# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 17:27:00 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: (5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34)C(=O)N[C@]5(C)O[C@@]6(O)[C@@H]7CCCN7C(=O)[C@H](Cc8ccccc8)N6C5=O
#
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
 2GM  2GM  (5alpha,5'beta,10alpha)-5'-benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxo-9,10-dihydroergotaman  ligand  80  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2GM
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
 2GM  C10  C  CH2   0  -0.421  -3.1379   1.2448   0.0730
 2GM  C11  C  CH1   0  -0.315  -4.2812   0.5033  -0.6079
 2GM  C12  C  CR6   0   0.135  -5.6171   0.8056   0.0301
 2GM  C17  C  CR56  0  -0.014  -6.5926  -0.1718  -0.1260
 2GM  C13  C  CR16  0  -0.400  -5.9913   1.9431   0.7231
 2GM  C14  C  CR16  0  -0.261  -7.3036   2.0775   1.2229
 2GM  C15  C  CR16  0  -0.331  -8.2734   1.1014   1.0639
 2GM  C16  C  CR56  0   0.361  -7.8950  -0.0524   0.3735
 2GM  N1   N  NR15  0  -0.696  -8.5361  -1.2107   0.0389
 2GM  C2   C  CR15  0  -0.106  -7.6693  -2.0412  -0.6390
 2GM  C3   C  CR5   0   0.002  -6.4559  -1.4271  -0.7640
 2GM  C4   C  CH2   0  -0.556  -5.1403  -1.7977  -1.3616
 2GM  C5   C  CH1   0  -0.029  -4.0106  -1.0251  -0.6491
 2GM  N6   N  NT    0  -0.425  -2.7259  -1.2603  -1.3038
 2GM  C7   C  CH3   0  -0.546  -2.4175  -2.6645  -1.4953
 2GM  C8   C  CH2   0  -0.265  -1.6355  -0.6112  -0.6043
 2GM  C9   C  CH1   0  -0.411  -1.8160   0.9039  -0.5882
 2GM  C18  C  C     0   0.587  -0.6426   1.5778   0.1056
 2GM  O19  O  O     0  -0.461  -0.7351   2.1310   1.1850
 2GM  N20  N  NH1   0  -0.686   0.5226   1.4828  -0.5807
 2GM  C21  C  CT    0   0.268   1.7552   2.2019  -0.2859
 2GM  C22  C  CH3   0  -0.674   1.6022   3.7072  -0.3450
 2GM  O43  O  O2    0  -0.523   2.6883   1.7806  -1.2491
 2GM  C23  C  C     0   0.570   2.3853   1.7315   1.0363
 2GM  O24  O  O     0  -0.436   2.0914   2.0705   2.1578
 2GM  N25  N  NT    0  -0.567   3.3732   0.8837   0.6868
 2GM  C41  C  CT    0   0.680   3.5667   0.8117  -0.7384
 2GM  O42  O  OH1   0  -0.628   3.3387  -0.4391  -1.2505
 2GM  C40  C  CH1   0  -0.069   4.9977   1.2239  -1.0375
 2GM  C39  C  CH2   0  -0.464   5.5071   1.0573  -2.4629
 2GM  C38  C  CH2   0  -0.499   7.0095   0.8844  -2.2477
 2GM  C37  C  CH2   0  -0.258   7.1010   0.0214  -0.9932
 2GM  N36  N  NT    0  -0.501   5.8866   0.3700  -0.2608
 2GM  C34  C  C     0   0.582   5.6253  -0.1145   0.9548
 2GM  O35  O  O     0  -0.495   6.4066  -0.8352   1.5601
 2GM  C26  C  CH1   0  -0.202   4.3155   0.3068   1.6255
 2GM  C27  C  CH2   0  -0.524   3.6889  -0.8326   2.4456
 2GM  C28  C  CR6   0   0.118   3.0606  -1.9067   1.6060
 2GM  C29  C  CR16  0  -0.285   3.8208  -2.9429   1.0659
