# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:41:39 2020
#   Inital geometry file: a 195 line input string
#   Ligand name: N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)C(=O)C[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](COC)C(=O)NCc2cccc3ccccc23
#
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
 7C7  7C7  N,N-diethyl-N~2~-(3-phenylpropanoyl)-L-asparaginyl-O-methyl-N-[(naphthalen-1-yl)methyl]-L-serinamide  peptide  81  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7C7
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
 7C7  C32  C  C     0   0.577   2.9143  -0.7012   0.1086
 7C7  O41  O  O     0  -0.491   1.8985  -1.1937   0.5805
 7C7  C33  C  CH2   0  -0.576   4.1631  -1.5077  -0.1708
 7C7  C34  C  CH2   0  -0.506   4.3146  -2.6993   0.7727
 7C7  C35  C  CR6   0   0.128   5.5410  -3.5043   0.4444
 7C7  C36  C  CR16  0  -0.308   6.7779  -3.1742   0.9943
 7C7  C37  C  CR16  0  -0.239   7.9187  -3.8957   0.6689
 7C7  C38  C  CR16  0  -0.274   7.8394  -4.9619  -0.2179
 7C7  C39  C  CR16  0  -0.239   6.6125  -5.2993  -0.7745
 7C7  C40  C  CR16  0  -0.311   5.4745  -4.5751  -0.4445
 7C7  C02  C  C     0   0.568   0.6469   0.8954  -0.8218
 7C7  C22  C  CH1   0  -0.155   1.8435   1.4691  -0.0584
 7C7  C23  C  CH2   0  -0.644   2.1360   2.8505  -0.6329
 7C7  C24  C  C     0   0.582   3.1340   3.6446   0.1963
 7C7  N25  N  NT    0  -0.448   3.4033   4.8980  -0.2163
 7C7  C26  C  CH2   0  -0.317   4.3257   5.7212   0.5534
 7C7  C27  C  CH3   0  -0.656   5.7735   5.5315   0.1297
 7C7  C28  C  CH2   0  -0.337   2.8137   5.5124  -1.3961
 7C7  C29  C  CH3   0  -0.653   1.5662   6.3243  -1.0843
 7C7  O30  O  O     0  -0.499   3.6482   3.1597   1.1962
 7C7  N31  N  NH1   0  -0.642   2.9796   0.5991  -0.2205
 7C7  N03  N  NH1   0  -0.631  -0.5256   0.9952  -0.1799
 7C7  C04  C  CH1   0  -0.259  -1.7410   0.4458  -0.7183
 7C7  C05  C  C     0   0.569  -2.9338   1.1319  -0.0568
 7C7  O18  O  O     0  -0.489  -2.8207   1.7583   0.9850
 7C7  C19  C  CH2   0  -0.125  -1.8261  -1.0639  -0.4959
 7C7  C21  C  CH3   0  -0.391  -1.8361  -2.6612   1.2049
 7C7  C11  C  CR16  0  -0.327  -8.3126  -1.7549  -0.7543
 7C7  C10  C  CR16  0  -0.247  -8.3699  -0.6013  -1.4818
 7C7  C12  C  CR66  0   0.112  -7.3001  -1.9414   0.2172
 7C7  C14  C  CR16  0  -0.319  -5.3483  -1.1263   1.4234
 7C7  C13  C  CR66  0   0.099  -6.3380  -0.9178   0.4329
 7C7  C15  C  CR16  0  -0.245  -5.3123  -2.2858   2.1506
 7C7  N06  N  NH1   0  -0.622  -4.0948   0.9445  -0.6984
 7C7  C07  C  CH2   0  -0.388  -5.3872   1.3672  -0.1960
 7C7  C08  C  CR6   0   0.075  -6.4094   0.2721  -0.3497
 7C7  C09  C  CR16  0  -0.321  -7.4093   0.4103  -1.2771
 7C7  C16  C  CR16  0  -0.262  -6.2603  -3.3028   1.9259
