# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 03:39:06 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)Oc3ccc4C(=CC(=O)Oc4c3)C
#
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
 GUM  GUM  '4-methyl-2-oxo-2H-chromen-7-yl 2-(acetylamino)-4-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-2-deoxy-beta-D-glucopyranoside'  ligand  75  41  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GUM
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
 GUM  O1    O  O     0  -0.469  -2.4175   0.1165   5.0322
 GUM  C2    C  CR16  0  -0.318   0.9815  -0.5897   6.1304
 GUM  O2    O  OC    0  -0.439  -4.3266   0.4591   6.0503
 GUM  C3    C  CR16  0  -0.330   1.6128  -0.6656   4.9120
 GUM  C4    C  CR6   0   0.373   0.8800  -0.4778   3.7338
 GUM  C5    C  CR16  0  -0.438  -0.4826  -0.2237   3.7850
 GUM  C6    C  CR66  0   0.412  -1.0904  -0.1383   5.0303
 GUM  C7    C  CR16  0  -0.553  -2.4425   0.0456   7.4181
 GUM  C8    C  CR6   0   0.271  -1.1175  -0.2156   7.4647
 GUM  C1    C  CR66  0  -0.054  -0.3895  -0.3163   6.2221
 GUM  C9    C  CR6   0   0.549  -3.1493   0.2244   6.1738
 GUM  C10   C  CH3   0  -0.748  -0.4070  -0.3992   8.7630
 GUM  O3    O  O2    0  -0.482   1.5862  -0.5716   2.5872
 GUM  C11   C  CH1   0   0.310   1.0817  -0.0056   1.4208
 GUM  C12   C  CH1   0  -0.177   2.2367   0.1760   0.4413
 GUM  C13   C  CH1   0   0.034   1.6907   0.6846  -0.8992
 GUM  C14   C  CH1   0   0.023   0.5482  -0.1962  -1.3973
 GUM  C15   C  CH1   0  -0.012  -0.4873  -0.3684  -0.2769
 GUM  O4    O  O2    0  -0.490   0.1459  -0.8831   0.8794
 GUM  N1    N  NH1   0  -0.643   3.2229   1.0909   0.9513
 GUM  C16   C  CH2   0  -0.167  -1.6087  -1.3210  -0.6247
 GUM  O5    O  OH1   0  -0.664  -2.5834  -1.2356   0.3869
 GUM  C17   C  C     0   0.517   4.3943   0.7083   1.5148
 GUM  O6    O  O     0  -0.484   4.7879  -0.4454   1.5129
 GUM  C18   C  CH3   0  -0.787   5.1660   1.8363   2.1523
 GUM  O7    O  O2    0  -0.497  -0.0645   0.4597  -2.4875
 GUM  O8    O  OH1   0  -0.644   2.6925   0.7170  -1.8733
 GUM  C19   C  CH1   0   0.332  -0.2657  -0.2577  -3.6462
 GUM  C20   C  CH1   0  -0.155  -1.3752   0.4423  -4.4432
 GUM  C21   C  CH1   0   0.033  -1.5279  -0.2328  -5.8005
 GUM  C22   C  CH1   0  -0.001  -0.1769  -0.3502  -6.4999
 GUM  C23   C  CH1   0  -0.027   0.8355  -1.0253  -5.5676
 GUM  O9    O  O2    0  -0.475   0.9273  -0.2780  -4.3727
 GUM  N2    N  NH1   0  -0.632  -2.6205   0.4117  -3.7222
 GUM  O10   O  OH1   0  -0.673  -0.3920  -1.0959  -7.6773
 GUM  C24   C  CH2   0  -0.156   2.2150  -1.1007  -6.1832
 GUM  O11   O  OH1   0  -0.666   3.0519  -1.8599  -5.3469
 GUM  C25   C  C     0   0.516  -3.0815   1.4173  -2.9476
 GUM  O12   O  O     0  -0.490  -2.5439   2.5104  -2.8784
 GUM  C26   C  CH3   0  -0.788  -4.3099   1.0683  -2.1424
 GUM  O13   O  OH1   0  -0.662  -2.4456   0.5098  -6.5570