 2GM  C30  C  CR16  0  -0.237   3.2360  -3.9072   0.2572
 2GM  C31  C  CR16  0  -0.264   1.8758  -3.8585  -0.0197
 2GM  C32  C  CR16  0  -0.240   1.1045  -2.8415   0.5251
 2GM  C33  C  CR16  0  -0.352   1.6942  -1.8711   1.3273
 2GM  H1   H  HCH2  0   0.251  -3.3112   2.3216   0.0298
 2GM  H2   H  HCH2  0   0.231  -3.1056   0.9684   1.1310
 2GM  H3   H  HCH1  0   0.246  -4.3296   0.8351  -1.6547
 2GM  H4   H  HCR6  0   0.239  -5.2889   2.7492   0.8948
 2GM  H5   H  HCR6  0   0.244  -7.5617   2.9831   1.7574
 2GM  H6   H  HCR6  0   0.254  -9.2705   1.2353   1.4636
 2GM  H7   H  HNR5  0   0.406  -9.4887  -1.4423   0.2637
 2GM  H8   H  HCR5  0   0.277  -8.0006  -3.0114  -0.9747
 2GM  H9   H  HCH2  0   0.256  -4.9776  -2.8730  -1.2817
 2GM  H10  H  HCH2  0   0.238  -5.1074  -1.5515  -2.4293
 2GM  H11  H  HCH1  0   0.197  -3.9725  -1.3814   0.3987
 2GM  H13  H  HCH3  0   0.251  -3.0995  -3.1291  -2.2049
 2GM  H14  H  HCH3  0   0.239  -1.4154  -2.7573  -1.9159
 2GM  H15  H  HCH3  0   0.199  -2.4455  -3.2522  -0.5643
 2GM  H16  H  HCH2  0   0.201  -1.5451  -0.9692   0.4388
 2GM  H17  H  HCH2  0   0.240  -0.7037  -0.8751  -1.1103
 2GM  H18  H  HCH1  0   0.271  -1.8342   1.2436  -1.6306
 2GM  H19  H  HNH1  0   0.410   0.4674   1.1514  -1.5338
 2GM  H20  H  HCH3  0   0.255   0.8778   4.0455   0.3914
 2GM  H21  H  HCH3  0   0.252   2.5536   4.1983  -0.1409
 2GM  H22  H  HCH3  0   0.259   1.2568   4.0063  -1.3342
 2GM  H23  H  HOH1  0   0.464   2.5991  -0.8652  -0.7947
 2GM  H24  H  HCH1  0   0.279   5.1089   2.2684  -0.7241
 2GM  H25  H  HCH2  0   0.254   5.0861   0.1651  -2.9286
 2GM  H26  H  HCH2  0   0.265   5.2605   1.9152  -3.0856
 2GM  H27  H  HCH2  0   0.263   7.5085   0.4234  -3.0982
 2GM  H28  H  HCH2  0   0.247   7.4781   1.8543  -2.0712
 2GM  H29  H  HCH2  0   0.247   7.0977  -1.0443  -1.2343
 2GM  H30  H  HCH2  0   0.256   7.9909   0.2295  -0.3996
 2GM  H31  H  HCH1  0   0.321   4.5959   1.0964   2.3325
 2GM  H32  H  HCH2  0   0.275   4.4627  -1.2461   3.0916
 2GM  H33  H  HCH2  0   0.273   2.9391  -0.3866   3.0995
 2GM  H34  H  HCR6  0   0.253   4.8800  -2.9985   1.2807
 2GM  H35  H  HCR6  0   0.259   3.8438  -4.7025  -0.1545
 2GM  H36  H  HCR6  0   0.259   1.4178  -4.6139  -0.6446
 2GM  H37  H  HCR6  0   0.258   0.0393  -2.8082   0.3376
 2GM  H38  H  HCR6  0   0.253   1.0801  -1.0915   1.7645

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
 2GM  C22  C21  single    1.514  0.020  1.514
 2GM  C38  C39  single    1.527  0.020  1.527
 2GM  C38  C37  single    1.525  0.020  1.525
 2GM  C39  C40  single    1.523  0.020  1.523
 2GM  O43  C21  single    1.406  0.020  1.406
 2GM  O43  C41  single    1.404  0.020  1.404
 2GM  C40  C41  single    1.519  0.020  1.519
 2GM  C40  N36  single    1.457  0.020  1.457
