# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:08:26 2021
#   Inital geometry file: a 192 line input string
#   Ligand name: (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCc1cc2NCCCCOCC[C@@H](C)C[C@H](NC(=O)c(c1)c2)[C@H](O)CNCc3cccc(c3)C(C)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
 E61  E61  (10S,12S)-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-17-(methoxymethyl)-10-methyl-7-oxa-2,13-diazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one  ligand  85  38  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E61
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
 E61  C3   C  CH1   0  -0.139  31.2266   6.1078  14.4712
 E61  C5   C  CH2   0  -0.436  32.2989   6.9518  15.1671
 E61  C8   C  CH1   0  -0.227  31.8124   8.2994  15.7046
 E61  C10  C  CH2   0  -0.459  32.9570   8.9865  16.4535
 E61  O16  O  O2    0  -0.486  31.5007  10.0941  18.1105
 E61  C13  C  CH2   0  -0.183  32.5639  10.2549  17.1990
 E61  C17  C  CH2   0  -0.147  31.8310   9.3676  19.2724
 E61  C20  C  CH2   0  -0.471  30.7482   9.5750  20.3164
 E61  C23  C  CH2   0  -0.449  29.4014   8.9288  19.9942
 E61  C26  C  CH2   0  -0.312  29.3882   7.4258  20.2799
 E61  C31  C  CR6   0   0.427  27.6466   6.5174  18.7660
 E61  C32  C  CR16  0  -0.402  28.4700   6.5553  17.6327
 E61  C34  C  CR6   0   0.009  27.9648   6.2435  16.3769
 E61  C35  C  CR16  0  -0.393  26.6253   5.9101  16.2151
 E61  C37  C  CR6   0   0.100  25.7950   5.8647  17.3300
 E61  C38  C  CR16  0  -0.390  26.3020   6.1636  18.5860
 E61  C40  C  CH2   0  -0.196  24.3424   5.5107  17.1789
 E61  C44  C  CH3   0  -0.398  22.6602   4.1234  18.0134
 E61  C48  C  C     0   0.516  28.8495   6.3078  15.1721
 E61  C50  C  CH3   0  -0.678  31.2576   9.1793  14.5876
 E61  C54  C  CH1   0   0.058  31.7670   4.7378  14.0123
 E61  C58  C  CH2   0  -0.283  30.7754   4.0287  13.1023
 E61  C63  C  CH2   0  -0.330  30.4660   2.0185  11.7734
 E61  C66  C  CR6   0   0.090  31.0101   2.4152  10.4196
 E61  C67  C  CR16  0  -0.368  32.2323   3.0608  10.2889
 E61  C69  C  CR6   0   0.190  32.7412   3.4209   9.0407
 E61  C70  C  CR16  0  -0.354  32.0074   3.0975   7.9051
 E61  C72  C  CR16  0  -0.229  30.7850   2.4434   8.0192
 E61  C74  C  CR16  0  -0.324  30.2840   2.1121   9.2678
 E61  C76  C  CH1   0  -0.324  34.0467   4.1760   8.9400
 E61  C78  C  CH3   0  -0.644  35.2035   3.4022   9.5706
 E61  C82  C  CH3   0  -0.652  33.9134   5.5645   9.5690
 E61  N1   N  NH1   0  -0.635  30.1162   5.9081  15.3798
 E61  N29  N  NH1   0  -0.694  28.1246   6.7765  20.0210
 E61  N61  N  NH1   0  -0.607  31.1592   2.6483  12.8748
 E61  O43  O  O2    0  -0.482  24.0247   4.4573  18.0540
 E61  O49  O  O     0  -0.489  28.4274   6.6995  14.0921
 E61  O56  O  OH1   0  -0.652  32.9761   4.8707  13.3010
 E61  H1   H  HCH1  0   0.254  30.8464   6.6436  13.5986
 E61  H2   H  HCH2  0   0.229  32.7258   6.3701  15.9939
 E61  H3   H  HCH2  0   0.232  33.1133   7.1391  14.4622
 E61  H4   H  HCH1  0   0.223  31.0108   8.1209  16.4299
 E61  H5   H  HCH2  0   0.230  33.4099   8.2753  17.1527
 E61  H6   H  HCH2  0   0.226  33.7527   9.2538  15.7489