 GUM  H2    H  HCR6  0   0.276   1.5615  -0.7359   7.0315
 GUM  H3    H  HCR6  0   0.278   2.6748  -0.8624   4.8524
 GUM  H5    H  HCR6  0   0.307  -1.0912  -0.1224   2.8966
 GUM  H7    H  HCR6  0   0.281  -3.0296   0.1316   8.3224
 GUM  H101  H  HCH3  0   0.269  -1.0954  -0.3264   9.6018
 GUM  H102  H  HCH3  0   0.265   0.0828  -1.3732   8.8035
 GUM  H103  H  HCH3  0   0.266   0.3701   0.3562   8.8912
 GUM  H11   H  HCH1  0   0.219   0.6143   0.9698   1.6448
 GUM  H12   H  HCH1  0   0.284   2.7137  -0.7952   0.2881
 GUM  H13   H  HCH1  0   0.215   1.2698   1.6910  -0.7311
 GUM  H14   H  HCH1  0   0.251   0.9475  -1.1772  -1.6882
 GUM  H15   H  HCH1  0   0.234  -0.9203   0.6227  -0.0621
 GUM  HN1   H  HNH1  0   0.406   2.9465   2.0562   1.0558
 GUM  H161  H  HCH2  0   0.201  -2.0217  -1.0456  -1.5997
 GUM  H162  H  HCH2  0   0.216  -1.2008  -2.3363  -0.7213
 GUM  HO5   H  HOH1  0   0.460  -3.3005  -1.8359   0.1637
 GUM  H181  H  HCH3  0   0.264   6.1861   1.5262   2.3618
 GUM  H182  H  HCH3  0   0.261   5.1862   2.7234   1.5196
 GUM  H183  H  HCH3  0   0.271   4.6910   2.1181   3.0937
 GUM  HO8   H  HOH1  0   0.451   3.3760   1.3282  -1.5771
 GUM  H19   H  HCH1  0   0.185  -0.5807  -1.2966  -3.4287
 GUM  H20   H  HCH1  0   0.273  -1.0840   1.4861  -4.5905
 GUM  H21   H  HCH1  0   0.212  -1.9001  -1.2602  -5.6373
 GUM  H22   H  HCH1  0   0.229   0.1826   0.6628  -6.7317
 GUM  H23   H  HCH1  0   0.222   0.4860  -2.0492  -5.3522
 GUM  HN2   H  HNH1  0   0.401  -3.1456  -0.4490  -3.7392
 GUM  HOA   H  HOH1  0   0.464   0.2167  -0.7962  -8.3579
 GUM  H241  H  HCH2  0   0.202   2.1241  -1.5556  -7.1770
 GUM  H242  H  HCH2  0   0.199   2.5950  -0.0800  -6.3305
 GUM  HOB   H  HOH1  0   0.456   3.9106  -1.9293  -5.7731
 GUM  H261  H  HCH3  0   0.264  -4.9084   1.9590  -1.9653
 GUM  H262  H  HCH3  0   0.254  -4.9314   0.3130  -2.6218
 GUM  H263  H  HCH3  0   0.265  -4.0017   0.6738  -1.1711
 GUM  HOD   H  HOH1  0   0.452  -2.5396   0.0763  -7.4121

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
 GUM  O1   C6    aromatic  1.351  0.020  1.351
 GUM  O1   C9    aromatic  1.360  0.020  1.360
 GUM  C2   C3    aromatic  1.374  0.020  1.374
 GUM  C2   C1    aromatic  1.401  0.020  1.401
 GUM  C2   H2    single    0.930  0.020  1.080
 GUM  O2   C9    double    1.207  0.020  1.207
 GUM  C3   C4    aromatic  1.400  0.020  1.400
 GUM  C3   H3    single    0.930  0.020  1.080
 GUM  C4   C5    aromatic  1.387  0.020  1.387
 GUM  C4   O3    single    1.350  0.020  1.350
 GUM  C5   C6    aromatic  1.388  0.020  1.388
 GUM  C5   H5    single    0.930  0.020  1.080
 GUM  C6   C1    aromatic  1.394  0.020  1.394
 GUM  C7   C8    aromatic  1.351  0.020  1.351
 GUM  C7   C9    aromatic  1.442  0.020  1.442
 GUM  C7   H7    single    0.930  0.020  1.080
 GUM  C8   C1    aromatic  1.444  0.020  1.444
