# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:56:27 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H](NC(=O)[C@@H](O)CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(N)=O)C(=O)NCCCCNC(N)=N
#
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
 E69  E69  N~2~-[(3S)-4-({(2R)-1-[(4-carbamimidamidobutyl)amino]-4-methyl-1-oxopentan-2-yl}amino)-3-hydroxy-4-oxobutanoyl]-L-arginyl-L-prolinamide  peptide  92  43  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_E69
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
 E69  N1   N  NH1   0  -0.619    2.1969  -0.3020  -0.3585
 E69  C4   C  CH1   0  -0.245    3.4569  -0.7640   0.1722
 E69  C5   C  CH2   0  -0.396    3.3862  -0.9865   1.6901
 E69  C6   C  CH1   0  -0.242    2.3839  -2.0478   2.1432
 E69  C7   C  CH3   0  -0.664    2.7636  -3.4459   1.6655
 E69  C8   C  CH3   0  -0.651    2.2657  -2.0186   3.6645
 E69  C9   C  C     0   0.577    4.5245   0.2886  -0.1142
 E69  O3   O  O     0  -0.497    4.2523   1.4815  -0.1240
 E69  N2   N  NH1   0  -0.641    5.7614  -0.1849  -0.2860
 E69  C10  C  CH2   0  -0.233    6.9186   0.6767  -0.4291
 E69  C11  C  CH2   0  -0.481    8.1949  -0.1426  -0.5215
 E69  C12  C  CH2   0  -0.459    9.4250   0.7530  -0.5753
 E69  C13  C  CH2   0  -0.229   10.7104  -0.0499  -0.6956
 E69  N3   N  NH1   0  -0.646   11.8546   0.8335  -0.6792
 E69  C14  C  C     0   0.546   13.1162   0.3363  -0.8778
 E69  N4   N  N     0  -0.713   13.2874  -0.8691  -1.2781
 E69  N5   N  NH2   0  -0.840   14.1137   1.2416  -0.5772
 E69  C3   C  C     0   0.508    1.3770  -1.0342  -1.1209
 E69  O2   O  O     0  -0.484    1.6097  -2.1742  -1.4976
 E69  C2   C  CH1   0  -0.067    0.0509  -0.3624  -1.4743
 E69  O1   O  OH1   0  -0.656   -0.5150  -0.9633  -2.6009
 E69  C1   C  CH2   0  -0.618   -0.8866  -0.4354  -0.2674
 E69  C15  C  C     0   0.588   -2.1949   0.2643  -0.5633
 E69  O4   O  O     0  -0.496   -2.2451   1.3282  -1.1633
 E69  N6   N  NH1   0  -0.645   -3.2982  -0.3509  -0.1112
 E69  C16  C  CH1   0  -0.190   -4.5925   0.2700  -0.2284
 E69  C21  C  C     0   0.570   -4.6265   1.5747   0.5666
 E69  O5   O  O     0  -0.499   -4.0013   1.6932   1.6107
 E69  C17  C  CH2   0  -0.472   -5.6813  -0.6640   0.3022
 E69  C18  C  CH2   0  -0.454   -5.8481  -1.9261  -0.5338
 E69  C19  C  CH2   0  -0.234   -7.0178  -2.7640  -0.0401
 E69  N7   N  NH1   0  -0.648   -7.1377  -3.9742  -0.8194
 E69  C20  C  C     0   0.547   -8.2636  -4.7508  -0.7361
 E69  N9   N  NH2   0  -0.840   -8.1194  -5.9864  -1.3349
 E69  N8   N  N     0  -0.715   -9.3095  -4.3277  -0.1276
 E69  N10  N  NT    0  -0.461   -5.4071   2.5542   0.0892
 E69  C22  C  CH1   0  -0.211   -5.5778   3.7704   0.8521
 E69  C26  C  C     0   0.531   -6.3824   3.4937   2.1205
