# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:56:48 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](CN[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)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
 G1D  G1D  Nalpha-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropyl}-N-[2-(pyridin-3-yl)ethyl]-D-phenylalaninamide  ligand  75  37  .  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_G1D
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
 G1D  C20  C  C     0   0.560  -2.0883   0.3383  -0.2688
 G1D  C25  C  CR6   0   0.029  -6.7272  -1.3068  -0.3892
 G1D  C26  C  CR16  0  -0.188  -7.5424  -0.6107   0.4970
 G1D  C35  C  CR16  0  -0.271   7.6433   0.2420  -0.2145
 G1D  C36  C  CR16  0  -0.241   7.0169   1.3336   0.3735
 G1D  C24  C  CH2   0  -0.569  -5.5810  -0.6431  -1.0929
 G1D  C16  C  CR16  0  -0.243  -3.0422   3.8863   2.0101
 G1D  C17  C  CR16  0  -0.272  -1.9300   4.3893   2.6735
 G1D  C19  C  CR16  0  -0.321  -0.5517   3.7566   0.8047
 G1D  C18  C  CR16  0  -0.239  -0.6834   4.3235   2.0659
 G1D  C28  C  CR16  0  -0.073  -8.7339  -2.6340   0.8998
 G1D  C34  C  CR16  0  -0.233   7.0368  -0.3988  -1.2860
 G1D  C33  C  CR16  0  -0.311   5.8112   0.0484  -1.7615
 G1D  C32  C  CR6   0   0.149   5.1717   1.1394  -1.1783
 G1D  C31  C  CH2   0  -0.517   3.8197   1.5832  -1.6575
 G1D  C30  C  CR16  0  -0.102  -6.9952  -2.6608  -0.5654
 G1D  C01  C  CH3   0  -0.668   3.1073  -3.5813   2.1502
 G1D  C02  C  CT    0   0.194   3.9912  -3.3781   0.9245
 G1D  C03  C  CH3   0  -0.670   5.4021  -2.9464   1.3094
 G1D  C04  C  CH3   0  -0.659   4.0510  -4.6667   0.1124
 G1D  C06  C  C     0   0.769   3.2328  -1.1446   0.2967
 G1D  C09  C  CH1   0  -0.104   2.6797   0.9607  -0.8338
 G1D  C10  C  CH2   0  -0.257   1.3261   1.3979  -1.3839
 G1D  C12  C  CH1   0  -0.202  -1.0775   1.1000  -1.1201
 G1D  C13  C  CH2   0  -0.548  -1.5122   2.5899  -1.2104
 G1D  C14  C  CR6   0   0.137  -1.6591   3.2449   0.1303
 G1D  C15  C  CR16  0  -0.296  -2.9048   3.3180   0.7517
 G1D  C23  C  CH2   0  -0.229  -4.3644  -0.5507  -0.1773
 G1D  C27  C  CR16  0  -0.318  -8.5624  -1.2808   1.1525
 G1D  C37  C  CR16  0  -0.296   5.7913   1.7749  -0.1049
 G1D  N08  N  NH1   0  -0.640   2.7918  -0.4745  -0.7878
 G1D  N11  N  NH1   0  -0.586   0.2422   0.8510  -0.6041
 G1D  N22  N  NH1   0  -0.649  -3.2678   0.0984  -0.8621
 G1D  N29  N  N     0  -0.400  -7.9684  -3.3153   0.0561
 G1D  O05  O  O2    0  -0.508   3.3973  -2.4355  -0.0028
 G1D  O07  O  O     0  -0.517   3.4239  -0.6452   1.3866
 G1D  O21  O  O     0  -0.487  -1.8535   0.0113   0.8839
 G1D  H1   H  HCR6  0   0.268  -7.3832   0.4473   0.6699
 G1D  H2   H  HCR6  0   0.249   8.5996  -0.1030   0.1571
 G1D  H3   H  HCR6  0   0.248   7.4859   1.8443   1.2052
 G1D  H4   H  HCH2  0   0.263  -5.3177  -1.2062  -1.9918
 G1D  H5   H  HCH2  0   0.265  -5.8733   0.3592  -1.4164
