4.9624  -1.4585   0.9849
 6X0  H20  H  HCH2  0   0.230   3.4537  -2.3552   1.1923
 6X0  H21  H  HCH1  0   0.246   4.2758  -4.0838  -0.4104
 6X0  H22  H  HCH2  0   0.236   5.1869  -3.6010   2.2922
 6X0  H23  H  HCH2  0   0.244   5.1842  -5.1488   1.4763
 6X0  H24  H  HCH2  0   0.238   7.5648  -3.7794   2.1820
 6X0  H25  H  HCH2  0   0.223   7.4564  -5.0034   0.9245
 6X0  H26  H  HNH1  0   0.342   7.3114  -2.1200   0.6379
 6X0  H28  H  HCH2  0   0.232   6.4364  -4.0443  -1.3648
 6X0  H29  H  HCH2  0   0.242   6.1742  -2.3068  -1.3668
 6X0  H30  H  HCH2  0   0.225  -0.4481   5.9466   1.5560
 6X0  H31  H  HCH2  0   0.225   0.0834   6.0306  -0.1199
 6X0  H32  H  HCH3  0   0.239  -0.8781   9.3906   0.7328
 6X0  H33  H  HCH3  0   0.208  -0.0472   8.2879   1.8463
 6X0  H34  H  HCH3  0   0.208   0.4947   8.4236   0.1634

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
 6X0  C16  C17  aromatic  1.387  0.020  1.387
 6X0  C16  C15  aromatic  1.384  0.020  1.384
 6X0  C17  C18  aromatic  1.390  0.020  1.390
 6X0  C15  C14  aromatic  1.390  0.020  1.390
 6X0  C18  C35  single    1.509  0.020  1.509
 6X0  C18  C19  aromatic  1.399  0.020  1.399
 6X0  C35  O36  single    1.397  0.020  1.397
 6X0  C14  C19  aromatic  1.400  0.020  1.400
 6X0  C14  N13  single    1.410  0.020  1.410
 6X0  C19  C20  single    1.502  0.020  1.502
 6X0  O36  C37  single    1.406  0.020  1.406
 6X0  O12  C11  double    1.220  0.020  1.220
 6X0  C01  C02  single    1.518  0.020  1.518
 6X0  O21  C20  single    1.425  0.020  1.425
 6X0  O21  C22  single    1.359  0.020  1.359
 6X0  C11  N13  single    1.361  0.020  1.361
 6X0  C11  C10  single    1.473  0.020  1.473
 6X0  C02  N03  single    1.455  0.020  1.455
 6X0  C27  C22  aromatic  1.387  0.020  1.387
 6X0  C27  C26  aromatic  1.394  0.020  1.394
 6X0  C22  C23  aromatic  1.396  0.020  1.396
 6X0  C10  N03  aromatic  1.377  0.020  1.377
 6X0  C10  C09  aromatic  1.386  0.020  1.386
 6X0  N03  C04  aromatic  1.357  0.020  1.357
 6X0  C26  C25  aromatic  1.389  0.020  1.389
 6X0  C23  C24  aromatic  1.380  0.020  1.380
 6X0  C09  C08  aromatic  1.401  0.020  1.401
 6X0  C04  C08  aromatic  1.388  0.020  1.388
 6X0  C04  C05  aromatic  1.423  0.020  1.423
 6X0  C25  C24  aromatic  1.398  0.020  1.398
 6X0  C25  O28  single    1.348  0.020  1.348
 6X0  C08  S07  aromatic  1.723  0.020  1.723
 6X0  C05  C06  aromatic  1.359  0.020  1.359
 6X0  C29  O28  single    1.416  0.020  1.416
 6X0  C29  C30  single    1.516  0.020  1.516
 6X0  C06  S07  aromatic  1.737  0.020  1.737
 6X0  C31  C30  single    1.544  0.020  1.544
 6X0  C31  C32  single    1.544  0.020  1.544
 6X0  C30  C34  single    1.542  0.020  1.542
 6X0  C32  N33  single    1.458  0.020  1.458