 E69  O6   O  O     0  -0.480   -7.1783   2.5713   2.1890
 E69  C23  C  CH2   0  -0.468   -6.3530   4.6803  -0.1100
 E69  C24  C  CH2   0  -0.479   -7.1827   3.6995  -0.9307
 E69  C25  C  CH2   0  -0.279   -6.2517   2.5042  -1.1030
 E69  N11  N  NH2   0  -0.804   -6.1770   4.3753   3.1078
 E69  H24  H  HNH1  0   0.403    1.9382   0.6488  -0.1384
 E69  H14  H  HCH1  0   0.283    3.7087  -1.6972  -0.3334
 E69  H15  H  HCH2  0   0.236    4.3845  -1.2596   2.0481
 E69  H16  H  HCH2  0   0.238    3.1372  -0.0302   2.1619
 E69  H17  H  HCH1  0   0.221    1.4016  -1.7928   1.7297
 E69  H21  H  HCH3  0   0.214    3.7604  -3.7181   2.0207
 E69  H22  H  HCH3  0   0.228    2.0628  -4.1876   2.0525
 E69  H23  H  HCH3  0   0.234    2.7557  -3.5318   0.5789
 E69  H18  H  HCH3  0   0.227    1.9679  -1.0320   4.0234
 E69  H19  H  HCH3  0   0.228    1.5241  -2.7388   4.0135
 E69  H20  H  HCH3  0   0.215    3.2186  -2.2707   4.1367
 E69  H1   H  HNH1  0   0.405    5.9060  -1.1823  -0.2914
 E69  H2   H  HCH2  0   0.236    6.8129   1.2992  -1.3219
 E69  H3   H  HCH2  0   0.235    6.9765   1.3557   0.4263
 E69  H4   H  HCH2  0   0.236    8.2656  -0.8093   0.3434
 E69  H5   H  HCH2  0   0.237    8.1605  -0.7798  -1.4108
 E69  H6   H  HCH2  0   0.232    9.3474   1.4438  -1.4198
 E69  H7   H  HCH2  0   0.227    9.4594   1.3681   0.3306
 E69  H8   H  HCH2  0   0.208   10.7608  -0.7934   0.1108
 E69  H9   H  HCH2  0   0.228   10.7109  -0.6089  -1.6326
 E69  H10  H  HNH1  0   0.377   11.7919   1.5857  -0.0099
 E69  H13  H  H     0   0.315   14.2695  -1.0532  -1.4465
 E69  H11  H  HNH2  0   0.382   13.8890   2.2149  -0.7169
 E69  H12  H  HNH2  0   0.384   15.0239   1.0135  -0.9436
 E69  H25  H  HCH1  0   0.267    0.2308   0.6887  -1.7159
 E69  H26  H  HOH1  0   0.444   -0.3334  -1.9106  -2.5500
 E69  H27  H  HCH2  0   0.272   -1.0524  -1.4775   0.0185
 E69  H28  H  HCH2  0   0.285   -0.4352   0.0621   0.5961
 E69  H29  H  HNH1  0   0.406   -3.2024  -1.1732   0.4635
 E69  H30  H  HCH1  0   0.277   -4.7833   0.4689  -1.2863
 E69  H40  H  HCH2  0   0.251   -5.4576  -0.9188   1.3426
 E69  H41  H  HCH2  0   0.258   -6.6265  -0.1147   0.3220
 E69  H42  H  HCH2  0   0.235   -6.0149  -1.6554  -1.5802
 E69  H43  H  HCH2  0   0.232   -4.9314  -2.5231  -0.5053
 E69  H44  H  HCH2  0   0.211   -6.8968  -2.9802   1.0295
 E69  H45  H  HCH2  0   0.233   -7.9427  -2.1956  -0.1386
 E69  H46  H  HNH1  0   0.378   -6.2736  -4.4802  -0.9413
 E69  H49  H  HNH2  0   0.382   -7.4846  -6.0322  -2.1175
 E69  H50  H  HNH2  0   0.384   -8.9825  -6.4678  -1.5304
 E69  H47  H  H     0   0.316  -10.0742  -4.9841  -0.2338
 E69  H37  H  HCH1  0   0.287   -4.6102   4.2050   1.1136
 E69  H35  H  HCH2  0   0.264   -6.9500   5.4297   0.4087