 2GM  C21  N20  single    1.457  0.020  1.457
 2GM  C21  C23  single    1.538  0.020  1.538
 2GM  N20  C18  single    1.356  0.020  1.356
 2GM  C37  N36  single    1.460  0.020  1.460
 2GM  C41  O42  single    1.371  0.020  1.371
 2GM  C41  N25  single    1.440  0.020  1.440
 2GM  C8   N6   single    1.449  0.020  1.449
 2GM  C8   C9   single    1.526  0.020  1.526
 2GM  C7   N6   single    1.450  0.020  1.450
 2GM  N36  C34  single    1.334  0.020  1.334
 2GM  N6   C5   single    1.461  0.020  1.461
 2GM  C18  C9   single    1.521  0.020  1.521
 2GM  C18  O19  double    1.216  0.020  1.216
 2GM  C9   C10  single    1.517  0.020  1.517
 2GM  C23  N25  single    1.348  0.020  1.348
 2GM  C23  O24  double    1.208  0.020  1.208
 2GM  N25  C26  single    1.450  0.020  1.450
 2GM  C34  C26  single    1.531  0.020  1.531
 2GM  C34  O35  double    1.223  0.020  1.223
 2GM  C5   C4   single    1.543  0.020  1.543
 2GM  C5   C11  single    1.553  0.020  1.553
 2GM  C4   C3   single    1.492  0.020  1.492
 2GM  C10  C11  single    1.523  0.020  1.523
 2GM  C26  C27  single    1.537  0.020  1.537
 2GM  C11  C12  single    1.511  0.020  1.511
 2GM  C3   C2   aromatic  1.366  0.020  1.366
 2GM  C3   C17  aromatic  1.415  0.020  1.415
 2GM  C27  C28  single    1.501  0.020  1.501
 2GM  C12  C17  aromatic  1.390  0.020  1.390
 2GM  C12  C13  aromatic  1.384  0.020  1.384
 2GM  C2   N1   aromatic  1.379  0.020  1.379
 2GM  C17  C16  aromatic  1.400  0.020  1.400
 2GM  C28  C29  aromatic  1.394  0.020  1.394
 2GM  C28  C33  aromatic  1.395  0.020  1.395
 2GM  C29  C30  aromatic  1.388  0.020  1.388
 2GM  C33  C32  aromatic  1.390  0.020  1.390
 2GM  C13  C14  aromatic  1.411  0.020  1.411
 2GM  N1   C16  aromatic  1.365  0.020  1.365
 2GM  C30  C31  aromatic  1.389  0.020  1.389
 2GM  C16  C15  aromatic  1.397  0.020  1.397
 2GM  C32  C31  aromatic  1.388  0.020  1.388
 2GM  C14  C15  aromatic  1.385  0.020  1.385
 2GM  C10  H1   single    0.970  0.020  1.090
 2GM  C10  H2   single    0.970  0.020  1.090
 2GM  C11  H3   single    0.970  0.020  1.090
 2GM  C13  H4   single    0.930  0.020  1.080
 2GM  C14  H5   single    0.930  0.020  1.080
 2GM  C15  H6   single    0.930  0.020  1.080
 2GM  N1   H7   single    0.860  0.020  1.020
 2GM  C2   H8   single    0.930  0.020  1.080
 2GM  C4   H9   single    0.970  0.020  1.090
 2GM  C4   H10  single    0.970  0.020  1.090
 2GM  C5   H11  single    0.970  0.020  1.090
 2GM  C7   H13  single    0.970  0.020  1.090
 2GM  C7   H14  single    0.970  0.020  1.090
 2GM  C7   H15  single    0.970  0.020  1.090
 2GM  C8   H16  single    0.970  0.020  1.090
 2GM  C8   H17  single    0.970  0.020  1.090
 2GM  C9   H18  single    0.970  0.020  1.090