 E61  H7   H  HCH2  0   0.209  33.4502  10.6513  17.7145
 E61  H8   H  HCH2  0   0.225  32.2415  11.0234  16.4926
 E61  H9   H  HCH2  0   0.196  31.9587   8.2984  19.0525
 E61  H10  H  HCH2  0   0.207  32.7916   9.7173  19.6769
 E61  H11  H  HCH2  0   0.226  31.1193   9.1840  21.2692
 E61  H12  H  HCH2  0   0.236  30.6189  10.6500  20.4659
 E61  H13  H  HCH2  0   0.230  29.1265   9.1213  18.9536
 E61  H14  H  HCH2  0   0.233  28.6235   9.3935  20.6056
 E61  H15  H  HCH2  0   0.256  29.6223   7.2628  21.3336
 E61  H16  H  HCH2  0   0.231  30.1781   6.9142  19.7237
 E61  H17  H  HCR6  0   0.248  29.5035   6.8583  17.7346
 E61  H18  H  HCR6  0   0.248  26.2366   5.6714  15.2335
 E61  H19  H  HCR6  0   0.255  25.6485   6.1339  19.4510
 E61  H20  H  HCH2  0   0.215  23.7228   6.3924  17.4003
 E61  H21  H  HCH2  0   0.221  24.1320   5.2346  16.1365
 E61  H22  H  HCH3  0   0.236  22.4931   3.3062  18.7140
 E61  H23  H  HCH3  0   0.205  22.0219   4.9664  18.3049
 E61  H24  H  HCH3  0   0.205  22.3461   3.7943  17.0157
 E61  H25  H  HCH3  0   0.235  30.9753  10.1668  14.9528
 E61  H26  H  HCH3  0   0.216  32.0014   9.3191  13.7986
 E61  H27  H  HCH3  0   0.234  30.3680   8.7480  14.1284
 E61  H28  H  HCH1  0   0.201  31.9187   4.1252  14.9162
 E61  H29  H  HCH2  0   0.232  30.7587   4.5557  12.1436
 E61  H30  H  HCH2  0   0.225  29.7625   4.1136  13.5172
 E61  H31  H  HCH2  0   0.209  29.3800   2.2047  11.7822
 E61  H32  H  HCH2  0   0.253  30.5794   0.9364  11.8854
 E61  H33  H  HCR6  0   0.260  32.7816   3.3085  11.1890
 E61  H34  H  HCR6  0   0.241  32.3867   3.3633   6.9250
 E61  H35  H  HCR6  0   0.246  30.2189   2.2013   7.1283
 E61  H36  H  HCR6  0   0.239  29.3238   1.6141   9.3498
 E61  H37  H  HCH1  0   0.234  34.2728   4.3079   7.8772
 E61  H38  H  HCH3  0   0.229  35.3232   2.4183   9.1148
 E61  H39  H  HCH3  0   0.227  36.1421   3.9445   9.4439
 E61  H40  H  HCH3  0   0.217  35.0503   3.2579  10.6418
 E61  H41  H  HCH3  0   0.226  33.1216   6.1414   9.0885
 E61  H42  H  HCH3  0   0.227  33.6749   5.4934  10.6322
 E61  H43  H  HCH3  0   0.224  34.8429   6.1282   9.4699
 E61  H44  H  HNH1  0   0.399  30.3447   5.5176  16.2813
 E61  H45  H  HNH1  0   0.381  27.4220   6.9118  20.7298
 E61  H46  H  HNH1  0   0.352  30.9885   2.1136  13.7162
 E61  H48  H  HOH1  0   0.455  33.6871   5.0479  13.9235

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
 E61  C76  C78  single    1.528  0.020  1.528
 E61  C76  C82  single    1.530  0.020  1.530
 E61  C76  C69  single    1.512  0.020  1.512
 E61  C70  C69  aromatic  1.390  0.020  1.390
 E61  C70  C72  aromatic  1.391  0.020  1.391
 E61  C69  C67  aromatic  1.395  0.020  1.395
 E61  C72  C74  aromatic  1.386  0.020  1.386
 E61  C67  C66  aromatic  1.388  0.020  1.388
 E61  C74  C66  aromatic  1.395  0.020  1.395
 E61  C66  C63  single    1.512  0.020  1.512
 E61  C63  N61  single    1.446  0.020  1.446
 E61  N61  C58  single    1.451  0.020  1.451
 E61  C58  C54  single    1.521  0.020  1.521
 E61  O56  C54  single    1.409  0.020  1.409
 E61  O49  C48  double    1.224  0.020  1.224