 E69  H36  H  HCH2  0   0.260   -5.6422   5.2083  -0.7480
 E69  H33  H  HCH2  0   0.248   -8.0767   3.4016  -0.3828
 E69  H34  H  HCH2  0   0.258   -7.4987   4.1093  -1.8886
 E69  H31  H  HCH2  0   0.249   -5.6436   2.5976  -2.0064
 E69  H32  H  HCH2  0   0.255   -6.8083   1.5689  -1.1650
 E69  H38  H  HNH2  0   0.407   -5.4879   5.1037   3.0366
 E69  H39  H  HNH2  0   0.401   -6.6984   4.3141   3.9671

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
 E69  C8   C6   single  1.526  0.020  1.526
 E69  C7   C6   single  1.525  0.020  1.525
 E69  C6   C5   single  1.528  0.020  1.528
 E69  C5   C4   single  1.536  0.020  1.536
 E69  N4   C14  double  1.282  0.020  1.282
 E69  C4   C9   single  1.526  0.020  1.526
 E69  C4   N1   single  1.443  0.020  1.443
 E69  O3   C9   double  1.224  0.020  1.224
 E69  C14  N3   single  1.371  0.020  1.371
 E69  C14  N5   single  1.380  0.020  1.380
 E69  C9   N2   single  1.336  0.020  1.336
 E69  N3   C13  single  1.446  0.020  1.446
 E69  N1   C3   single  1.338  0.020  1.338
 E69  C3   O2   double  1.223  0.020  1.223
 E69  C3   C2   single  1.528  0.020  1.528
 E69  C1   C2   single  1.530  0.020  1.530
 E69  C1   C15  single  1.513  0.020  1.513
 E69  O6   C26  double  1.220  0.020  1.220
 E69  N2   C10  single  1.450  0.020  1.450
 E69  N11  C26  single  1.339  0.020  1.339
 E69  O5   C21  double  1.223  0.020  1.223
 E69  N6   C15  single  1.342  0.020  1.342
 E69  N6   C16  single  1.440  0.020  1.440
 E69  C11  C12  single  1.523  0.020  1.523
 E69  C11  C10  single  1.519  0.020  1.519
 E69  C17  C16  single  1.529  0.020  1.529
 E69  C17  C18  single  1.523  0.020  1.523
 E69  C13  C12  single  1.520  0.020  1.520
 E69  C26  C22  single  1.527  0.020  1.527
 E69  C2   O1   single  1.397  0.020  1.397
 E69  C15  O4   double  1.222  0.020  1.222
 E69  C21  C16  single  1.528  0.020  1.528
 E69  C21  N10  single  1.340  0.020  1.340
 E69  C18  C19  single  1.521  0.020  1.521
 E69  C19  N7   single  1.444  0.020  1.444
 E69  N10  C22  single  1.446  0.020  1.446
 E69  N10  C25  single  1.462  0.020  1.462
 E69  C22  C23  single  1.534  0.020  1.534
 E69  N7   C20  single  1.370  0.020  1.370
 E69  C23  C24  single  1.524  0.020  1.524
 E69  C25  C24  single  1.525  0.020  1.525
 E69  C20  N8   double  1.282  0.020  1.282
 E69  C20  N9   single  1.381  0.020  1.381
 E69  N2   H1   single  0.860  0.020  1.020
 E69  C10  H2   single  0.970  0.020  1.090
 E69  C10  H3   single  0.970  0.020  1.090
 E69  C11  H4   single  0.970  0.020  1.090
 E69  C11  H5   single  0.970  0.020  1.090
 E69  C12  H6   single  0.970  0.020  1.090
 E69  C12  H7   single  0.970  0.020  1.090
 E69  C13  H8   single  0.970  0.020  1.090
 E69  C13  H9   single  0.970  0.020  1.090