 GUM  C8   C10   single    1.491  0.020  1.491
 GUM  C10  H101  single    0.970  0.020  1.090
 GUM  C10  H102  single    0.970  0.020  1.090
 GUM  C10  H103  single    0.970  0.020  1.090
 GUM  O3   C11   single    1.391  0.020  1.391
 GUM  C11  C12   single    1.525  0.020  1.525
 GUM  C11  O4    single    1.392  0.020  1.392
 GUM  C11  H11   single    0.970  0.020  1.090
 GUM  C12  C13   single    1.534  0.020  1.534
 GUM  C12  N1    single    1.439  0.020  1.439
 GUM  C12  H12   single    0.970  0.020  1.090
 GUM  C13  C14   single    1.526  0.020  1.526
 GUM  C13  O8    single    1.398  0.020  1.398
 GUM  C13  H13   single    0.970  0.020  1.090
 GUM  C14  C15   single    1.535  0.020  1.535
 GUM  C14  O7    single    1.412  0.020  1.412
 GUM  C14  H14   single    0.970  0.020  1.090
 GUM  C15  O4    single    1.415  0.020  1.415
 GUM  C15  C16   single    1.512  0.020  1.512
 GUM  C15  H15   single    0.970  0.020  1.090
 GUM  N1   C17   single    1.355  0.020  1.355
 GUM  N1   HN1   single    0.860  0.020  1.020
 GUM  C16  O5    single    1.407  0.020  1.407
 GUM  C16  H161  single    0.970  0.020  1.090
 GUM  C16  H162  single    0.970  0.020  1.090
 GUM  O5   HO5   single    0.850  0.020  0.980
 GUM  C17  O6    double    1.219  0.020  1.219
 GUM  C17  C18   single    1.508  0.020  1.508
 GUM  C18  H181  single    0.970  0.020  1.090
 GUM  C18  H182  single    0.970  0.020  1.090
 GUM  C18  H183  single    0.970  0.020  1.090
 GUM  O7   C19   single    1.378  0.020  1.378
 GUM  O8   HO8   single    0.850  0.020  0.980
 GUM  C19  C20   single    1.535  0.020  1.535
 GUM  C19  O9    single    1.397  0.020  1.397
 GUM  C19  H19   single    0.970  0.020  1.090
 GUM  C20  C21   single    1.524  0.020  1.524
 GUM  C20  N2    single    1.439  0.020  1.439
 GUM  C20  H20   single    0.970  0.020  1.090
 GUM  C21  C22   single    1.526  0.020  1.526
 GUM  C21  O13   single    1.402  0.020  1.402
 GUM  C21  H21   single    0.970  0.020  1.090
 GUM  C22  C23   single    1.533  0.020  1.533
 GUM  C22  O10   single    1.410  0.020  1.410
 GUM  C22  H22   single    0.970  0.020  1.090
 GUM  C23  O9    single    1.412  0.020  1.412
 GUM  C23  C24   single    1.512  0.020  1.512
 GUM  C23  H23   single    0.970  0.020  1.090
 GUM  N2   C25   single    1.351  0.020  1.351
 GUM  N2   HN2   single    0.860  0.020  1.020
 GUM  O10  HOA   single    0.850  0.020  0.980
 GUM  C24  O11   single    1.406  0.020  1.406
 GUM  C24  H241  single    0.970  0.020  1.090
 GUM  C24  H242  single    0.970  0.020  1.090
 GUM  O11  HOB   single    0.850  0.020  0.980
 GUM  C25  O12   double    1.220  0.020  1.220
 GUM  C25  C26   single    1.510  0.020  1.510
 GUM  C26  H261  single    0.970  0.020  1.090
 GUM  C26  H262  single    0.970  0.020  1.090
 GUM  C26  H263  single    0.970  0.020  1.090
 GUM  O13  HOD   single    0.850  0.020  0.980