 6X0  C34  N33  single    1.455  0.020  1.455
 6X0  C01  H1   single    0.970  0.020  1.090
 6X0  C01  H2   single    0.970  0.020  1.090
 6X0  C01  H3   single    0.970  0.020  1.090
 6X0  C02  H4   single    0.970  0.020  1.090
 6X0  C02  H5   single    0.970  0.020  1.090
 6X0  C05  H6   single    0.930  0.020  1.080
 6X0  C06  H7   single    0.930  0.020  1.080
 6X0  C09  H8   single    0.930  0.020  1.080
 6X0  N13  H9   single    0.860  0.020  1.020
 6X0  C15  H10  single    0.930  0.020  1.080
 6X0  C16  H11  single    0.930  0.020  1.080
 6X0  C17  H12  single    0.930  0.020  1.080
 6X0  C20  H13  single    0.970  0.020  1.090
 6X0  C20  H14  single    0.970  0.020  1.090
 6X0  C23  H15  single    0.930  0.020  1.080
 6X0  C24  H16  single    0.930  0.020  1.080
 6X0  C26  H17  single    0.930  0.020  1.080
 6X0  C27  H18  single    0.930  0.020  1.080
 6X0  C29  H19  single    0.970  0.020  1.090
 6X0  C29  H20  single    0.970  0.020  1.090
 6X0  C30  H21  single    0.970  0.020  1.090
 6X0  C31  H22  single    0.970  0.020  1.090
 6X0  C31  H23  single    0.970  0.020  1.090
 6X0  C32  H24  single    0.970  0.020  1.090
 6X0  C32  H25  single    0.970  0.020  1.090
 6X0  N33  H26  single    0.890  0.020  1.040
 6X0  C34  H28  single    0.970  0.020  1.090
 6X0  C34  H29  single    0.970  0.020  1.090
 6X0  C35  H30  single    0.970  0.020  1.090
 6X0  C35  H31  single    0.970  0.020  1.090
 6X0  C37  H32  single    0.970  0.020  1.090
 6X0  C37  H33  single    0.970  0.020  1.090
 6X0  C37  H34  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
 6X0  H3   C01  H2   108.54  3.000
 6X0  H3   C01  H1   108.23  3.000
 6X0  H2   C01  H1   107.85  3.000
 6X0  H3   C01  C02  111.04  3.000
 6X0  H2   C01  C02  111.30  3.000
 6X0  H1   C01  C02  109.78  3.000
 6X0  H5   C02  H4   106.72  3.000
 6X0  H5   C02  N03  108.99  3.000
 6X0  H4   C02  N03  107.11  3.000
 6X0  H5   C02  C01  110.95  3.000
 6X0  H4   C02  C01  110.37  3.000
 6X0  N03  C02  C01  112.45  3.000
 6X0  C10  N03  C04  107.73  3.000
 6X0  C04  N03  C02  123.15  3.000
 6X0  C10  N03  C02  129.12  3.000
 6X0  C08  C04  C05  114.15  3.000
 6X0  C05  C04  N03  136.95  3.000
 6X0  C08  C04  N03  108.89  3.000
 6X0  H6   C05  C06  123.57  3.000
 6X0  H6   C05  C04  126.31  3.000
 6X0  C06  C05  C04  110.12  3.000
 6X0  H7   C06  S07  119.05  3.000
 6X0  H7   C06  C05  126.80  3.000
 6X0  S07  C06  C05  114.15  3.000
 6X0  C08  S07  C06   90.54  3.000
 6X0  C09  C08  S07  141.15  3.000
 6X0  S07  C08  C04  111.04  3.000
 6X0  C09  C08  C04  107.81  3.000
 6X0  H8   C09  C10  126.55  3.000
 6X0  H8   C09  C08  127.32  3.000
 6X0  C10  C09  C08  106.06  3.000
 6X0  C11  C10  C09  126.79  3.000
 6X0  C09  C10  N03  109.51  3.000