 E69  N3   H10  single  0.890  0.020  1.040
 E69  N5   H11  single  0.890  0.020  1.040
 E69  N5   H12  single  0.890  0.020  1.040
 E69  N4   H13  single  0.890  0.020  1.040
 E69  C4   H14  single  0.970  0.020  1.090
 E69  C5   H15  single  0.970  0.020  1.090
 E69  C5   H16  single  0.970  0.020  1.090
 E69  C6   H17  single  0.970  0.020  1.090
 E69  C8   H18  single  0.970  0.020  1.090
 E69  C8   H19  single  0.970  0.020  1.090
 E69  C8   H20  single  0.970  0.020  1.090
 E69  C7   H21  single  0.970  0.020  1.090
 E69  C7   H22  single  0.970  0.020  1.090
 E69  C7   H23  single  0.970  0.020  1.090
 E69  N1   H24  single  0.860  0.020  1.020
 E69  C2   H25  single  0.970  0.020  1.090
 E69  O1   H26  single  0.850  0.020  0.980
 E69  C1   H27  single  0.970  0.020  1.090
 E69  C1   H28  single  0.970  0.020  1.090
 E69  N6   H29  single  0.860  0.020  1.020
 E69  C16  H30  single  0.970  0.020  1.090
 E69  C25  H31  single  0.970  0.020  1.090
 E69  C25  H32  single  0.970  0.020  1.090
 E69  C24  H33  single  0.970  0.020  1.090
 E69  C24  H34  single  0.970  0.020  1.090
 E69  C23  H35  single  0.970  0.020  1.090
 E69  C23  H36  single  0.970  0.020  1.090
 E69  C22  H37  single  0.970  0.020  1.090
 E69  N11  H38  single  0.860  0.020  1.020
 E69  N11  H39  single  0.860  0.020  1.020
 E69  C17  H40  single  0.970  0.020  1.090
 E69  C17  H41  single  0.970  0.020  1.090
 E69  C18  H42  single  0.970  0.020  1.090
 E69  C18  H43  single  0.970  0.020  1.090
 E69  C19  H44  single  0.970  0.020  1.090
 E69  C19  H45  single  0.970  0.020  1.090
 E69  N7   H46  single  0.890  0.020  1.040
 E69  N8   H47  single  0.890  0.020  1.040
 E69  N9   H49  single  0.890  0.020  1.040
 E69  N9   H50  single  0.890  0.020  1.040

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
 E69  H24  N1   C3   118.86  3.000
 E69  H24  N1   C4   116.43  3.000
 E69  C3   N1   C4   124.71  3.000
 E69  H14  C4   C9   109.97  3.000
 E69  H14  C4   C5   110.17  3.000
 E69  C9   C4   C5   108.52  3.000
 E69  H14  C4   N1   107.75  3.000
 E69  C9   C4   N1   108.72  3.000
 E69  C5   C4   N1   111.70  3.000
 E69  H16  C5   H15  106.51  3.000
 E69  H16  C5   C6   109.24  3.000
 E69  H15  C5   C6   109.13  3.000
 E69  H16  C5   C4   108.04  3.000
 E69  H15  C5   C4   108.50  3.000
 E69  C6   C5   C4   115.07  3.000
 E69  H17  C6   C8   107.60  3.000
 E69  H17  C6   C7   108.55  3.000
 E69  C8   C6   C7   110.42  3.000
 E69  H17  C6   C5   108.33  3.000
 E69  C7   C6   C5   112.35  3.000
 E69  C8   C6   C5   109.45  3.000
 E69  H23  C7   H22  107.18  3.000
 E69  H23  C7   H21  108.12  3.000
 E69  H22  C7   H21  107.53  3.000
 E69  H23  C7   C6   112.50  3.000
 E69  H22  C7   C6   110.61  3.000
 E69  H21  C7   C6   110.71  3.000