 7C7  C17  C  CR16  0  -0.311  -7.2340  -3.1299   0.9811
 7C7  H32  H  HCH2  0   0.280   4.1046  -1.8632  -1.2049
 7C7  H33  H  HCH2  0   0.264   5.0484  -0.8692  -0.1196
 7C7  H34  H  HCH2  0   0.251   4.3714  -2.3409   1.8031
 7C7  H35  H  HCH2  0   0.252   3.4271  -3.3298   0.7060
 7C7  H36  H  HCR6  0   0.246   6.8475  -2.3461   1.6906
 7C7  H37  H  HCR6  0   0.253   8.8697  -3.6286   1.1121
 7C7  H38  H  HCR6  0   0.253   8.7266  -5.5287  -0.4695
 7C7  H39  H  HCR6  0   0.253   6.5401  -6.1310  -1.4635
 7C7  H40  H  HCR6  0   0.247   4.5201  -4.8489  -0.8800
 7C7  H18  H  HCH1  0   0.273   1.5942   1.5644   1.0030
 7C7  H19  H  HCH2  0   0.293   2.4900   2.7424  -1.6619
 7C7  H20  H  HCH2  0   0.300   1.1987   3.4104  -0.6944
 7C7  H21  H  HCH2  0   0.245   4.0293   6.7631   0.4172
 7C7  H22  H  HCH2  0   0.249   4.2079   5.5034   1.6138
 7C7  H23  H  HCH3  0   0.232   6.4240   6.1961   0.6989
 7C7  H24  H  HCH3  0   0.231   6.1031   4.5074   0.3028
 7C7  H25  H  HCH3  0   0.226   5.9103   5.7601  -0.9281
 7C7  H26  H  HCH2  0   0.261   3.5715   6.1558  -1.8473
 7C7  H27  H  HCH2  0   0.261   2.5947   4.7528  -2.1441
 7C7  H28  H  HCH3  0   0.230   0.7775   5.6990  -0.6643
 7C7  H29  H  HCH3  0   0.232   1.7804   7.1199  -0.3701
 7C7  H30  H  HCH3  0   0.236   1.1804   6.7862  -1.9930
 7C7  H31  H  HNH1  0   0.403   3.8429   0.9789  -0.5720
 7C7  H5   H  HNH1  0   0.400  -0.5366   1.2688   0.7903
 7C7  H6   H  HCH1  0   0.299  -1.7680   0.6278  -1.7958
 7C7  H13  H  HCH2  0   0.230  -0.9324  -1.5335  -0.9273
 7C7  H14  H  HCH2  0   0.211  -2.6958  -1.4723  -1.0304
 7C7  H15  H  HCH3  0   0.204  -2.6481  -3.2417   0.7516
 7C7  H16  H  HCH3  0   0.209  -0.8820  -3.0990   0.8881
 7C7  H17  H  HCH3  0   0.232  -1.9153  -2.7530   2.2875
 7C7  H1   H  HCR6  0   0.257  -9.0420  -2.5407  -0.9108
 7C7  H2   H  HCR6  0   0.259  -9.1453  -0.4591  -2.2228
 7C7  H3   H  HCR6  0   0.247  -4.6109  -0.3631   1.6257
 7C7  H4   H  HCR6  0   0.258  -4.5491  -2.4216   2.9055
 7C7  H7   H  HNH1  0   0.405  -4.0853   0.4724  -1.5894
 7C7  H8   H  HCH2  0   0.269  -5.2690   1.6573   0.8481
 7C7  H9   H  HCH2  0   0.275  -5.7261   2.2559  -0.7328
 7C7  H10  H  HCR6  0   0.257  -7.4610   1.3146  -1.8719
 7C7  H11  H  HCR6  0   0.258  -6.2184  -4.2158   2.5054
 7C7  H12  H  HCR6  0   0.255  -7.9718  -3.9037   0.8059
 7C7  O01  O  O     0  -0.492   0.7652   0.4583  -1.9540
 7C7  O20  O  O2    0  -0.477  -1.9152  -1.2981   0.8797

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
 7C7  C39  C38  aromatic  1.389  0.020  1.389
 7C7  C39  C40  aromatic  1.389  0.020  1.389
 7C7  C38  C37  aromatic  1.389  0.020  1.389
 7C7  C40  C35  aromatic  1.393  0.020  1.393
 7C7  C37  C36  aromatic  1.388  0.020  1.388
 7C7  C35  C36  aromatic  1.393  0.020  1.393