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
 GUM  C9    O1   C6    122.99  3.000
 GUM  H2    C2   C1    119.78  3.000
 GUM  H2    C2   C3    119.00  3.000
 GUM  C1    C2   C3    121.22  3.000
 GUM  H3    C3   C4    119.47  3.000
 GUM  H3    C3   C2    120.65  3.000
 GUM  C4    C3   C2    119.88  3.000
 GUM  O3    C4   C5    123.92  3.000
 GUM  O3    C4   C3    115.57  3.000
 GUM  C5    C4   C3    120.51  3.000
 GUM  H5    C5   C6    118.99  3.000
 GUM  H5    C5   C4    122.66  3.000
 GUM  C6    C5   C4    118.32  3.000
 GUM  C1    C6   C5    122.61  3.000
 GUM  C1    C6   O1    121.11  3.000
 GUM  C5    C6   O1    116.28  3.000
 GUM  H7    C7   C9    116.46  3.000
 GUM  H7    C7   C8    121.25  3.000
 GUM  C9    C7   C8    122.29  3.000
 GUM  C10   C8   C1    120.03  3.000
 GUM  C10   C8   C7    121.40  3.000
 GUM  C1    C8   C7    118.57  3.000
 GUM  C8    C1   C6    118.26  3.000
 GUM  C8    C1   C2    124.29  3.000
 GUM  C6    C1   C2    117.45  3.000
 GUM  C7    C9   O2    126.19  3.000
 GUM  C7    C9   O1    116.78  3.000
 GUM  O2    C9   O1    117.02  3.000
 GUM  H103  C10  H102  107.10  3.000
 GUM  H103  C10  H101  108.28  3.000
 GUM  H102  C10  H101  108.38  3.000
 GUM  H103  C10  C8    110.87  3.000
 GUM  H102  C10  C8    110.86  3.000
 GUM  H101  C10  C8    111.20  3.000
 GUM  C11   O3   C4    119.62  3.000
 GUM  H11   C11  O4    110.54  3.000
 GUM  H11   C11  C12   110.21  3.000
 GUM  O4    C11  C12   109.53  3.000
 GUM  H11   C11  O3    110.04  3.000
 GUM  O4    C11  O3    108.26  3.000
 GUM  C12   C11  O3    108.19  3.000
 GUM  H12   C12  N1    108.40  3.000
 GUM  H12   C12  C13   109.11  3.000
 GUM  N1    C12  C13   110.06  3.000
 GUM  H12   C12  C11   108.35  3.000
 GUM  N1    C12  C11   111.54  3.000
 GUM  C13   C12  C11   109.33  3.000
 GUM  H13   C13  O8    110.99  3.000
 GUM  H13   C13  C14   106.89  3.000
 GUM  O8    C13  C14   108.82  3.000
 GUM  H13   C13  C12   107.75  3.000
 GUM  O8    C13  C12   111.20  3.000
 GUM  C14   C13  C12   111.12  3.000
 GUM  H14   C14  O7    111.60  3.000
 GUM  H14   C14  C15   109.77  3.000
 GUM  O7    C14  C15   108.83  3.000
 GUM  H14   C14  C13   109.26  3.000
 GUM  O7    C14  C13   107.98  3.000
 GUM  C15   C14  C13   109.36  3.000
 GUM  H15   C15  C16   108.65  3.000
 GUM  H15   C15  O4    110.08  3.000
 GUM  C16   C15  O4    106.90  3.000
 GUM  H15   C15  C14   107.83  3.000
 GUM  C16   C15  C14   113.77  3.000
 GUM  O4    C15  C14   109.59  3.000
 GUM  C15   O4   C11   112.91  3.000
 GUM  HN1   N1   C17   117.62  3.000
 GUM  HN1   N1   C12   117.20  3.000
 GUM  C17   N1   C12   124.09  3.000
 GUM  H162  C16  H161  107.12  3.000
 GUM  H162  C16  O5    112.11  3.000
 GUM  H161  C16  O5    111.34  3.000
 GUM  H162  C16  C15   109.10  3.000
 GUM  H161  C16  C15   109.05  3.000
 GUM  O5    C16  C15   108.07  3.000