 G1D  H6   H  HCR6  0   0.253  -4.0198   3.9408   2.4720
 G1D  H7   H  HCR6  0   0.253  -2.0366   4.8367   3.6533
 G1D  H8   H  HCR6  0   0.249   0.4243   3.7293   0.3339
 G1D  H9   H  HCR6  0   0.254   0.1891   4.7178   2.5710
 G1D  H10  H  HCR6  0   0.263  -9.5227  -3.1876   1.3967
 G1D  H11  H  HCR6  0   0.248   7.5189  -1.2480  -1.7538
 G1D  H12  H  HCR6  0   0.241   5.3462  -0.4574  -2.5999
 G1D  H13  H  HCH2  0   0.252   3.7329   2.6711  -1.5995
 G1D  H14  H  HCH2  0   0.245   3.6894   1.3122  -2.7096
 G1D  H15  H  HCR6  0   0.257  -6.3869  -3.2416  -1.2525
 G1D  H16  H  HCH3  0   0.232   2.0813  -3.8137   1.8601
 G1D  H17  H  HCH3  0   0.230   3.4868  -4.4254   2.7274
 G1D  H18  H  HCH3  0   0.244   3.0992  -2.7093   2.7993
 G1D  H19  H  HCH3  0   0.229   5.9002  -3.7651   1.8302
 G1D  H20  H  HCH3  0   0.238   5.9901  -2.7055   0.4226
 G1D  H21  H  HCH3  0   0.244   5.4071  -2.0786   1.9644
 G1D  H22  H  HCH3  0   0.235   3.0562  -4.9888  -0.1991
 G1D  H23  H  HCH3  0   0.235   4.6687  -4.5463  -0.7793
 G1D  H24  H  HCH3  0   0.228   4.4872  -5.4640   0.7140
 G1D  H25  H  HCH1  0   0.257   2.7693   1.3194   0.1932
 G1D  H26  H  HCH2  0   0.207   1.3343   2.4978  -1.4365
 G1D  H27  H  HCH2  0   0.229   1.2210   1.0491  -2.4172
 G1D  H28  H  HCH1  0   0.267  -1.1143   0.7064  -2.1422
 G1D  H29  H  HCH2  0   0.266  -0.7791   3.1243  -1.8189
 G1D  H30  H  HCH2  0   0.258  -2.4542   2.6448  -1.7607
 G1D  H31  H  HCR6  0   0.243  -3.7785   2.9268   0.2428
 G1D  H32  H  HCH2  0   0.239  -4.6239   0.0103   0.7248
 G1D  H33  H  HCH2  0   0.243  -4.0708  -1.5536   0.1452
 G1D  H34  H  HCR6  0   0.271  -9.2152  -0.7667   1.8446
 G1D  H35  H  HCR6  0   0.240   5.3085   2.6257   0.3629
 G1D  H36  H  HNH1  0   0.385   2.6985  -0.9835  -1.6529
 G1D  H37  H  HNH1  0   0.346   0.3083   1.1331   0.3662
 G1D  H39  H  HNH1  0   0.404  -3.3863   0.3403  -1.8333

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
 G1D  C35  C34  aromatic  1.388  0.020  1.388
 G1D  C35  C36  aromatic  1.389  0.020  1.389
 G1D  C34  C33  aromatic  1.389  0.020  1.389
 G1D  C28  C27  aromatic  1.387  0.020  1.387
 G1D  C28  N29  aromatic  1.327  0.020  1.327
 G1D  C27  C26  aromatic  1.385  0.020  1.385
 G1D  C36  C37  aromatic  1.388  0.020  1.388
 G1D  C04  C02  single    1.524  0.020  1.524
 G1D  C03  C02  single    1.525  0.020  1.525
 G1D  C33  C32  aromatic  1.393  0.020  1.393
 G1D  N29  C30  aromatic  1.327  0.020  1.327
 G1D  C01  C02  single    1.525  0.020  1.525
 G1D  C02  O05  single    1.450  0.020  1.450
 G1D  C26  C25  aromatic  1.391  0.020  1.391
 G1D  C37  C32  aromatic  1.393  0.020  1.393
 G1D  C32  C31  single    1.502  0.020  1.502
 G1D  C30  C25  aromatic  1.391  0.020  1.391
 G1D  C25  C24  single    1.500  0.020  1.500
 G1D  O05  C06  single    1.335  0.020  1.335
 G1D  C31  C09  single    1.538  0.020  1.538