 E69  H20  C8   H19  107.59  3.000
 E69  H20  C8   H18  107.72  3.000
 E69  H19  C8   H18  107.82  3.000
 E69  H20  C8   C6   111.02  3.000
 E69  H19  C8   C6   111.03  3.000
 E69  H18  C8   C6   111.48  3.000
 E69  N2   C9   O3   123.41  3.000
 E69  N2   C9   C4   115.30  3.000
 E69  O3   C9   C4   121.21  3.000
 E69  H1   N2   C10  118.23  3.000
 E69  H1   N2   C9   118.98  3.000
 E69  C10  N2   C9   122.77  3.000
 E69  H3   C10  H2   106.88  3.000
 E69  H3   C10  C11  109.75  3.000
 E69  H2   C10  C11  109.78  3.000
 E69  H3   C10  N2   109.51  3.000
 E69  H2   C10  N2   109.99  3.000
 E69  C11  C10  N2   110.85  3.000
 E69  H5   C11  H4   106.83  3.000
 E69  H5   C11  C12  109.82  3.000
 E69  H4   C11  C12  109.51  3.000
 E69  H5   C11  C10  109.69  3.000
 E69  H4   C11  C10  109.56  3.000
 E69  C12  C11  C10  111.32  3.000
 E69  H7   C12  H6   106.62  3.000
 E69  H7   C12  C13  109.59  3.000
 E69  H6   C12  C13  109.42  3.000
 E69  H7   C12  C11  109.05  3.000
 E69  H6   C12  C11  109.96  3.000
 E69  C13  C12  C11  112.04  3.000
 E69  H9   C13  H8   106.48  3.000
 E69  H9   C13  N3   108.81  3.000
 E69  H8   C13  N3   111.67  3.000
 E69  H9   C13  C12  109.81  3.000
 E69  H8   C13  C12  109.77  3.000
 E69  N3   C13  C12  110.22  3.000
 E69  H10  N3   C14  115.08  3.000
 E69  H10  N3   C13  114.45  3.000
 E69  C14  N3   C13  120.35  3.000
 E69  N5   C14  N4   126.04  3.000
 E69  N5   C14  N3   113.32  3.000
 E69  N4   C14  N3   120.62  3.000
 E69  H13  N4   C14  110.62  3.000
 E69  H12  N5   H11  111.67  3.000
 E69  H12  N5   C14  115.17  3.000
 E69  H11  N5   C14  116.22  3.000
 E69  C2   C3   O2   120.25  3.000
 E69  C2   C3   N1   115.03  3.000
 E69  O2   C3   N1   124.69  3.000
 E69  H25  C2   C1   108.72  3.000
 E69  H25  C2   O1   107.58  3.000
 E69  C1   C2   O1   111.56  3.000
 E69  H25  C2   C3   109.33  3.000
 E69  O1   C2   C3   110.43  3.000
 E69  C1   C2   C3   109.17  3.000
 E69  H26  O1   C2   107.66  3.000
 E69  H28  C1   H27  106.83  3.000
 E69  H28  C1   C15  107.51  3.000
 E69  H27  C1   C15  111.16  3.000
 E69  H28  C1   C2   110.37  3.000
 E69  H27  C1   C2   110.16  3.000
 E69  C15  C1   C2   110.71  3.000
 E69  N6   C15  O4   122.05  3.000
 E69  O4   C15  C1   122.27  3.000
 E69  N6   C15  C1   115.67  3.000
 E69  H29  N6   C16  118.92  3.000
 E69  H29  N6   C15  119.22  3.000
 E69  C16  N6   C15  120.92  3.000
 E69  H30  C16  C17  108.82  3.000
 E69  H30  C16  C21  110.13  3.000
 E69  C17  C16  C21  108.97  3.000
 E69  H30  C16  N6   108.30  3.000
 E69  C21  C16  N6   110.22  3.000
 E69  C17  C16  N6   110.38  3.000
 E69  N10  C21  O5   122.08  3.000
 E69  N10  C21  C16  116.84  3.000
 E69  O5   C21  C16  121.04  3.000
 E69  H41  C17  H40  106.05  3.000
 E69  H41  C17  C18  109.36  3.000