 GUM  HO5   O5   C16   108.17  3.000
 GUM  C18   C17  O6    122.91  3.000
 GUM  C18   C17  N1    114.02  3.000
 GUM  O6    C17  N1    123.07  3.000
 GUM  H183  C18  H182  107.38  3.000
 GUM  H183  C18  H181  108.41  3.000
 GUM  H182  C18  H181  109.07  3.000
 GUM  H183  C18  C17   109.57  3.000
 GUM  H182  C18  C17   111.90  3.000
 GUM  H181  C18  C17   110.39  3.000
 GUM  C19   O7   C14   118.09  3.000
 GUM  HO8   O8   C13   107.99  3.000
 GUM  H19   C19  O9    109.36  3.000
 GUM  H19   C19  C20   108.92  3.000
 GUM  O9    C19  C20   110.73  3.000
 GUM  H19   C19  O7    111.40  3.000
 GUM  O9    C19  O7    108.68  3.000
 GUM  C20   C19  O7    107.75  3.000
 GUM  H20   C20  N2    108.55  3.000
 GUM  H20   C20  C21   109.25  3.000
 GUM  N2    C20  C21   110.49  3.000
 GUM  H20   C20  C19   108.22  3.000
 GUM  N2    C20  C19   110.83  3.000
 GUM  C21   C20  C19   109.45  3.000
 GUM  H21   C21  O13   110.59  3.000
 GUM  H21   C21  C22   107.13  3.000
 GUM  O13   C21  C22   111.89  3.000
 GUM  H21   C21  C20   108.32  3.000
 GUM  O13   C21  C20   108.15  3.000
 GUM  C22   C21  C20   110.71  3.000
 GUM  H22   C22  O10   111.16  3.000
 GUM  H22   C22  C23   108.54  3.000
 GUM  O10   C22  C23   112.06  3.000
 GUM  H22   C22  C21   108.38  3.000
 GUM  O10   C22  C21   106.76  3.000
 GUM  C23   C22  C21   109.87  3.000
 GUM  H23   C23  C24   108.80  3.000
 GUM  H23   C23  O9    110.27  3.000
 GUM  C24   C23  O9    108.15  3.000
 GUM  H23   C23  C22   108.56  3.000
 GUM  C24   C23  C22   112.14  3.000
 GUM  O9    C23  C22   108.93  3.000
 GUM  C23   O9   C19   113.09  3.000
 GUM  HN2   N2   C25   117.88  3.000
 GUM  HN2   N2   C20   117.40  3.000
 GUM  C25   N2   C20   124.53  3.000
 GUM  HOA   O10  C22   109.26  3.000
 GUM  H242  C24  H241  107.00  3.000
 GUM  H242  C24  O11   112.05  3.000
 GUM  H241  C24  O11   111.37  3.000
 GUM  H242  C24  C23   108.88  3.000
 GUM  H241  C24  C23   108.29  3.000
 GUM  O11   C24  C23   109.13  3.000
 GUM  HOB   O11  C24   107.88  3.000
 GUM  C26   C25  O12   122.37  3.000
 GUM  C26   C25  N2    114.30  3.000
 GUM  O12   C25  N2    123.32  3.000
 GUM  H263  C26  H262  107.57  3.000
 GUM  H263  C26  H261  107.83  3.000
 GUM  H262  C26  H261  108.99  3.000
 GUM  H263  C26  C25   109.15  3.000
 GUM  H262  C26  C25   112.94  3.000
 GUM  H261  C26  C25   110.19  3.000
 GUM  HOD   O13  C21   107.72  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
 GUM  CONST_01  C4    C5   C6   O1    180.00   0.0  0
 GUM  CONST_02  C2    C1   C6   O1    180.00   0.0  0
 GUM  CONST_03  C8    C1   C6   O1      0.00   0.0  0
 GUM  CONST_04  C8    C7   C9   O1      0.00   0.0  0
 GUM  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 GUM  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 GUM  CONST_07  C7    C8   C1   C2    180.00   0.0  0
 GUM  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 GUM  CONST_09  C8    C1   C2   C3    180.00   0.0  0