 G1D  C09  N08  single    1.440  0.020  1.440
 G1D  C09  C10  single    1.525  0.020  1.525
 G1D  N08  C06  single    1.349  0.020  1.349
 G1D  C06  O07  double    1.214  0.020  1.214
 G1D  N22  C23  single    1.447  0.020  1.447
 G1D  N22  C20  single    1.342  0.020  1.342
 G1D  C13  C12  single    1.555  0.020  1.555
 G1D  C13  C14  single    1.499  0.020  1.499
 G1D  C12  N11  single    1.439  0.020  1.439
 G1D  C12  C20  single    1.525  0.020  1.525
 G1D  C24  C23  single    1.525  0.020  1.525
 G1D  N11  C10  single    1.443  0.020  1.443
 G1D  C20  O21  double    1.221  0.020  1.221
 G1D  C15  C14  aromatic  1.394  0.020  1.394
 G1D  C15  C16  aromatic  1.388  0.020  1.388
 G1D  C14  C19  aromatic  1.394  0.020  1.394
 G1D  C16  C17  aromatic  1.389  0.020  1.389
 G1D  C19  C18  aromatic  1.389  0.020  1.389
 G1D  C17  C18  aromatic  1.388  0.020  1.388
 G1D  C26  H1   single    0.930  0.020  1.080
 G1D  C35  H2   single    0.930  0.020  1.080
 G1D  C36  H3   single    0.930  0.020  1.080
 G1D  C24  H4   single    0.970  0.020  1.090
 G1D  C24  H5   single    0.970  0.020  1.090
 G1D  C16  H6   single    0.930  0.020  1.080
 G1D  C17  H7   single    0.930  0.020  1.080
 G1D  C19  H8   single    0.930  0.020  1.080
 G1D  C18  H9   single    0.930  0.020  1.080
 G1D  C28  H10  single    0.930  0.020  1.080
 G1D  C34  H11  single    0.930  0.020  1.080
 G1D  C33  H12  single    0.930  0.020  1.080
 G1D  C31  H13  single    0.970  0.020  1.090
 G1D  C31  H14  single    0.970  0.020  1.090
 G1D  C30  H15  single    0.930  0.020  1.080
 G1D  C01  H16  single    0.970  0.020  1.090
 G1D  C01  H17  single    0.970  0.020  1.090
 G1D  C01  H18  single    0.970  0.020  1.090
 G1D  C03  H19  single    0.970  0.020  1.090
 G1D  C03  H20  single    0.970  0.020  1.090
 G1D  C03  H21  single    0.970  0.020  1.090
 G1D  C04  H22  single    0.970  0.020  1.090
 G1D  C04  H23  single    0.970  0.020  1.090
 G1D  C04  H24  single    0.970  0.020  1.090
 G1D  C09  H25  single    0.970  0.020  1.090
 G1D  C10  H26  single    0.970  0.020  1.090
 G1D  C10  H27  single    0.970  0.020  1.090
 G1D  C12  H28  single    0.970  0.020  1.090
 G1D  C13  H29  single    0.970  0.020  1.090
 G1D  C13  H30  single    0.970  0.020  1.090
 G1D  C15  H31  single    0.930  0.020  1.080
 G1D  C23  H32  single    0.970  0.020  1.090
 G1D  C23  H33  single    0.970  0.020  1.090
 G1D  C27  H34  single    0.930  0.020  1.080
 G1D  C37  H35  single    0.930  0.020  1.080
 G1D  N08  H36  single    0.860  0.020  1.020
 G1D  N11  H37  single    0.890  0.020  1.040
 G1D  N22  H39  single    0.860  0.020  1.020

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
 G1D  O21  C20  N22  122.59  3.000
 G1D  O21  C20  C12  122.23  3.000
 G1D  N22  C20  C12  115.15  3.000
 G1D  C30  C25  C24  121.23  3.000
 G1D  C24  C25  C26  121.69  3.000
 G1D  C30  C25  C26  117.05  3.000