 7C7  C35  C34  single    1.503  0.020  1.503
 7C7  C34  C33  single    1.527  0.020  1.527
 7C7  C33  C32  single    1.513  0.020  1.513
 7C7  O41  C32  double    1.224  0.020  1.224
 7C7  C32  N31  single    1.343  0.020  1.343
 7C7  N31  C22  single    1.440  0.020  1.440
 7C7  O30  C24  double    1.225  0.020  1.225
 7C7  C22  C02  single    1.531  0.020  1.531
 7C7  C22  C23  single    1.524  0.020  1.524
 7C7  C27  C26  single    1.520  0.020  1.520
 7C7  C19  O20  single    1.398  0.020  1.398
 7C7  C19  C04  single    1.528  0.020  1.528
 7C7  C24  C23  single    1.521  0.020  1.521
 7C7  C24  N25  single    1.347  0.020  1.347
 7C7  C02  N03  single    1.340  0.020  1.340
 7C7  C02  O01  double    1.219  0.020  1.219
 7C7  N03  C04  single    1.438  0.020  1.438
 7C7  C26  N25  single    1.456  0.020  1.456
 7C7  C21  O20  single    1.404  0.020  1.404
 7C7  N25  C28  single    1.455  0.020  1.455
 7C7  C04  C05  single    1.527  0.020  1.527
 7C7  C28  C29  single    1.521  0.020  1.521
 7C7  C05  O18  double    1.221  0.020  1.221
 7C7  C05  N06  single    1.340  0.020  1.340
 7C7  N06  C07  single    1.450  0.020  1.450
 7C7  C07  C08  single    1.506  0.020  1.506
 7C7  C14  C15  aromatic  1.369  0.020  1.369
 7C7  C14  C13  aromatic  1.416  0.020  1.416
 7C7  C15  C16  aromatic  1.408  0.020  1.408
 7C7  C08  C13  aromatic  1.426  0.020  1.426
 7C7  C08  C09  aromatic  1.371  0.020  1.371
 7C7  C13  C12  aromatic  1.421  0.020  1.421
 7C7  C16  C17  aromatic  1.368  0.020  1.368
 7C7  C09  C10  aromatic  1.410  0.020  1.410
 7C7  C12  C17  aromatic  1.414  0.020  1.414
 7C7  C12  C11  aromatic  1.416  0.020  1.416
 7C7  C10  C11  aromatic  1.365  0.020  1.365
 7C7  C11  H1   single    0.930  0.020  1.080
 7C7  C10  H2   single    0.930  0.020  1.080
 7C7  C14  H3   single    0.930  0.020  1.080
 7C7  C15  H4   single    0.930  0.020  1.080
 7C7  N03  H5   single    0.860  0.020  1.020
 7C7  C04  H6   single    0.970  0.020  1.090
 7C7  N06  H7   single    0.860  0.020  1.020
 7C7  C07  H8   single    0.970  0.020  1.090
 7C7  C07  H9   single    0.970  0.020  1.090
 7C7  C09  H10  single    0.930  0.020  1.080
 7C7  C16  H11  single    0.930  0.020  1.080
 7C7  C17  H12  single    0.930  0.020  1.080
 7C7  C19  H13  single    0.970  0.020  1.090
 7C7  C19  H14  single    0.970  0.020  1.090
 7C7  C21  H15  single    0.970  0.020  1.090
 7C7  C21  H16  single    0.970  0.020  1.090
 7C7  C21  H17  single    0.970  0.020  1.090
 7C7  C22  H18  single    0.970  0.020  1.090
 7C7  C23  H19  single    0.970  0.020  1.090
 7C7  C23  H20  single    0.970  0.020  1.090
 7C7  C26  H21  single    0.970  0.020  1.090
 7C7  C26  H22  single    0.970  0.020  1.090