 2GM  N20  H19  single    0.890  0.020  1.040
 2GM  C22  H20  single    0.970  0.020  1.090
 2GM  C22  H21  single    0.970  0.020  1.090
 2GM  C22  H22  single    0.970  0.020  1.090
 2GM  O42  H23  single    0.850  0.020  0.980
 2GM  C40  H24  single    0.970  0.020  1.090
 2GM  C39  H25  single    0.970  0.020  1.090
 2GM  C39  H26  single    0.970  0.020  1.090
 2GM  C38  H27  single    0.970  0.020  1.090
 2GM  C38  H28  single    0.970  0.020  1.090
 2GM  C37  H29  single    0.970  0.020  1.090
 2GM  C37  H30  single    0.970  0.020  1.090
 2GM  C26  H31  single    0.970  0.020  1.090
 2GM  C27  H32  single    0.970  0.020  1.090
 2GM  C27  H33  single    0.970  0.020  1.090
 2GM  C29  H34  single    0.930  0.020  1.080
 2GM  C30  H35  single    0.930  0.020  1.080
 2GM  C31  H36  single    0.930  0.020  1.080
 2GM  C32  H37  single    0.930  0.020  1.080
 2GM  C33  H38  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
 2GM  H2   C10  H1   106.99  3.000
 2GM  H2   C10  C9   109.82  3.000
 2GM  H1   C10  C9   110.05  3.000
 2GM  H2   C10  C11  109.36  3.000
 2GM  H1   C10  C11  110.08  3.000
 2GM  C9   C10  C11  110.48  3.000
 2GM  H3   C11  C5   106.23  3.000
 2GM  H3   C11  C12  107.62  3.000
 2GM  C5   C11  C12  111.24  3.000
 2GM  H3   C11  C10  108.17  3.000
 2GM  C12  C11  C10  112.18  3.000
 2GM  C5   C11  C10  111.12  3.000
 2GM  C13  C12  C17  116.40  3.000
 2GM  C13  C12  C11  127.96  3.000
 2GM  C17  C12  C11  115.62  3.000
 2GM  C3   C17  C16  109.05  3.000
 2GM  C16  C17  C12  123.57  3.000
 2GM  C3   C17  C12  127.36  3.000
 2GM  H4   C13  C14  118.44  3.000
 2GM  H4   C13  C12  121.07  3.000
 2GM  C14  C13  C12  120.49  3.000
 2GM  H5   C14  C15  118.63  3.000
 2GM  H5   C14  C13  118.44  3.000
 2GM  C15  C14  C13  122.93  3.000
 2GM  H6   C15  C16  122.29  3.000
 2GM  H6   C15  C14  121.03  3.000
 2GM  C16  C15  C14  116.68  3.000
 2GM  N1   C16  C15  133.99  3.000
 2GM  C15  C16  C17  119.92  3.000
 2GM  N1   C16  C17  106.09  3.000
 2GM  H7   N1   C2   124.52  3.000
 2GM  H7   N1   C16  125.83  3.000
 2GM  C2   N1   C16  109.65  3.000
 2GM  H8   C2   C3   130.45  3.000
 2GM  H8   C2   N1   120.11  3.000
 2GM  C3   C2   N1   109.44  3.000
 2GM  C4   C3   C2   135.12  3.000
 2GM  C2   C3   C17  105.77  3.000
 2GM  C4   C3   C17  119.10  3.000
 2GM  H10  C4   H9   106.76  3.000
 2GM  H10  C4   C5   108.38  3.000
 2GM  H9   C4   C5   110.53  3.000
 2GM  H10  C4   C3   111.15  3.000
 2GM  H9   C4   C3   110.32  3.000
 2GM  C5   C4   C3   109.66  3.000
 2GM  H11  C5   N6   110.00  3.000
 2GM  H11  C5   C4   107.52  3.000
 2GM  N6   C5   C4   110.88  3.000
 2GM  H11  C5   C11  107.31  3.000
 2GM  C4   C5   C11  112.18  3.000
 2GM  N6   C5   C11  108.88  3.000
 2GM  C8   N6   C7   109.72  3.000