 G1D  H1   C26  C27  120.32  3.000
 G1D  H1   C26  C25  120.28  3.000
 G1D  C27  C26  C25  119.40  3.000
 G1D  H2   C35  C34  120.26  3.000
 G1D  H2   C35  C36  120.23  3.000
 G1D  C34  C35  C36  119.51  3.000
 G1D  H3   C36  C37  119.82  3.000
 G1D  H3   C36  C35  120.03  3.000
 G1D  C37  C36  C35  120.15  3.000
 G1D  H5   C24  H4   107.06  3.000
 G1D  H5   C24  C23  109.59  3.000
 G1D  H4   C24  C23  109.44  3.000
 G1D  H5   C24  C25  109.89  3.000
 G1D  H4   C24  C25  110.00  3.000
 G1D  C23  C24  C25  110.78  3.000
 G1D  H6   C16  C15  119.80  3.000
 G1D  H6   C16  C17  120.06  3.000
 G1D  C15  C16  C17  120.14  3.000
 G1D  H7   C17  C18  120.28  3.000
 G1D  H7   C17  C16  120.21  3.000
 G1D  C18  C17  C16  119.51  3.000
 G1D  H8   C19  C14  119.73  3.000
 G1D  H8   C19  C18  119.35  3.000
 G1D  C14  C19  C18  120.91  3.000
 G1D  H9   C18  C19  119.73  3.000
 G1D  H9   C18  C17  120.14  3.000
 G1D  C19  C18  C17  120.13  3.000
 G1D  H10  C28  N29  116.66  3.000
 G1D  H10  C28  C27  120.31  3.000
 G1D  N29  C28  C27  123.03  3.000
 G1D  H11  C34  C33  119.84  3.000
 G1D  H11  C34  C35  120.07  3.000
 G1D  C33  C34  C35  120.09  3.000
 G1D  H12  C33  C32  119.50  3.000
 G1D  H12  C33  C34  119.55  3.000
 G1D  C32  C33  C34  120.94  3.000
 G1D  C37  C32  C31  120.77  3.000
 G1D  C31  C32  C33  120.76  3.000
 G1D  C37  C32  C33  118.42  3.000
 G1D  H14  C31  H13  106.74  3.000
 G1D  H14  C31  C09  109.06  3.000
 G1D  H13  C31  C09  108.40  3.000
 G1D  H14  C31  C32  109.93  3.000
 G1D  H13  C31  C32  110.42  3.000
 G1D  C09  C31  C32  112.14  3.000
 G1D  H15  C30  N29  116.31  3.000
 G1D  H15  C30  C25  119.51  3.000
 G1D  N29  C30  C25  124.18  3.000
 G1D  H18  C01  H17  107.90  3.000
 G1D  H18  C01  H16  108.82  3.000
 G1D  H17  C01  H16  107.63  3.000
 G1D  H18  C01  C02  112.17  3.000
 G1D  H17  C01  C02  109.08  3.000
 G1D  H16  C01  C02  111.08  3.000
 G1D  O05  C02  C04  103.00  3.000
 G1D  O05  C02  C03  110.89  3.000
 G1D  C04  C02  C03  109.72  3.000
 G1D  O05  C02  C01  111.31  3.000
 G1D  C03  C02  C01  111.79  3.000
 G1D  C04  C02  C01  109.78  3.000
 G1D  H21  C03  H20  108.11  3.000
 G1D  H21  C03  H19  108.02  3.000
 G1D  H20  C03  H19  107.93  3.000
 G1D  H21  C03  C02  112.47  3.000
 G1D  H20  C03  C02  110.86  3.000
 G1D  H19  C03  C02  109.30  3.000
 G1D  H24  C04  H23  107.77  3.000
 G1D  H24  C04  H22  107.85  3.000
 G1D  H23  C04  H22  108.38  3.000
 G1D  H24  C04  C02  109.88  3.000
 G1D  H23  C04  C02  111.36  3.000
 G1D  H22  C04  C02  111.46  3.000
 G1D  O07  C06  O05  125.42  3.000
 G1D  O07  C06  N08  124.67  3.000
 G1D  O05  C06  N08  109.89  3.000
 G1D  H25  C09  N08  106.92  3.000
 G1D  H25  C09  C10  108.54  3.000
 G1D  N08  C09  C10  111.49  3.000
 G1D  H25  C09  C31  108.06  3.000
 G1D  C10  C09  C31  110.41  3.000
 G1D  N08  C09  C31  111.27  3.000
 G1D  H27  C10  H26  105.88  3.000