 7C7  C27  H23  single    0.970  0.020  1.090
 7C7  C27  H24  single    0.970  0.020  1.090
 7C7  C27  H25  single    0.970  0.020  1.090
 7C7  C28  H26  single    0.970  0.020  1.090
 7C7  C28  H27  single    0.970  0.020  1.090
 7C7  C29  H28  single    0.970  0.020  1.090
 7C7  C29  H29  single    0.970  0.020  1.090
 7C7  C29  H30  single    0.970  0.020  1.090
 7C7  N31  H31  single    0.860  0.020  1.020
 7C7  C33  H32  single    0.970  0.020  1.090
 7C7  C33  H33  single    0.970  0.020  1.090
 7C7  C34  H34  single    0.970  0.020  1.090
 7C7  C34  H35  single    0.970  0.020  1.090
 7C7  C36  H36  single    0.930  0.020  1.080
 7C7  C37  H37  single    0.930  0.020  1.080
 7C7  C38  H38  single    0.930  0.020  1.080
 7C7  C39  H39  single    0.930  0.020  1.080
 7C7  C40  H40  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
 7C7  N31  C32  C33  115.52  3.000
 7C7  N31  C32  O41  121.65  3.000
 7C7  C33  C32  O41  122.82  3.000
 7C7  H33  C33  H32  106.09  3.000
 7C7  H33  C33  C34  110.27  3.000
 7C7  H32  C33  C34  109.59  3.000
 7C7  H33  C33  C32  110.41  3.000
 7C7  H32  C33  C32  107.66  3.000
 7C7  C34  C33  C32  112.57  3.000
 7C7  H35  C34  H34  106.83  3.000
 7C7  H35  C34  C35  109.93  3.000
 7C7  H34  C34  C35  109.83  3.000
 7C7  H35  C34  C33  109.42  3.000
 7C7  H34  C34  C33  109.38  3.000
 7C7  C35  C34  C33  111.33  3.000
 7C7  C40  C35  C36  118.44  3.000
 7C7  C36  C35  C34  120.74  3.000
 7C7  C40  C35  C34  120.80  3.000
 7C7  H36  C36  C37  119.64  3.000
 7C7  H36  C36  C35  119.44  3.000
 7C7  C37  C36  C35  120.92  3.000
 7C7  H37  C37  C38  120.05  3.000
 7C7  H37  C37  C36  119.84  3.000
 7C7  C38  C37  C36  120.10  3.000
 7C7  H38  C38  C39  120.25  3.000
 7C7  H38  C38  C37  120.23  3.000
 7C7  C39  C38  C37  119.52  3.000
 7C7  H39  C39  C40  119.81  3.000
 7C7  H39  C39  C38  120.06  3.000
 7C7  C40  C39  C38  120.13  3.000
 7C7  H40  C40  C39  119.62  3.000
 7C7  H40  C40  C35  119.50  3.000
 7C7  C39  C40  C35  120.89  3.000
 7C7  N03  C02  C22  114.65  3.000
 7C7  N03  C02  O01  123.79  3.000
 7C7  C22  C02  O01  121.43  3.000
 7C7  H18  C22  N31  109.97  3.000
 7C7  H18  C22  C23  109.29  3.000
 7C7  N31  C22  C23  110.71  3.000
 7C7  H18  C22  C02  109.76  3.000
 7C7  C23  C22  C02  107.56  3.000
 7C7  N31  C22  C02  109.52  3.000
 7C7  H20  C23  H19  105.97  3.000
 7C7  H20  C23  C24  109.01  3.000
 7C7  H19  C23  C24  110.62  3.000
 7C7  H20  C23  C22  108.70  3.000
 7C7  H19  C23  C22  109.10  3.000
 7C7  C24  C23  C22  113.17  3.000
 7C7  O30  C24  N25  122.33  3.000
 7C7  N25  C24  C23  116.75  3.000
 7C7  O30  C24  C23  120.92  3.000
 7C7  C28  N25  C26  116.52  3.000
 7C7  C28  N25  C24  124.08  3.000
 7C7  C26  N25  C24  119.39  3.000
 7C7  H22  C26  H21  106.44  3.000