 6X0  C11  C10  N03  123.59  3.000
 6X0  N13  C11  O12  123.19  3.000
 6X0  N13  C11  C10  113.41  3.000
 6X0  O12  C11  C10  123.38  3.000
 6X0  H9   N13  C14  117.05  3.000
 6X0  H9   N13  C11  117.59  3.000
 6X0  C14  N13  C11  125.36  3.000
 6X0  C19  C14  C15  120.62  3.000
 6X0  C19  C14  N13  118.75  3.000
 6X0  C15  C14  N13  120.62  3.000
 6X0  H10  C15  C16  120.37  3.000
 6X0  H10  C15  C14  120.38  3.000
 6X0  C16  C15  C14  119.23  3.000
 6X0  H11  C16  C17  119.69  3.000
 6X0  H11  C16  C15  119.56  3.000
 6X0  C17  C16  C15  120.74  3.000
 6X0  H12  C17  C18  120.31  3.000
 6X0  H12  C17  C16  119.25  3.000
 6X0  C18  C17  C16  120.43  3.000
 6X0  C35  C18  C19  119.75  3.000
 6X0  C19  C18  C17  119.34  3.000
 6X0  C35  C18  C17  120.91  3.000
 6X0  C20  C19  C18  121.86  3.000
 6X0  C20  C19  C14  118.54  3.000
 6X0  C18  C19  C14  119.60  3.000
 6X0  H14  C20  H13  106.66  3.000
 6X0  H14  C20  O21  110.43  3.000
 6X0  H13  C20  O21  110.12  3.000
 6X0  H14  C20  C19  108.72  3.000
 6X0  H13  C20  C19  112.20  3.000
 6X0  O21  C20  C19  108.69  3.000
 6X0  C22  O21  C20  117.87  3.000
 6X0  C27  C22  C23  118.98  3.000
 6X0  C23  C22  O21  116.66  3.000
 6X0  C27  C22  O21  124.33  3.000
 6X0  H15  C23  C24  119.83  3.000
 6X0  H15  C23  C22  119.64  3.000
 6X0  C24  C23  C22  120.50  3.000
 6X0  H16  C24  C25  119.52  3.000
 6X0  H16  C24  C23  119.76  3.000
 6X0  C25  C24  C23  120.70  3.000
 6X0  O28  C25  C26  124.79  3.000
 6X0  O28  C25  C24  116.41  3.000
 6X0  C26  C25  C24  118.80  3.000
 6X0  H17  C26  C27  118.07  3.000
 6X0  H17  C26  C25  121.48  3.000
 6X0  C27  C26  C25  120.45  3.000
 6X0  H18  C27  C26  118.15  3.000
 6X0  H18  C27  C22  121.35  3.000
 6X0  C26  C27  C22  120.49  3.000
 6X0  C29  O28  C25  118.83  3.000
 6X0  H20  C29  H19  107.19  3.000
 6X0  H20  C29  C30  110.10  3.000
 6X0  H19  C29  C30  110.23  3.000
 6X0  H20  C29  O28  110.25  3.000
 6X0  H19  C29  O28  110.55  3.000
 6X0  C30  C29  O28  108.52  3.000
 6X0  H21  C30  C34  111.34  3.000
 6X0  H21  C30  C31  111.43  3.000
 6X0  C34  C30  C31  103.20  3.000
 6X0  H21  C30  C29  108.61  3.000
 6X0  C34  C30  C29  112.20  3.000
 6X0  C31  C30  C29  110.01  3.000
 6X0  H23  C31  H22  106.55  3.000
 6X0  H23  C31  C32  111.68  3.000
 6X0  H22  C31  C32  111.09  3.000
 6X0  H23  C31  C30  111.78  3.000
 6X0  H22  C31  C30  111.11  3.000
 6X0  C32  C31  C30  104.74  3.000
 6X0  H25  C32  H24  107.25  3.000
 6X0  H25  C32  N33  108.78  3.000
 6X0  H24  C32  N33  110.62  3.000
 6X0  H25  C32  C31  109.81  3.000
 6X0  H24  C32  C31  113.10  3.000
 6X0  N33  C32  C31  107.22  3.000
 6X0  H26  N33  C34  108.88  3.000
 6X0  H26  N33  C32  108.85  3.000
 6X0  C34  N33  C32  104.02  3.000