 2GM  C7   N6   C5   113.70  3.000
 2GM  C8   N6   C5   111.92  3.000
 2GM  H15  C7   H14  107.70  3.000
 2GM  H15  C7   H13  107.91  3.000
 2GM  H14  C7   H13  106.74  3.000
 2GM  H15  C7   N6   113.55  3.000
 2GM  H14  C7   N6   109.18  3.000
 2GM  H13  C7   N6   111.48  3.000
 2GM  H17  C8   H16  106.78  3.000
 2GM  H17  C8   C9   110.22  3.000
 2GM  H16  C8   C9   108.72  3.000
 2GM  H17  C8   N6   108.06  3.000
 2GM  H16  C8   N6   111.82  3.000
 2GM  C9   C8   N6   111.16  3.000
 2GM  H18  C9   C18  108.02  3.000
 2GM  H18  C9   C8   107.42  3.000
 2GM  C18  C9   C8   110.71  3.000
 2GM  H18  C9   C10  109.29  3.000
 2GM  C18  C9   C10  111.96  3.000
 2GM  C8   C9   C10  109.32  3.000
 2GM  N20  C18  O19  123.13  3.000
 2GM  O19  C18  C9   123.21  3.000
 2GM  N20  C18  C9   113.65  3.000
 2GM  H19  N20  C21  113.50  3.000
 2GM  H19  N20  C18  116.98  3.000
 2GM  C21  N20  C18  126.16  3.000
 2GM  C23  C21  O43  103.03  3.000
 2GM  C23  C21  C22  112.26  3.000
 2GM  O43  C21  C22  109.77  3.000
 2GM  C23  C21  N20  111.68  3.000
 2GM  O43  C21  N20  105.96  3.000
 2GM  C22  C21  N20  113.41  3.000
 2GM  H22  C22  H21  108.84  3.000
 2GM  H22  C22  H20  108.56  3.000
 2GM  H21  C22  H20  108.34  3.000
 2GM  H22  C22  C21  109.90  3.000
 2GM  H21  C22  C21  110.64  3.000
 2GM  H20  C22  C21  110.50  3.000
 2GM  C41  O43  C21  111.89  3.000
 2GM  N25  C23  O24  126.55  3.000
 2GM  O24  C23  C21  127.78  3.000
 2GM  N25  C23  C21  105.64  3.000
 2GM  C26  N25  C41  122.24  3.000
 2GM  C26  N25  C23  123.97  3.000
 2GM  C41  N25  C23  112.74  3.000
 2GM  C40  C41  O42  109.31  3.000
 2GM  O42  C41  N25  113.15  3.000
 2GM  C40  C41  N25  107.93  3.000
 2GM  N25  C41  O43  103.97  3.000
 2GM  O42  C41  O43  112.94  3.000
 2GM  C40  C41  O43  109.30  3.000
 2GM  H23  O42  C41  110.67  3.000
 2GM  H24  C40  N36  110.13  3.000
 2GM  H24  C40  C39  109.75  3.000
 2GM  N36  C40  C39  103.35  3.000
 2GM  H24  C40  C41  107.33  3.000
 2GM  N36  C40  C41  108.11  3.000
 2GM  C39  C40  C41  118.02  3.000
 2GM  H26  C39  H25  108.24  3.000
 2GM  H26  C39  C38  113.12  3.000
 2GM  H25  C39  C38  110.31  3.000
 2GM  H26  C39  C40  111.93  3.000
 2GM  H25  C39  C40  111.10  3.000
 2GM  C38  C39  C40  102.09  3.000
 2GM  H28  C38  H27  107.81  3.000
 2GM  H28  C38  C37  110.11  3.000
 2GM  H27  C38  C37  112.06  3.000
 2GM  H28  C38  C39  110.15  3.000
 2GM  H27  C38  C39  112.88  3.000
 2GM  C37  C38  C39  103.82  3.000
 2GM  H30  C37  H29  107.99  3.000
 2GM  H30  C37  N36  111.12  3.000
 2GM  H29  C37  N36  109.94  3.000
 2GM  H30  C37  C38  112.89  3.000
 2GM  H29  C37  C38  111.72  3.000
 2GM  N36  C37  C38  103.15  3.000
 2GM  C34  N36  C37  122.21  3.000
 2GM  C34  N36  C40  125.38  3.000
 2GM  C37  N36  C40  112.33  3.000