 7C7  H22  C26  C27  110.45  3.000
 7C7  H21  C26  C27  110.05  3.000
 7C7  H22  C26  N25  109.45  3.000
 7C7  H21  C26  N25  107.55  3.000
 7C7  C27  C26  N25  112.67  3.000
 7C7  H25  C27  H24  108.24  3.000
 7C7  H25  C27  H23  107.68  3.000
 7C7  H24  C27  H23  108.03  3.000
 7C7  H25  C27  C26  111.31  3.000
 7C7  H24  C27  C26  111.16  3.000
 7C7  H23  C27  C26  110.28  3.000
 7C7  H27  C28  H26  105.48  3.000
 7C7  H27  C28  C29  110.39  3.000
 7C7  H26  C28  C29  109.85  3.000
 7C7  H27  C28  N25  110.13  3.000
 7C7  H26  C28  N25  107.62  3.000
 7C7  C29  C28  N25  113.05  3.000
 7C7  H30  C29  H29  107.84  3.000
 7C7  H30  C29  H28  107.94  3.000
 7C7  H29  C29  H28  107.95  3.000
 7C7  H30  C29  C28  110.23  3.000
 7C7  H29  C29  C28  111.26  3.000
 7C7  H28  C29  C28  111.48  3.000
 7C7  H31  N31  C22  119.21  3.000
 7C7  H31  N31  C32  119.52  3.000
 7C7  C22  N31  C32  121.27  3.000
 7C7  H5   N03  C04  117.05  3.000
 7C7  H5   N03  C02  119.38  3.000
 7C7  C04  N03  C02  122.10  3.000
 7C7  H6   C04  C19  107.85  3.000
 7C7  H6   C04  C05  109.45  3.000
 7C7  C19  C04  C05  109.72  3.000
 7C7  H6   C04  N03  109.04  3.000
 7C7  C05  C04  N03  109.05  3.000
 7C7  C19  C04  N03  111.71  3.000
 7C7  N06  C05  O18  124.10  3.000
 7C7  N06  C05  C04  114.00  3.000
 7C7  O18  C05  C04  121.87  3.000
 7C7  H14  C19  H13  107.10  3.000
 7C7  H14  C19  C04  109.89  3.000
 7C7  H13  C19  C04  108.67  3.000
 7C7  H14  C19  O20  111.45  3.000
 7C7  H13  C19  O20  111.52  3.000
 7C7  C04  C19  O20  108.19  3.000
 7C7  H17  C21  H16  108.47  3.000
 7C7  H17  C21  H15  108.21  3.000
 7C7  H16  C21  H15  108.28  3.000
 7C7  H17  C21  O20  107.93  3.000
 7C7  H16  C21  O20  111.70  3.000
 7C7  H15  C21  O20  112.13  3.000
 7C7  H1   C11  C12  119.02  3.000
 7C7  H1   C11  C10  120.51  3.000
 7C7  C12  C11  C10  120.47  3.000
 7C7  H2   C10  C09  119.57  3.000
 7C7  H2   C10  C11  120.40  3.000
 7C7  C09  C10  C11  120.03  3.000
 7C7  C17  C12  C13  119.45  3.000
 7C7  C17  C12  C11  120.98  3.000
 7C7  C13  C12  C11  119.57  3.000
 7C7  H3   C14  C15  118.74  3.000
 7C7  H3   C14  C13  120.28  3.000
 7C7  C15  C14  C13  120.98  3.000
 7C7  C08  C13  C14  122.81  3.000
 7C7  C08  C13  C12  118.93  3.000
 7C7  C14  C13  C12  118.25  3.000
 7C7  H4   C15  C16  119.70  3.000
 7C7  H4   C15  C14  119.70  3.000
 7C7  C16  C15  C14  120.60  3.000
 7C7  H7   N06  C07  116.82  3.000
 7C7  H7   N06  C05  118.72  3.000
 7C7  C07  N06  C05  124.46  3.000
 7C7  H9   C07  H8   106.73  3.000
 7C7  H9   C07  C08  109.33  3.000
 7C7  H8   C07  C08  111.40  3.000
 7C7  H9   C07  N06  110.10  3.000
 7C7  H8   C07  N06  108.23  3.000
 7C7  C08  C07  N06  110.96  3.000
 7C7  C09  C08  C07  119.40  3.000