 6X0  H29  C34  H28  107.08  3.000
 6X0  H29  C34  N33  111.04  3.000
 6X0  H28  C34  N33  109.00  3.000
 6X0  H29  C34  C30  113.54  3.000
 6X0  H28  C34  C30  109.41  3.000
 6X0  N33  C34  C30  106.71  3.000
 6X0  H31  C35  H30  106.18  3.000
 6X0  H31  C35  O36  110.69  3.000
 6X0  H30  C35  O36  110.41  3.000
 6X0  H31  C35  C18  109.44  3.000
 6X0  H30  C35  C18  109.64  3.000
 6X0  O36  C35  C18  110.40  3.000
 6X0  C37  O36  C35  112.52  3.000
 6X0  H34  C37  H33  107.96  3.000
 6X0  H34  C37  H32  108.48  3.000
 6X0  H33  C37  H32  108.53  3.000
 6X0  H34  C37  O36  111.99  3.000
 6X0  H33  C37  O36  111.96  3.000
 6X0  H32  C37  O36  107.82  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
 6X0  CONST_01  C08  C09  C10  N03     0.00   0.0  0
 6X0  CONST_02  C09  C08  C04  N03     0.00   0.0  0
 6X0  CONST_03  S07  C08  C04  N03   180.00   0.0  0
 6X0  CONST_04  C06  C05  C04  N03   180.00   0.0  0
 6X0  CONST_05  C09  C10  N03  C04     0.00   0.0  0
 6X0  CONST_06  C10  C09  C08  C04     0.00   0.0  0
 6X0  CONST_07  C06  S07  C08  C04     0.00   0.0  0
 6X0  CONST_08  S07  C06  C05  C04     0.00   0.0  0
 6X0  CONST_09  C10  N03  C04  C05   180.00   0.0  0
 6X0  CONST_10  C09  C08  C04  C05   180.00   0.0  0
 6X0  CONST_11  S07  C08  C04  C05     0.00   0.0  0
 6X0  CONST_12  C08  S07  C06  C05     0.00   0.0  0
 6X0  CONST_13  C08  C04  C05  C06     0.00   0.0  0
 6X0  CONST_14  C09  C08  S07  C06   180.00   0.0  0
 6X0  CONST_15  C10  C09  C08  S07   180.00   0.0  0
 6X0  CONST_16  C10  N03  C04  C08     0.00   0.0  0
 6X0  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 6X0  CONST_18  C17  C18  C19  C14     0.00   0.0  0
 6X0  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 6X0  CONST_20  C18  C19  C14  C15     0.00   0.0  0
 6X0  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 6X0  CONST_22  C19  C14  C15  C16     0.00   0.0  0
 6X0  CONST_23  C25  C26  C27  C22     0.00   0.0  0
 6X0  CONST_24  C25  C24  C23  C22     0.00   0.0  0
 6X0  CONST_25  C26  C27  C22  C23     0.00   0.0  0
 6X0  CONST_26  C26  C25  C24  C23     0.00   0.0  0
 6X0  CONST_27  C27  C22  C23  C24     0.00   0.0  0
 6X0  CONST_28  C27  C26  C25  C24     0.00   0.0  0
 6X0  CONST_29  C09  C10  N03  C02   180.00   0.0  0
 6X0  CONST_30  C08  C04  N03  C02   180.00   0.0  0
 6X0  CONST_31  C05  C04  N03  C02     0.00   0.0  0
 6X0  CONST_32  C11  C10  N03  C04   180.00   0.0  0
 6X0  CONST_33  C11  C10  C09  C08   180.00   0.0  0
 6X0  CONST_34  C16  C15  C14  N13   180.00   0.0  0
 6X0  CONST_35  C18  C19  C14  N13   180.00   0.0  0
 6X0  CONST_36  C35  C18  C19  C14   180.00   0.0  0
 6X0  CONST_37  C20  C19  C14  C15   180.00   0.0  0