 G1D  H27  C10  N11  108.48  3.000
 G1D  H26  C10  N11  114.21  3.000
 G1D  H27  C10  C09  109.51  3.000
 G1D  H26  C10  C09  107.27  3.000
 G1D  N11  C10  C09  111.29  3.000
 G1D  H28  C12  N11  107.65  3.000
 G1D  H28  C12  C13  106.30  3.000
 G1D  N11  C12  C13  116.31  3.000
 G1D  H28  C12  C20  108.60  3.000
 G1D  N11  C12  C20  108.74  3.000
 G1D  C13  C12  C20  109.01  3.000
 G1D  H30  C13  H29  105.88  3.000
 G1D  H30  C13  C14  110.12  3.000
 G1D  H29  C13  C14  110.50  3.000
 G1D  H30  C13  C12  108.58  3.000
 G1D  H29  C13  C12  108.27  3.000
 G1D  C14  C13  C12  113.21  3.000
 G1D  C15  C14  C13  120.60  3.000
 G1D  C15  C14  C19  118.36  3.000
 G1D  C13  C14  C19  121.01  3.000
 G1D  H31  C15  C14  119.48  3.000
 G1D  H31  C15  C16  119.58  3.000
 G1D  C14  C15  C16  120.95  3.000
 G1D  H33  C23  H32  106.91  3.000
 G1D  H33  C23  N22  110.34  3.000
 G1D  H32  C23  N22  109.89  3.000
 G1D  H33  C23  C24  109.60  3.000
 G1D  H32  C23  C24  109.70  3.000
 G1D  N22  C23  C24  110.34  3.000
 G1D  H34  C27  C28  120.38  3.000
 G1D  H34  C27  C26  121.15  3.000
 G1D  C28  C27  C26  118.47  3.000
 G1D  H35  C37  C32  119.50  3.000
 G1D  H35  C37  C36  119.61  3.000
 G1D  C32  C37  C36  120.89  3.000
 G1D  H36  N08  C09  117.94  3.000
 G1D  H36  N08  C06  117.99  3.000
 G1D  C09  N08  C06  123.11  3.000
 G1D  H37  N11  C12  110.81  3.000
 G1D  H37  N11  C10  111.30  3.000
 G1D  C12  N11  C10  115.44  3.000
 G1D  H39  N22  C23  118.34  3.000
 G1D  H39  N22  C20  119.11  3.000
 G1D  C23  N22  C20  122.49  3.000
 G1D  C30  N29  C28  117.86  3.000
 G1D  C06  O05  C02  122.39  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
 G1D  CONST_01  C28  C27  C26  C25     0.00   0.0  0
 G1D  CONST_02  C28  N29  C30  C25     0.00   0.0  0
 G1D  CONST_03  N29  C28  C27  C26     0.00   0.0  0
 G1D  CONST_04  N29  C30  C25  C26     0.00   0.0  0
 G1D  CONST_05  C32  C33  C34  C35     0.00   0.0  0
 G1D  CONST_06  C32  C37  C36  C35     0.00   0.0  0
 G1D  CONST_07  C33  C34  C35  C36     0.00   0.0  0
 G1D  CONST_08  C33  C32  C37  C36     0.00   0.0  0
 G1D  CONST_09  C19  C14  C15  C16     0.00   0.0  0
 G1D  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 G1D  CONST_11  C14  C15  C16  C17     0.00   0.0  0
 G1D  CONST_12  C14  C19  C18  C17     0.00   0.0  0
 G1D  CONST_13  C15  C14  C19  C18     0.00   0.0  0
 G1D  CONST_14  C15  C16  C17  C18     0.00   0.0  0
 G1D  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 G1D  CONST_16  C37  C32  C33  C34     0.00   0.0  0
 G1D  CONST_17  C27  C28  N29  C30     0.00   0.0  0
 G1D  CONST_18  C27  C26  C25  C30     0.00   0.0  0
 G1D  CONST_19  C31  C32  C37  C36   180.00   0.0  0
 G1D  CONST_20  C27  C26  C25  C24   180.00   0.0  0
 G1D  CONST_21  N29  C30  C25  C24   180.00   0.0  0
 G1D  CONST_22  C13  C14  C15  C16   180.00   0.0  0