 7C7  C09  C08  C13  119.47  3.000
 7C7  C07  C08  C13  121.12  3.000
 7C7  H10  C09  C08  119.36  3.000
 7C7  H10  C09  C10  119.11  3.000
 7C7  C08  C09  C10  121.53  3.000
 7C7  H11  C16  C17  120.27  3.000
 7C7  H11  C16  C15  119.85  3.000
 7C7  C17  C16  C15  119.88  3.000
 7C7  H12  C17  C16  120.41  3.000
 7C7  H12  C17  C12  118.76  3.000
 7C7  C16  C17  C12  120.83  3.000
 7C7  C21  O20  C19  112.76  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
 7C7  CONST_01  C38  C39  C40  C35     0.00   0.0  0
 7C7  CONST_02  C38  C37  C36  C35     0.00   0.0  0
 7C7  CONST_03  C39  C38  C37  C36     0.00   0.0  0
 7C7  CONST_04  C39  C40  C35  C36     0.00   0.0  0
 7C7  CONST_05  C40  C39  C38  C37     0.00   0.0  0
 7C7  CONST_06  C40  C35  C36  C37     0.00   0.0  0
 7C7  CONST_07  C14  C13  C12  C11   180.00   0.0  0
 7C7  CONST_08  C08  C13  C12  C11     0.00   0.0  0
 7C7  CONST_09  C16  C17  C12  C11   180.00   0.0  0
 7C7  CONST_10  C08  C09  C10  C11     0.00   0.0  0
 7C7  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 7C7  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 7C7  CONST_13  C17  C12  C11  C10   180.00   0.0  0
 7C7  CONST_14  C15  C14  C13  C12     0.00   0.0  0
 7C7  CONST_15  C09  C08  C13  C12     0.00   0.0  0
 7C7  CONST_16  C15  C16  C17  C12     0.00   0.0  0
 7C7  CONST_17  C09  C10  C11  C12     0.00   0.0  0
 7C7  CONST_18  C17  C16  C15  C14     0.00   0.0  0
 7C7  CONST_19  C09  C08  C13  C14   180.00   0.0  0
 7C7  CONST_20  C17  C12  C13  C14     0.00   0.0  0
 7C7  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 7C7  CONST_22  C16  C17  C12  C13     0.00   0.0  0
 7C7  CONST_23  C08  C13  C14  C15   180.00   0.0  0
 7C7  CONST_24  C17  C12  C13  C08   180.00   0.0  0
 7C7  CONST_25  C39  C40  C35  C34   180.00   0.0  0
 7C7  CONST_26  C37  C36  C35  C34   180.00   0.0  0
 7C7  CONST_27  C07  C08  C09  C10   180.00   0.0  0
 7C7  CONST_28  C07  C08  C13  C12   180.00   0.0  0
 7C7  CONST_29  C07  C08  C13  C14     0.00   0.0  0
 7C7  CONST_30  H39  C39  C40  C35   180.00   0.0  0
 7C7  CONST_31  H37  C37  C36  C35   180.00   0.0  0
 7C7  CONST_32  H38  C38  C37  C36   180.00   0.0  0
 7C7  CONST_33  H40  C40  C35  C36   180.00   0.0  0
 7C7  CONST_34  H36  C36  C37  C38   180.00   0.0  0
 7C7  CONST_35  H12  C17  C12  C11     0.00   0.0  0
 7C7  CONST_36  H10  C09  C10  C11   180.00   0.0  0
 7C7  CONST_37  H3   C14  C13  C12   180.00   0.0  0
 7C7  CONST_38  H11  C16  C17  C12   180.00   0.0  0
 7C7  CONST_39  H2   C10  C11  C12   180.00   0.0  0
 7C7  CONST_40  H4   C15  C14  C13   180.00   0.0  0
 7C7  CONST_41  H1   C11  C12  C13   180.00   0.0  0
 7C7  CONST_42  C22  N31  C32  O41     0.00   0.0  0
 7C7  CONST_43  C22  N31  C32  C33   180.00   0.0  0