 E61  C54  C3   single    1.543  0.020  1.543
 E61  C3   C5   single    1.532  0.020  1.532
 E61  C3   N1   single    1.449  0.020  1.449
 E61  C50  C8   single    1.526  0.020  1.526
 E61  C48  N1   single    1.344  0.020  1.344
 E61  C48  C34  single    1.496  0.020  1.496
 E61  C5   C8   single    1.530  0.020  1.530
 E61  C35  C34  single    1.390  0.020  1.390
 E61  C35  C37  aromatic  1.391  0.020  1.391
 E61  C8   C10  single    1.531  0.020  1.531
 E61  C34  C32  aromatic  1.389  0.020  1.389
 E61  C40  C37  single    1.503  0.020  1.503
 E61  C40  O43  single    1.406  0.020  1.406
 E61  C37  C38  aromatic  1.387  0.020  1.387
 E61  C10  C13  single    1.523  0.020  1.523
 E61  O43  C44  single    1.405  0.020  1.405
 E61  C13  O16  single    1.410  0.020  1.410
 E61  C32  C31  aromatic  1.401  0.020  1.401
 E61  C38  C31  single    1.402  0.020  1.402
 E61  O16  C17  single    1.410  0.020  1.410
 E61  C31  N29  single    1.368  0.020  1.368
 E61  C17  C20  single    1.518  0.020  1.518
 E61  N29  C26  single    1.444  0.020  1.444
 E61  C23  C26  single    1.530  0.020  1.530
 E61  C23  C20  single    1.528  0.020  1.528
 E61  C3   H1   single    0.970  0.020  1.090
 E61  C5   H2   single    0.970  0.020  1.090
 E61  C5   H3   single    0.970  0.020  1.090
 E61  C8   H4   single    0.970  0.020  1.090
 E61  C10  H5   single    0.970  0.020  1.090
 E61  C10  H6   single    0.970  0.020  1.090
 E61  C13  H7   single    0.970  0.020  1.090
 E61  C13  H8   single    0.970  0.020  1.090
 E61  C17  H9   single    0.970  0.020  1.090
 E61  C17  H10  single    0.970  0.020  1.090
 E61  C20  H11  single    0.970  0.020  1.090
 E61  C20  H12  single    0.970  0.020  1.090
 E61  C23  H13  single    0.970  0.020  1.090
 E61  C23  H14  single    0.970  0.020  1.090
 E61  C26  H15  single    0.970  0.020  1.090
 E61  C26  H16  single    0.970  0.020  1.090
 E61  C32  H17  single    0.930  0.020  1.080
 E61  C35  H18  single    0.930  0.020  1.080
 E61  C38  H19  single    0.930  0.020  1.080
 E61  C40  H20  single    0.970  0.020  1.090
 E61  C40  H21  single    0.970  0.020  1.090
 E61  C44  H22  single    0.970  0.020  1.090
 E61  C44  H23  single    0.970  0.020  1.090
 E61  C44  H24  single    0.970  0.020  1.090
 E61  C50  H25  single    0.970  0.020  1.090
 E61  C50  H26  single    0.970  0.020  1.090
 E61  C50  H27  single    0.970  0.020  1.090
 E61  C54  H28  single    0.970  0.020  1.090
 E61  C58  H29  single    0.970  0.020  1.090
 E61  C58  H30  single    0.970  0.020  1.090
 E61  C63  H31  single    0.970  0.020  1.090
 E61  C63  H32  single    0.970  0.020  1.090
 E61  C67  H33  single    0.930  0.020  1.080
 E61  C70  H34  single    0.930  0.020  1.080
 E61  C72  H35  single    0.930  0.020  1.080
 E61  C74  H36  single    0.930  0.020  1.080
 E61  C76  H37  single    0.970  0.020  1.090
 E61  C78  H38  single    0.970  0.020  1.090
 E61  C78  H39  single    0.970  0.020  1.090
 E61  C78  H40  single    0.970  0.020  1.090
 E61  C82  H41  single    0.970  0.020  1.090
 E61  C82  H42  single    0.970  0.020  1.090