 E69  H40  C17  C18  110.57  3.000
 E69  H41  C17  C16  108.35  3.000
 E69  H40  C17  C16  109.06  3.000
 E69  C18  C17  C16  113.18  3.000
 E69  H43  C18  H42  106.72  3.000
 E69  H43  C18  C19  109.58  3.000
 E69  H42  C18  C19  109.25  3.000
 E69  H43  C18  C17  110.24  3.000
 E69  H42  C18  C17  109.68  3.000
 E69  C19  C18  C17  111.26  3.000
 E69  H45  C19  H44  106.51  3.000
 E69  H45  C19  N7   108.53  3.000
 E69  H44  C19  N7   111.70  3.000
 E69  H45  C19  C18  109.63  3.000
 E69  H44  C19  C18  109.87  3.000
 E69  N7   C19  C18  110.50  3.000
 E69  H46  N7   C20  115.27  3.000
 E69  H46  N7   C19  114.48  3.000
 E69  C20  N7   C19  120.69  3.000
 E69  N8   C20  N9   125.91  3.000
 E69  N9   C20  N7   113.27  3.000
 E69  N8   C20  N7   120.81  3.000
 E69  H50  N9   H49  111.52  3.000
 E69  H50  N9   C20  114.99  3.000
 E69  H49  N9   C20  116.29  3.000
 E69  H47  N8   C20  110.62  3.000
 E69  C25  N10  C22  113.01  3.000
 E69  C25  N10  C21  127.01  3.000
 E69  C22  N10  C21  119.70  3.000
 E69  H37  C22  C23  111.21  3.000
 E69  H37  C22  C26  109.87  3.000
 E69  C23  C22  C26  111.22  3.000
 E69  H37  C22  N10  110.88  3.000
 E69  C23  C22  N10  103.16  3.000
 E69  C26  C22  N10  110.36  3.000
 E69  N11  C26  O6   123.79  3.000
 E69  N11  C26  C22  114.34  3.000
 E69  O6   C26  C22  121.81  3.000
 E69  H36  C23  H35  107.60  3.000
 E69  H36  C23  C24  110.55  3.000
 E69  H35  C23  C24  113.61  3.000
 E69  H36  C23  C22  108.93  3.000
 E69  H35  C23  C22  112.72  3.000
 E69  C24  C23  C22  103.36  3.000
 E69  H34  C24  H33  107.89  3.000
 E69  H34  C24  C25  111.89  3.000
 E69  H33  C24  C25  110.07  3.000
 E69  H34  C24  C23  112.93  3.000
 E69  H33  C24  C23  110.59  3.000
 E69  C25  C24  C23  103.46  3.000
 E69  H32  C25  H31  108.08  3.000
 E69  H32  C25  C24  111.55  3.000
 E69  H31  C25  C24  111.48  3.000
 E69  H32  C25  N10  111.75  3.000
 E69  H31  C25  N10  110.46  3.000
 E69  C24  C25  N10  103.52  3.000
 E69  H39  N11  H38  117.35  3.000
 E69  H39  N11  C26  120.64  3.000
 E69  H38  N11  C26  122.00  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
 E69  CONST_01  C22  N10  C21  C16   180.00   0.0  0
 E69  CONST_02  C25  N10  C21  C16     0.00   0.0  0
 E69  CONST_03  C22  N10  C21  O5      0.00   0.0  0
 E69  CONST_04  C25  N10  C21  O5    180.00   0.0  0
 E69  CONST_05  H38  N11  C26  C22     0.00   0.0  0
 E69  CONST_06  H39  N11  C26  C22   180.00   0.0  0
 E69  CONST_07  C10  N2   C9   C4    180.00   0.0  0
 E69  CONST_08  O2   C3   N1   C4      0.00   0.0  0
 E69  CONST_09  C2   C3   N1   C4    180.00   0.0  0
 E69  CONST_10  C10  N2   C9   O3      0.00   0.0  0
 E69  CONST_11  C16  N6   C15  C1    180.00   0.0  0
 E69  CONST_12  C16  N6   C15  O4      0.00   0.0  0