 7C7  CONST_44  C04  N03  C02  O01     0.00   0.0  0
 7C7  CONST_45  C04  N03  C02  C22   180.00   0.0  0
 7C7  CONST_46  C26  N25  C24  C23   180.00   0.0  0
 7C7  CONST_47  C28  N25  C24  C23     0.00   0.0  0
 7C7  CONST_48  O30  C24  N25  C26     0.00   0.0  0
 7C7  CONST_49  O30  C24  N25  C28   180.00   0.0  0
 7C7  CONST_50  C07  N06  C05  C04   180.00   0.0  0
 7C7  CONST_51  C07  N06  C05  O18     0.00   0.0  0
 7C7  CONST_52  H31  N31  C32  O41   180.00   0.0  0
 7C7  CONST_53  H5   N03  C02  O01   180.00   0.0  0
 7C7  CONST_54  H7   N06  C05  C04     0.00   0.0  0
 7C7  Var_01    C40  C35  C34  C33   -91.04  30.0  2
 7C7  Var_02    N06  C07  C08  C13    69.30  30.0  2
 7C7  Var_03    C35  C34  C33  C32   178.28  30.0  1
 7C7  Var_04    C08  C07  N06  C05  -134.17  30.0  3
 7C7  Var_05    C34  C33  C32  O41   -29.12  30.0  1
 7C7  Var_06    O30  C24  C23  C22     1.87  30.0  1
 7C7  Var_07    C27  C26  N25  C24    87.90  30.0  2
 7C7  Var_08    C29  C28  N25  C24    93.80  30.0  3
 7C7  Var_09    H23  C27  C26  N25   177.52  30.0  3
 7C7  Var_10    H28  C29  C28  N25   -61.79  30.0  3
 7C7  Var_11    H15  C21  O20  C19   -60.80  30.0  3
 7C7  Var_12    H13  C19  O20  C21   -53.34  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
 7C7  chir_01  C22  N31  C02  C23  positiv
 7C7  chir_02  C04  N03  C19  C05  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
 7C7  plan-1  C34  0.020
 7C7  plan-1  C35  0.020
 7C7  plan-1  C36  0.020
 7C7  plan-1  C37  0.020
 7C7  plan-1  C38  0.020
 7C7  plan-1  C39  0.020
 7C7  plan-1  C40  0.020
 7C7  plan-1  H36  0.020
 7C7  plan-1  H37  0.020
 7C7  plan-1  H38  0.020
 7C7  plan-1  H39  0.020
 7C7  plan-1  H40  0.020
 7C7  plan-2  C11  0.020
 7C7  plan-2  C10  0.020
 7C7  plan-2  C12  0.020
 7C7  plan-2  C14  0.020
 7C7  plan-2  C13  0.020
 7C7  plan-2  C15  0.020
 7C7  plan-2  C07  0.020
 7C7  plan-2  C08  0.020
 7C7  plan-2  C09  0.020
 7C7  plan-2  C16  0.020
 7C7  plan-2  C17  0.020
 7C7  plan-2  H1   0.020
 7C7  plan-2  H2   0.020
 7C7  plan-2  H3   0.020
 7C7  plan-2  H4   0.020
 7C7  plan-2  H10  0.020
 7C7  plan-2  H11  0.020
 7C7  plan-2  H12  0.020
 7C7  plan-3  C32  0.020
 7C7  plan-3  O41  0.020
 7C7  plan-3  C33  0.020
 7C7  plan-3  C22  0.020
 7C7  plan-3  N31  0.020
 7C7  plan-3  H31  0.020
 7C7  plan-4  C02  0.020
 7C7  plan-4  C22  0.020
 7C7  plan-4  N03  0.020
 7C7  plan-4  C04  0.020
 7C7  plan-4  H5   0.020
 7C7  plan-4  O01  0.020
 7C7  plan-5  C23  0.020
 7C7  plan-5  C24  0.020
 7C7  plan-5  N25  0.020
 7C7  plan-5  C26  0.020
 7C7  plan-5  C28  0.020
 7C7  plan-5  O30  0.020
 7C7  plan-6  C04  0.020
 7C7  plan-6  C05  0.020
 7C7  plan-6  O18  0.020
 7C7  plan-6  N06  0.020
 7C7  plan-6  C07  0.020
 7C7  plan-6  H7   0.020