 E61  C82  H43  single    0.970  0.020  1.090
 E61  N1   H44  single    0.860  0.020  1.020
 E61  N29  H45  single    0.890  0.020  1.040
 E61  N61  H46  single    0.890  0.020  1.040
 E61  O56  H48  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
 E61  H1   C3   N1   107.57  3.000
 E61  H1   C3   C54  108.66  3.000
 E61  N1   C3   C54  109.43  3.000
 E61  H1   C3   C5   109.65  3.000
 E61  N1   C3   C5   109.12  3.000
 E61  C54  C3   C5   112.29  3.000
 E61  H3   C5   H2   106.66  3.000
 E61  H3   C5   C8   108.21  3.000
 E61  H2   C5   C8   109.02  3.000
 E61  H3   C5   C3   108.84  3.000
 E61  H2   C5   C3   108.81  3.000
 E61  C8   C5   C3   114.98  3.000
 E61  H4   C8   C50  108.20  3.000
 E61  H4   C8   C10  107.24  3.000
 E61  C50  C8   C10  111.78  3.000
 E61  H4   C8   C5   108.76  3.000
 E61  C10  C8   C5   109.24  3.000
 E61  C50  C8   C5   111.48  3.000
 E61  H6   C10  H5   105.57  3.000
 E61  H6   C10  C13  107.40  3.000
 E61  H5   C10  C13  109.58  3.000
 E61  H6   C10  C8   109.74  3.000
 E61  H5   C10  C8   109.27  3.000
 E61  C13  C10  C8   114.86  3.000
 E61  C17  O16  C13  114.52  3.000
 E61  H8   C13  H7   106.71  3.000
 E61  H8   C13  O16  106.01  3.000
 E61  H7   C13  O16  110.25  3.000
 E61  H8   C13  C10  110.21  3.000
 E61  H7   C13  C10  108.77  3.000
 E61  O16  C13  C10  114.59  3.000
 E61  H10  C17  H9   106.35  3.000
 E61  H10  C17  C20  109.07  3.000
 E61  H9   C17  C20  110.69  3.000
 E61  H10  C17  O16  110.13  3.000
 E61  H9   C17  O16  111.33  3.000
 E61  C20  C17  O16  109.22  3.000
 E61  H12  C20  H11  105.80  3.000
 E61  H12  C20  C23  109.91  3.000
 E61  H11  C20  C23  109.34  3.000
 E61  H12  C20  C17  108.22  3.000
 E61  H11  C20  C17  107.93  3.000
 E61  C23  C20  C17  115.20  3.000
 E61  H14  C23  H13  106.17  3.000
 E61  H14  C23  C26  107.89  3.000
 E61  H13  C23  C26  110.40  3.000
 E61  H14  C23  C20  109.24  3.000
 E61  H13  C23  C20  110.35  3.000
 E61  C26  C23  C20  112.56  3.000
 E61  H16  C26  H15  105.44  3.000
 E61  H16  C26  N29  109.31  3.000
 E61  H15  C26  N29  107.07  3.000
 E61  H16  C26  C23  111.02  3.000
 E61  H15  C26  C23  108.97  3.000
 E61  N29  C26  C23  114.57  3.000
 E61  N29  C31  C38  120.05  3.000
 E61  N29  C31  C32  122.12  3.000
 E61  C38  C31  C32  117.81  3.000
 E61  H17  C32  C34  119.70  3.000
 E61  H17  C32  C31  119.52  3.000
 E61  C34  C32  C31  120.76  3.000
 E61  C48  C34  C35  119.11  3.000
 E61  C35  C34  C32  120.64  3.000
 E61  C48  C34  C32  120.22  3.000
 E61  H18  C35  C37  120.36  3.000
 E61  H18  C35  C34  120.30  3.000
 E61  C37  C35  C34  119.33  3.000
 E61  C40  C37  C38  119.67  3.000
 E61  C38  C37  C35  120.05  3.000
 E61  C40  C37  C35  120.28  3.000
 E61  H19  C38  C37  119.74  3.000
 E61  H19  C38  C31  118.84  3.000
 E61  C37  C38  C31  121.41  3.000
 E61  H21  C40  H20  106.53  3.000
 E61  H21  C40  O43  111.04  3.000
 E61  H20  C40  O43  110.36  3.000
 E61  H21  C40  C37  109.86  3.000
 E61  H20  C40  C37  109.60  3.000
 E61  O43  C40  C37  109.41  3.000
 E61  H24  C44  H23  107.81  3.000
 E61  H24  C44  H22  108.43  3.000
 E61  H23  C44  H22  108.44  3.000