 2GM  C26  C34  O35  119.47  3.000
 2GM  O35  C34  N36  122.66  3.000
 2GM  C26  C34  N36  117.83  3.000
 2GM  H31  C26  C27  107.10  3.000
 2GM  H31  C26  C34  105.19  3.000
 2GM  C27  C26  C34  112.24  3.000
 2GM  H31  C26  N25  107.29  3.000
 2GM  C27  C26  N25  112.05  3.000
 2GM  C34  C26  N25  112.46  3.000
 2GM  H33  C27  H32  106.74  3.000
 2GM  H33  C27  C28  109.89  3.000
 2GM  H32  C27  C28  110.94  3.000
 2GM  H33  C27  C26  107.28  3.000
 2GM  H32  C27  C26  107.95  3.000
 2GM  C28  C27  C26  113.74  3.000
 2GM  C33  C28  C29  118.41  3.000
 2GM  C33  C28  C27  120.23  3.000
 2GM  C29  C28  C27  121.35  3.000
 2GM  H34  C29  C30  119.50  3.000
 2GM  H34  C29  C28  119.67  3.000
 2GM  C30  C29  C28  120.83  3.000
 2GM  H35  C30  C31  119.99  3.000
 2GM  H35  C30  C29  119.71  3.000
 2GM  C31  C30  C29  120.30  3.000
 2GM  H36  C31  C32  120.20  3.000
 2GM  H36  C31  C30  120.35  3.000
 2GM  C32  C31  C30  119.45  3.000
 2GM  H37  C32  C33  119.74  3.000
 2GM  H37  C32  C31  120.11  3.000
 2GM  C33  C32  C31  120.14  3.000
 2GM  H38  C33  C32  119.61  3.000
 2GM  H38  C33  C28  119.51  3.000
 2GM  C32  C33  C28  120.86  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
 2GM  CONST_01  C2   C3   C17  C12  180.00   0.0  0
 2GM  CONST_02  N1   C16  C17  C12  180.00   0.0  0
 2GM  CONST_03  C15  C16  C17  C12    0.00   0.0  0
 2GM  CONST_04  C15  C14  C13  C12    0.00   0.0  0
 2GM  CONST_05  N1   C2   C3   C17    0.00   0.0  0
 2GM  CONST_06  C14  C13  C12  C17    0.00   0.0  0
 2GM  CONST_07  C2   N1   C16  C17    0.00   0.0  0
 2GM  CONST_08  C14  C15  C16  C17    0.00   0.0  0
 2GM  CONST_09  C3   C17  C12  C13  180.00   0.0  0
 2GM  CONST_10  C16  C17  C12  C13    0.00   0.0  0
 2GM  CONST_11  C16  C15  C14  C13    0.00   0.0  0
 2GM  CONST_12  N1   C16  C15  C14  180.00   0.0  0
 2GM  CONST_13  C3   C17  C16  C15  180.00   0.0  0
 2GM  CONST_14  C2   N1   C16  C15  180.00   0.0  0
 2GM  CONST_15  C2   C3   C17  C16    0.00   0.0  0
 2GM  CONST_16  C3   C2   N1   C16    0.00   0.0  0
 2GM  CONST_17  C3   C17  C16  N1     0.00   0.0  0
 2GM  CONST_18  C31  C30  C29  C28    0.00   0.0  0
 2GM  CONST_19  C31  C32  C33  C28    0.00   0.0  0
 2GM  CONST_20  C32  C33  C28  C29    0.00   0.0  0
 2GM  CONST_21  C32  C31  C30  C29    0.00   0.0  0
 2GM  CONST_22  C33  C28  C29  C30    0.00   0.0  0
 2GM  CONST_23  C33  C32  C31  C30    0.00   0.0  0
 2GM  CONST_24  C41  N25  C23  C21    0.00   0.0  0
 2GM  CONST_25  C26  N25  C23  C21  180.00   0.0  0
 2GM  CONST_26  C26  C34  N36  C40    0.00   0.0  0
 2GM  CONST_27  C26  C34  N36  C37  180.00   0.0  0
 2GM  CONST_28  C30  C29  C28  C27  180.00   0.0  0
 2GM  CONST_29  C32  C33  C28  C27  180.00   0.0  0
 2GM  CONST_30  C41  N25  C23  O24  180.00   0.0  0