 6X0  CONST_38  C35  C18  C17  C16   180.00   0.0  0
 6X0  CONST_39  C20  C19  C18  C17   180.00   0.0  0
 6X0  CONST_40  C26  C27  C22  O21   180.00   0.0  0
 6X0  CONST_41  C24  C23  C22  O21   180.00   0.0  0
 6X0  CONST_42  O28  C25  C24  C23   180.00   0.0  0
 6X0  CONST_43  O28  C25  C26  C27   180.00   0.0  0
 6X0  CONST_44  H8   C09  C10  N03   180.00   0.0  0
 6X0  CONST_45  H6   C05  C04  N03     0.00   0.0  0
 6X0  CONST_46  H7   C06  C05  C04   180.00   0.0  0
 6X0  CONST_47  H11  C16  C15  C14   180.00   0.0  0
 6X0  CONST_48  H12  C17  C16  C15   180.00   0.0  0
 6X0  CONST_49  H10  C15  C16  C17   180.00   0.0  0
 6X0  CONST_50  H17  C26  C27  C22   180.00   0.0  0
 6X0  CONST_51  H16  C24  C23  C22   180.00   0.0  0
 6X0  CONST_52  H18  C27  C22  C23   180.00   0.0  0
 6X0  CONST_53  H15  C23  C24  C25   180.00   0.0  0
 6X0  CONST_54  C14  N13  C11  C10   180.00   0.0  0
 6X0  CONST_58  C14  N13  C11  O12     0.00   0.0  0
 6X0  Var_01    N33  C32  C31  C30    16.13  30.0  1
 6X0  Var_02    C32  N33  C34  C30    38.50  30.0  1
 6X0  Var_03    C34  N33  C32  C31   -33.76  30.0  1
 6X0  Var_04    C10  N03  C02  C01   -96.50  30.0  2
 6X0  Var_05    O12  C11  C10  N03    25.56  30.0  2
 6X0  Var_06    O21  C20  C19  C14    75.72  30.0  2
 6X0  Var_07    O36  C35  C18  C17    -3.55  30.0  2
 6X0  Var_08    C27  C22  O21  C20   -24.00  30.0  2
 6X0  Var_09    C30  C29  O28  C25   177.54  30.0  2
 6X0  Var_10    H1   C01  C02  N03  -177.85  30.0  3
 6X0  Var_11    H32  C37  O36  C35  -178.65  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
 6X0  chir_01  C30  C29  C31  C34  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
 6X0  plan-1  N13  0.020
 6X0  plan-1  C14  0.020
 6X0  plan-1  C15  0.020
 6X0  plan-1  C16  0.020
 6X0  plan-1  C17  0.020
 6X0  plan-1  C18  0.020
 6X0  plan-1  C19  0.020
 6X0  plan-1  C20  0.020
 6X0  plan-1  C35  0.020
 6X0  plan-1  H10  0.020
 6X0  plan-1  H11  0.020
 6X0  plan-1  H12  0.020
 6X0  plan-2  O21  0.020
 6X0  plan-2  C22  0.020
 6X0  plan-2  C23  0.020
 6X0  plan-2  C24  0.020
 6X0  plan-2  C25  0.020
 6X0  plan-2  C26  0.020
 6X0  plan-2  C27  0.020
 6X0  plan-2  O28  0.020
 6X0  plan-2  H15  0.020
 6X0  plan-2  H16  0.020
 6X0  plan-2  H17  0.020
 6X0  plan-2  H18  0.020
 6X0  plan-3  C02  0.020
 6X0  plan-3  N03  0.020
 6X0  plan-3  C04  0.020
 6X0  plan-3  C05  0.020
 6X0  plan-3  C06  0.020
 6X0  plan-3  S07  0.020
 6X0  plan-3  C08  0.020
 6X0  plan-3  C09  0.020
 6X0  plan-3  C10  0.020
 6X0  plan-3  C11  0.020
 6X0  plan-3  H6   0.020
 6X0  plan-3  H7   0.020
 6X0  plan-3  H8   0.020
 6X0  plan-4  C10  0.020
 6X0  plan-4  C11  0.020
 6X0  plan-4  O12  0.020
 6X0  plan-4  N13  0.020
 6X0  plan-4  C14  0.020
 6X0  plan-4  H9   0.020