 G1D  CONST_23  C13  C14  C19  C18   180.00   0.0  0
 G1D  CONST_24  C31  C32  C33  C34   180.00   0.0  0
 G1D  CONST_25  H34  C27  C26  C25   180.00   0.0  0
 G1D  CONST_26  H10  C28  C27  C26   180.00   0.0  0
 G1D  CONST_27  H15  C30  C25  C26   180.00   0.0  0
 G1D  CONST_28  H12  C33  C34  C35   180.00   0.0  0
 G1D  CONST_29  H35  C37  C36  C35   180.00   0.0  0
 G1D  CONST_30  H11  C34  C35  C36   180.00   0.0  0
 G1D  CONST_31  H9   C18  C17  C16   180.00   0.0  0
 G1D  CONST_32  H31  C15  C16  C17   180.00   0.0  0
 G1D  CONST_33  H8   C19  C18  C17   180.00   0.0  0
 G1D  CONST_34  H7   C17  C18  C19   180.00   0.0  0
 G1D  CONST_35  H6   C16  C17  C18   180.00   0.0  0
 G1D  CONST_36  H1   C26  C27  C28   180.00   0.0  0
 G1D  CONST_37  H3   C36  C35  C34   180.00   0.0  0
 G1D  CONST_38  H2   C35  C34  C33   180.00   0.0  0
 G1D  CONST_39  C23  N22  C20  C12   180.00   0.0  0
 G1D  CONST_40  O21  C20  N22  C23     0.00   0.0  0
 G1D  CONST_41  H39  N22  C20  C12     0.00   0.0  0
 G1D  Var_01    C23  C24  C25  C26    80.47  30.0  2
 G1D  Var_02    C12  C13  C14  C19    82.60  30.0  2
 G1D  Var_03    C09  C31  C32  C33    93.95  30.0  2
 G1D  Var_04    N22  C23  C24  C25  -179.63  30.0  3
 G1D  Var_05    C24  C23  N22  C20   178.20  30.0  3
 G1D  Var_06    N08  C06  O05  C02   173.57  30.0  3
 G1D  Var_07    O05  C06  N08  C09  -171.92  30.0  2
 G1D  Var_08    C12  N11  C10  C09  -174.22  30.0  1
 G1D  Var_09    H22  C04  C02  C01    58.14  30.0  3
 G1D  Var_10    H19  C03  C02  C01    67.04  30.0  3
 G1D  Var_11    H16  C01  C02  C03   175.57  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
 G1D  chir_01  C09  C31  N08  C10  positiv
 G1D  chir_02  C12  N11  C13  C20  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
 G1D  plan-1  C35  0.020
 G1D  plan-1  C36  0.020
 G1D  plan-1  C34  0.020
 G1D  plan-1  C33  0.020
 G1D  plan-1  C32  0.020
 G1D  plan-1  C31  0.020
 G1D  plan-1  C37  0.020
 G1D  plan-1  H2   0.020
 G1D  plan-1  H3   0.020
 G1D  plan-1  H11  0.020
 G1D  plan-1  H12  0.020
 G1D  plan-1  H35  0.020
 G1D  plan-2  C25  0.020
 G1D  plan-2  C26  0.020
 G1D  plan-2  C24  0.020
 G1D  plan-2  C28  0.020
 G1D  plan-2  C30  0.020
 G1D  plan-2  C27  0.020
 G1D  plan-2  N29  0.020
 G1D  plan-2  H1   0.020
 G1D  plan-2  H10  0.020
 G1D  plan-2  H15  0.020
 G1D  plan-2  H34  0.020
 G1D  plan-3  C16  0.020
 G1D  plan-3  C17  0.020
 G1D  plan-3  C19  0.020
 G1D  plan-3  C18  0.020
 G1D  plan-3  C13  0.020
 G1D  plan-3  C14  0.020
 G1D  plan-3  C15  0.020
 G1D  plan-3  H6   0.020
 G1D  plan-3  H7   0.020
 G1D  plan-3  H8   0.020
 G1D  plan-3  H9   0.020
 G1D  plan-3  H31  0.020
 G1D  plan-4  C20  0.020
 G1D  plan-4  C12  0.020
 G1D  plan-4  C23  0.020
 G1D  plan-4  N22  0.020
 G1D  plan-4  O21  0.020
 G1D  plan-4  H39  0.020
 G1D  plan-5  C06  0.020
 G1D  plan-5  N08  0.020
 G1D  plan-5  O05  0.020
 G1D  plan-5  O07  0.020