 E61  H24  C44  O43  112.07  3.000
 E61  H23  C44  O43  112.01  3.000
 E61  H22  C44  O43  107.97  3.000
 E61  O49  C48  N1   123.81  3.000
 E61  N1   C48  C34  114.83  3.000
 E61  O49  C48  C34  121.36  3.000
 E61  H27  C50  H26  107.56  3.000
 E61  H27  C50  H25  106.75  3.000
 E61  H26  C50  H25  107.59  3.000
 E61  H27  C50  C8   112.14  3.000
 E61  H26  C50  C8   110.76  3.000
 E61  H25  C50  C8   111.79  3.000
 E61  H28  C54  O56  110.38  3.000
 E61  H28  C54  C58  108.73  3.000
 E61  O56  C54  C58  107.53  3.000
 E61  H28  C54  C3   107.33  3.000
 E61  O56  C54  C3   111.53  3.000
 E61  C58  C54  C3   111.32  3.000
 E61  H30  C58  H29  106.25  3.000
 E61  H30  C58  N61  112.15  3.000
 E61  H29  C58  N61  108.96  3.000
 E61  H30  C58  C54  109.83  3.000
 E61  H29  C58  C54  108.03  3.000
 E61  N61  C58  C54  111.40  3.000
 E61  H32  C63  H31  105.58  3.000
 E61  H32  C63  N61  107.65  3.000
 E61  H31  C63  N61  113.13  3.000
 E61  H32  C63  C66  108.30  3.000
 E61  H31  C63  C66  108.51  3.000
 E61  N61  C63  C66  113.28  3.000
 E61  C74  C66  C67  118.79  3.000
 E61  C74  C66  C63  119.67  3.000
 E61  C67  C66  C63  121.54  3.000
 E61  H33  C67  C69  119.96  3.000
 E61  H33  C67  C66  118.33  3.000
 E61  C69  C67  C66  121.69  3.000
 E61  C76  C69  C70  121.18  3.000
 E61  C70  C69  C67  118.57  3.000
 E61  C76  C69  C67  120.24  3.000
 E61  H34  C70  C72  119.80  3.000
 E61  H34  C70  C69  119.79  3.000
 E61  C72  C70  C69  120.41  3.000
 E61  H35  C72  C74  119.93  3.000
 E61  H35  C72  C70  119.80  3.000
 E61  C74  C72  C70  120.27  3.000
 E61  H36  C74  C72  119.86  3.000
 E61  H36  C74  C66  119.88  3.000
 E61  C72  C74  C66  120.26  3.000
 E61  H37  C76  C82  107.93  3.000
 E61  H37  C76  C78  107.78  3.000
 E61  C82  C76  C78  110.85  3.000
 E61  H37  C76  C69  107.65  3.000
 E61  C82  C76  C69  110.53  3.000
 E61  C78  C76  C69  111.93  3.000
 E61  H40  C78  H39  107.48  3.000
 E61  H40  C78  H38  107.83  3.000
 E61  H39  C78  H38  107.78  3.000
 E61  H40  C78  C76  111.44  3.000
 E61  H39  C78  C76  110.58  3.000
 E61  H38  C78  C76  111.56  3.000
 E61  H43  C82  H42  107.94  3.000
 E61  H43  C82  H41  107.75  3.000
 E61  H42  C82  H41  107.74  3.000
 E61  H43  C82  C76  110.92  3.000
 E61  H42  C82  C76  111.11  3.000
 E61  H41  C82  C76  111.22  3.000
 E61  H44  N1   C48  117.82  3.000
 E61  H44  N1   C3   116.12  3.000
 E61  C48  N1   C3   125.75  3.000
 E61  H45  N29  C31  115.31  3.000
 E61  H45  N29  C26  115.08  3.000
 E61  C31  N29  C26  123.74  3.000
 E61  H46  N61  C63  108.82  3.000
 E61  H46  N61  C58  109.14  3.000
 E61  C63  N61  C58  114.02  3.000
 E61  C44  O43  C40  112.30  3.000
 E61  H48  O56  C54  108.97  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
 E61  CONST_01  C35  C34  C32  C31     0.00   0.0  0
 E61  CONST_02  C35  C37  C38  C31     0.00   0.0  0
 E61  CONST_03  C37  C35  C34  C32     0.00   0.0  0
 E61  CONST_04  C37  C38  C31  C32     0.00   0.0  0
 E61  CONST_05  C38  C37  C35  C34     0.00   0.0  0
 E61  CONST_06  C38  C31  C32  C34     0.00   0.0  0
 E61  CONST_07  C70  C69  C67  C66     0.00   0.0  0