 GUM  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 GUM  CONST_11  C1    C2   C3   C4      0.00   0.0  0
 GUM  CONST_12  C1    C6   C5   C4      0.00   0.0  0
 GUM  CONST_13  C9    O1   C6   C5    180.00   0.0  0
 GUM  CONST_14  C8    C1   C6   C5    180.00   0.0  0
 GUM  CONST_15  C7    C9   O1   C6      0.00   0.0  0
 GUM  CONST_16  C7    C8   C1   C6      0.00   0.0  0
 GUM  CONST_17  C9    O1   C6   C1      0.00   0.0  0
 GUM  CONST_18  C9    C7   C8   C1      0.00   0.0  0
 GUM  CONST_19  O3    C4   C3   C2    180.00   0.0  0
 GUM  CONST_20  C10   C8   C1   C2      0.00   0.0  0
 GUM  CONST_21  C6    O1   C9   O2    180.00   0.0  0
 GUM  CONST_22  C8    C7   C9   O2    180.00   0.0  0
 GUM  CONST_23  O3    C4   C5   C6    180.00   0.0  0
 GUM  CONST_24  C10   C8   C1   C6    180.00   0.0  0
 GUM  CONST_25  C10   C8   C7   C9    180.00   0.0  0
 GUM  CONST_26  H5    C5   C6   O1      0.00   0.0  0
 GUM  CONST_27  H7    C7   C9   O1    180.00   0.0  0
 GUM  CONST_28  H2    C2   C3   C4    180.00   0.0  0
 GUM  CONST_29  H3    C3   C4   C5    180.00   0.0  0
 GUM  CONST_30  O6    C17  N1   C12     0.00   0.0  0
 GUM  CONST_31  C18   C17  N1   C12   180.00   0.0  0
 GUM  CONST_32  O12   C25  N2   C20     0.00   0.0  0
 GUM  CONST_33  C26   C25  N2   C20   180.00   0.0  0
 GUM  CONST_34  HN1   N1   C17  O6    180.00   0.0  0
 GUM  CONST_35  HN2   N2   C25  O12   180.00   0.0  0
 GUM  Var_01    H101  C10  C8   C7      1.85  30.0  2
 GUM  Var_02    H181  C18  C17  N1   -165.94  30.0  3
 GUM  Var_03    H261  C26  C25  N2   -151.12  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
 GUM  chir_01  C11  O3   C12  O4   negativ
 GUM  chir_02  C12  N1   C13  C11  positiv
 GUM  chir_03  C13  O8   C12  C14  positiv
 GUM  chir_04  C14  O7   C15  C13  positiv
 GUM  chir_05  C15  O4   C14  C16  negativ
 GUM  chir_06  C19  O9   O7   C20  negativ
 GUM  chir_07  C20  N2   C21  C19  positiv
 GUM  chir_08  C21  O13  C20  C22  positiv
 GUM  chir_09  C22  O10  C23  C21  positiv
 GUM  chir_10  C23  O9   C22  C24  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
 GUM  plan-1  C12  0.020
 GUM  plan-1  N1   0.020
 GUM  plan-1  C17  0.020
 GUM  plan-1  O6   0.020
 GUM  plan-1  C18  0.020
 GUM  plan-1  HN1  0.020
 GUM  plan-2  O1   0.020
 GUM  plan-2  C2   0.020
 GUM  plan-2  C3   0.020
 GUM  plan-2  C4   0.020
 GUM  plan-2  C5   0.020
 GUM  plan-2  C6   0.020
 GUM  plan-2  C8   0.020
 GUM  plan-2  C1   0.020
 GUM  plan-2  O3   0.020
 GUM  plan-2  H2   0.020
 GUM  plan-2  H3   0.020
 GUM  plan-2  H5   0.020
 GUM  plan-3  C20  0.020
 GUM  plan-3  N2   0.020
 GUM  plan-3  C25  0.020
 GUM  plan-3  O12  0.020
 GUM  plan-3  C26  0.020
 GUM  plan-3  HN2  0.020
 GUM  plan-4  O1   0.020
 GUM  plan-4  O2   0.020
 GUM  plan-4  C7   0.020
 GUM  plan-4  C9   0.020