 2GM  CONST_31  C26  N25  C23  O24    0.00   0.0  0
 2GM  CONST_32  O35  C34  N36  C40  180.00   0.0  0
 2GM  CONST_33  O35  C34  N36  C37    0.00   0.0  0
 2GM  CONST_34  H4   C13  C12  C11    0.00   0.0  0
 2GM  CONST_35  H5   C14  C13  C12  180.00   0.0  0
 2GM  CONST_36  H8   C2   C3   C17  180.00   0.0  0
 2GM  CONST_37  H7   N1   C16  C17  180.00   0.0  0
 2GM  CONST_38  H6   C15  C16  C17  180.00   0.0  0
 2GM  CONST_39  H35  C30  C29  C28  180.00   0.0  0
 2GM  CONST_40  H37  C32  C33  C28  180.00   0.0  0
 2GM  CONST_41  H38  C33  C28  C29  180.00   0.0  0
 2GM  CONST_42  H36  C31  C30  C29  180.00   0.0  0
 2GM  CONST_43  H34  C29  C30  C31  180.00   0.0  0
 2GM  CONST_44  C21  N20  C18  C9   180.00   0.0  0
 2GM  CONST_45  C21  N20  C18  O19    0.00   0.0  0
 2GM  CONST_46  H19  N20  C18  C9     0.00   0.0  0
 2GM  Var_01    C5   C4   C3   C17   25.07  30.0  1
 2GM  Var_02    C9   C8   N6   C5   -62.21  30.0  1
 2GM  Var_03    C37  C38  C39  C40   39.00  30.0  1
 2GM  Var_04    C38  C37  N36  C40    7.50  30.0  1
 2GM  Var_05    N36  C37  C38  C39  -28.80  30.0  1
 2GM  Var_06    C29  C28  C27  C26   83.58  30.0  2
 2GM  Var_07    H13  C7   N6   C5    66.68  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
 2GM  chir_01  C11  C5   C10  C12  positiv
 2GM  chir_02  C5   N6   C4   C11  positiv
 2GM  chir_03  C9   C10  C18  C8   negativ
 2GM  chir_04  C21  O43  C23  C22  negativ
 2GM  chir_05  C41  O43  N25  C40  positiv
 2GM  chir_06  C40  N36  C41  C39  positiv
 2GM  chir_07  C26  N25  C27  C34  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
 2GM  plan-1  C27  0.020
 2GM  plan-1  C28  0.020
 2GM  plan-1  C29  0.020
 2GM  plan-1  C30  0.020
 2GM  plan-1  C31  0.020
 2GM  plan-1  C32  0.020
 2GM  plan-1  C33  0.020
 2GM  plan-1  H34  0.020
 2GM  plan-1  H35  0.020
 2GM  plan-1  H36  0.020
 2GM  plan-1  H37  0.020
 2GM  plan-1  H38  0.020
 2GM  plan-2  C11  0.020
 2GM  plan-2  C12  0.020
 2GM  plan-2  C17  0.020
 2GM  plan-2  C13  0.020
 2GM  plan-2  C14  0.020
 2GM  plan-2  C15  0.020
 2GM  plan-2  C16  0.020
 2GM  plan-2  N1   0.020
 2GM  plan-2  C2   0.020
 2GM  plan-2  C3   0.020
 2GM  plan-2  C4   0.020
 2GM  plan-2  H4   0.020
 2GM  plan-2  H5   0.020
 2GM  plan-2  H6   0.020
 2GM  plan-2  H7   0.020
 2GM  plan-2  H8   0.020
 2GM  plan-3  C9   0.020
 2GM  plan-3  C18  0.020
 2GM  plan-3  O19  0.020
 2GM  plan-3  N20  0.020
 2GM  plan-3  C21  0.020
 2GM  plan-3  H19  0.020
 2GM  plan-4  C21  0.020
 2GM  plan-4  C23  0.020
 2GM  plan-4  O24  0.020
 2GM  plan-4  N25  0.020
 2GM  plan-4  C41  0.020
 2GM  plan-4  C26  0.020
 2GM  plan-5  C40  0.020
 2GM  plan-5  C37  0.020
 2GM  plan-5  N36  0.020
 2GM  plan-5  C34  0.020
 2GM  plan-5  O35  0.020
 2GM  plan-5  C26  0.020