 E61  CONST_08  C70  C72  C74  C66     0.00   0.0  0
 E61  CONST_09  C72  C70  C69  C67     0.00   0.0  0
 E61  CONST_10  C72  C74  C66  C67     0.00   0.0  0
 E61  CONST_11  C74  C72  C70  C69     0.00   0.0  0
 E61  CONST_12  C74  C66  C67  C69     0.00   0.0  0
 E61  CONST_13  C34  C48  N1   C3    180.00   0.0  0
 E61  CONST_15  C38  C31  N29  C26   180.00   0.0  0
 E61  CONST_16  C40  C37  C38  C31   180.00   0.0  0
 E61  CONST_17  C40  C37  C35  C34   180.00   0.0  0
 E61  CONST_18  C69  C67  C66  C63   180.00   0.0  0
 E61  CONST_19  C72  C74  C66  C63   180.00   0.0  0
 E61  CONST_20  C76  C69  C67  C66   180.00   0.0  0
 E61  CONST_21  C76  C69  C70  C72   180.00   0.0  0
 E61  CONST_22  O49  C48  N1   C3      0.00   0.0  0
 E61  CONST_23  H18  C35  C34  C32   180.00   0.0  0
 E61  CONST_24  H19  C38  C31  C32   180.00   0.0  0
 E61  CONST_25  H17  C32  C34  C35   180.00   0.0  0
 E61  CONST_26  H35  C72  C74  C66   180.00   0.0  0
 E61  CONST_27  H34  C70  C69  C67   180.00   0.0  0
 E61  CONST_28  H36  C74  C66  C67   180.00   0.0  0
 E61  CONST_29  H33  C67  C69  C70   180.00   0.0  0
 E61  CONST_30  H44  N1   C48  C34     0.00   0.0  0
 E61  CONST_31  H45  N29  C31  C32   180.00   0.0  0
 E61  Var_01    O16  C13  C10  C8     54.95  30.0  1
 E61  Var_02    C23  C20  C17  O16    69.26  30.0  1
 E61  Var_03    C20  C17  O16  C13   165.11  30.0  1
 E61  Var_04    C26  C23  C20  C17    78.75  30.0  1
 E61  Var_05    N29  C26  C23  C20   178.57  30.0  1
 E61  Var_06    C31  N29  C26  C23    73.63  30.0  1
 E61  Var_07    N1   C48  C34  C32    36.92  30.0  1
 E61  Var_08    O43  C40  C37  C35   127.05  30.0  1
 E61  Var_09    C78  C76  C69  C67    59.08  30.0  2
 E61  Var_10    N61  C63  C66  C67    13.99  30.0  2
 E61  Var_11    C66  C63  N61  C58    77.96  30.0  2
 E61  Var_12    H38  C78  C76  C69    57.37  30.0  3
 E61  Var_13    H41  C82  C76  C69   -58.18  30.0  3
 E61  Var_14    C63  N61  C58  C54  -165.35  30.0  1
 E61  Var_15    H22  C44  O43  C40  -179.93  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
 E61  chir_01  C3   C54  C5  N1   positiv
 E61  chir_02  C8   C50  C5  C10  negativ
 E61  chir_03  C54  O56  C3  C58  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
 E61  plan-1  C31  0.020
 E61  plan-1  C32  0.020
 E61  plan-1  C34  0.020
 E61  plan-1  C35  0.020
 E61  plan-1  C37  0.020
 E61  plan-1  C38  0.020
 E61  plan-1  C40  0.020
 E61  plan-1  C48  0.020
 E61  plan-1  N29  0.020
 E61  plan-1  H17  0.020
 E61  plan-1  H18  0.020
 E61  plan-1  H19  0.020
 E61  plan-2  C63  0.020
 E61  plan-2  C66  0.020
 E61  plan-2  C67  0.020
 E61  plan-2  C69  0.020
 E61  plan-2  C70  0.020
 E61  plan-2  C72  0.020
 E61  plan-2  C74  0.020
 E61  plan-2  C76  0.020
 E61  plan-2  H33  0.020
 E61  plan-2  H34  0.020
 E61  plan-2  H35  0.020
 E61  plan-2  H36  0.020
 E61  plan-3  C3   0.020
 E61  plan-3  C34  0.020
 E61  plan-3  C48  0.020
 E61  plan-3  N1   0.020
 E61  plan-3  O49  0.020
 E61  plan-3  H44  0.020
 E61  plan-4  C26  0.020
 E61  plan-4  C31  0.020
 E61  plan-4  N29  0.020
 E61  plan-4  H45  0.020