 E69  CONST_13  N4   C14  N3   C13     0.00   0.0  0
 E69  CONST_14  N5   C14  N3   C13   180.00   0.0  0
 E69  CONST_15  N8   C20  N7   C19     0.00   0.0  0
 E69  CONST_16  N9   C20  N7   C19   180.00   0.0  0
 E69  CONST_17  H1   N2   C9   C4      0.00   0.0  0
 E69  CONST_18  H24  N1   C3   O2    180.00   0.0  0
 E69  CONST_19  H29  N6   C15  C1      0.00   0.0  0
 E69  CONST_20  H13  N4   C14  N3    180.00   0.0  0
 E69  CONST_24  H47  N8   C20  N7    180.00   0.0  0
 E69  Var_01    C23  C24  C25  N10    28.63  30.0  1
 E69  Var_02    C24  C25  N10  C22    -9.57  30.0  1
 E69  Var_03    C25  C24  C23  C22   -36.94  30.0  1
 E69  Var_04    C8   C6   C5   C4   -171.60  30.0  2
 E69  Var_05    C11  C10  N2   C9    176.42  30.0  3
 E69  Var_06    C12  C11  C10  N2   -176.07  30.0  1
 E69  Var_07    C13  C12  C11  C10  -178.88  30.0  3
 E69  Var_08    N3   C13  C12  C11  -177.28  30.0  2
 E69  Var_09    C14  N3   C13  C12  -175.02  30.0  2
 E69  Var_10    N6   C15  C1   C2    139.22  30.0  3
 E69  Var_11    C19  C18  C17  C16  -175.12  30.0  3
 E69  Var_12    N7   C19  C18  C17  -178.37  30.0  3
 E69  Var_13    C20  N7   C19  C18  -167.03  30.0  3
 E69  Var_14    H18  C8   C6   C5     57.37  30.0  3
 E69  Var_15    H21  C7   C6   C5     57.61  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
 E69  chir_01  C4   C5   C9   N1   positiv
 E69  chir_02  C2   O1   C3   C1   positiv
 E69  chir_03  C16  N6   C17  C21  negativ
 E69  chir_04  C22  N10  C26  C23  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
 E69  plan-1  C4   0.020
 E69  plan-1  C9   0.020
 E69  plan-1  O3   0.020
 E69  plan-1  N2   0.020
 E69  plan-1  C10  0.020
 E69  plan-1  H1   0.020
 E69  plan-2  C13  0.020
 E69  plan-2  N3   0.020
 E69  plan-2  C14  0.020
 E69  plan-2  N4   0.020
 E69  plan-2  N5   0.020
 E69  plan-2  H10  0.020
 E69  plan-2  H13  0.020
 E69  plan-2  H11  0.020
 E69  plan-2  H12  0.020
 E69  plan-3  C19  0.020
 E69  plan-3  N7   0.020
 E69  plan-3  C20  0.020
 E69  plan-3  N9   0.020
 E69  plan-3  N8   0.020
 E69  plan-3  H46  0.020
 E69  plan-3  H49  0.020
 E69  plan-3  H50  0.020
 E69  plan-3  H47  0.020
 E69  plan-4  N1   0.020
 E69  plan-4  C4   0.020
 E69  plan-4  C3   0.020
 E69  plan-4  O2   0.020
 E69  plan-4  C2   0.020
 E69  plan-4  H24  0.020
 E69  plan-5  C1   0.020
 E69  plan-5  C15  0.020
 E69  plan-5  O4   0.020
 E69  plan-5  N6   0.020
 E69  plan-5  C16  0.020
 E69  plan-5  H29  0.020
 E69  plan-6  C16  0.020
 E69  plan-6  C21  0.020
 E69  plan-6  O5   0.020
 E69  plan-6  N10  0.020
 E69  plan-6  C22  0.020
 E69  plan-6  C25  0.020
 E69  plan-7  C22  0.020
 E69  plan-7  C26  0.020
 E69  plan-7  O6   0.020
 E69  plan-7  N11  0.020
 E69  plan-7  H38  0.020
 E69  plan-7  H39  0.020

