# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:45:03 2019
#
#   Inital geometry file: a 217 line input string
#   Ligand name: (2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NC(=O)[C@H](CC(O)=O)NC(=O)[C@@](C)(N)CCC\C=C\CCC[C@](C)(NC(=O)[C@H](CC(C)C)NC1=O)C(O)=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
L2A        L2A '(2S,5S,8S,11S,15E,20S)-20-amino-2-(carboxymethyl)-11,20-dimethyl-5,8-bis(2-methylpropyl)-3,6,9,21-tetraoxo-1,4,7,10-tetraazacyclohenicos-15-ene-11-carboxylic acid' L-peptide 92 43 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_L2A
#
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
L2A         N1     N   NH1    0  -0.320    3.1383    0.3626    1.7036
L2A         C1     C   CH1    0   0.022    3.1339    1.7051    2.2503
L2A         C2     C   C      0   0.306    1.8624    2.5493    2.0426
L2A         O1     O   O      0  -0.411    1.6418    3.4834    2.8476
L2A         C3     C   CH2    0  -0.255    4.3433    2.5557    1.8446
L2A         C4     C   C      0   0.332    5.6729    1.9424    2.3162
L2A         O2     O   O      0  -0.625    5.7126    0.7140    2.6405
L2A         O3     O   OC    -1  -0.555    6.6827    2.6966    2.3444
L2A         N2     N   NH1    0  -0.358    0.9871    2.2944    1.0069
L2A         C5     C   CH1    0   0.004   -0.0916    3.1964    0.7091
L2A         C6     C   C      0   0.295   -1.4810    2.5069    0.6993
L2A         O4     O   O      0  -0.396   -2.3656    2.9116    1.4834
L2A         C7     C   CH2    0  -0.171    0.0551    3.9456   -0.6260
L2A         C8     C   CH1    0  -0.108    1.2604    4.8720   -0.6665
L2A         C9     C   CH3    0  -0.205    1.3514    5.5204   -2.0341
L2A         C10    C   CH3    0  -0.217    1.1994    5.9294    0.4154
L2A         N3     N   NH1    0  -0.361   -1.7161    1.5180   -0.2214
L2A         C11    C   CH1    0   0.004   -2.9944    0.8616   -0.3633
L2A         C12    C   C      0   0.283   -2.7948   -0.6103   -0.8411
L2A         O5     O   O      0  -0.424   -1.9287   -0.8491   -1.7166
L2A         C13    C   CH2    0  -0.167   -3.9256    1.5100   -1.4063
L2A         C14    C   CH1    0  -0.116   -4.5870    2.7846   -0.9054
L2A         C15    C   CH3    0  -0.203   -5.0110    3.6467   -2.0774
L2A         C16    C   CH3    0  -0.203   -5.7838    2.4710   -0.0307
L2A         HN1    H   HNH1   0   0.231    3.6338   -0.2484    2.3295
L2A         H1     H   HCH1   0   0.130    3.1910    1.5694    3.3784
L2A         H3     H   HCH2   0   0.091    4.3829    2.6684    0.7319
L2A         H3A    H   HCH2   0   0.102    4.2364    3.5721    2.2998
L2A         HN2    H   HNH1   0   0.254    1.2314    1.6287    0.3075
L2A         H5     H   HCH1   0   0.157   -0.1567    3.9621    1.5467
L2A         H7     H   HCH2   0   0.087    0.1397    3.2123   -1.4712
L2A         H7A    H   HCH2   0   0.084   -0.8811    4.5434   -0.7835
L2A         H8     H   HCH1   0   0.112    2.1919    4.2556   -0.5071
L2A         H9     H   HCH3   0   0.066    2.2597    6.1669   -2.0944
L2A         H9A    H   HCH3   0   0.072    1.4172    4.7415   -2.8312
L2A         H9B    H   HCH3   0   0.058    0.4527    6.1536   -2.2294
L2A         H10    H   HCH3   0   0.059    0.2150    6.4556    0.3996
L2A        H10A    H   HCH3   0   0.110    1.3427    5.4623    1.4228
L2A        H10B    H   HCH3   0   0.062    2.0076    6.6846    0.2615
L2A         HN3    H   HNH1   0   0.248   -0.9834    1.1924   -0.8109
L2A         H11    H   HCH1   0   0.127   -3.5081    0.8934    0.6446
L2A         H13    H   HCH2   0   0.088   -3.3431    1.7230   -2.3407
L2A        H13A    H   HCH2   0   0.095   -4.7200    0.7634   -1.6732
L2A         H14    H   HCH1   0   0.114   -3.8423    3.3623   -0.2851
L2A         H15    H   HCH3   0   0.059   -5.5131    4.5751   -1.7131
L2A        H15A    H   HCH3   0   0.066   -4.1237    3.9399   -2.6883
L2A        H15B    H   HCH3   0   0.063   -5.7245    3.0927   -2.7337
L2A         H16    H   HCH3   0   0.090   -5.4705    1.8584    0.8492
L2A        H16A    H   HCH3   0   0.058   -6.2454    3.4162    0.3438
L2A        H16B    H   HCH3   0   0.064   -6.5552    1.9020   -0.6036
L2A         N      N   NH2    0  -0.337    5.3676   -1.4075    0.7449
L2A         CA     C   CT     0   0.012    4.1384   -1.2143   -0.0156
L2A         CB2    C   CH3    0  -0.193    4.4842   -1.0873   -1.5155
L2A         CB1    C   CH2    0  -0.152    3.1747   -2.4136    0.1076
L2A         CG     C   CH2    0  -0.157    2.5973   -2.6737    1.4813
L2A         CD     C   CH2    0  -0.121    2.1762   -4.1227    1.6629
L2A         C      C   C      0   0.262    3.3766    0.1009    0.3588
L2A         O      O   O      0  -0.401    2.9855    0.8708   -0.5449
L2A         CE     C   C1     0  -0.188    1.2563   -4.6067    0.6070
L2A         N4     N   NH1    0  -0.329   -3.6397   -1.5364   -0.3166
L2A         C17    C   CT     0  -0.002   -3.6141   -2.9674   -0.6190
L2A         C18    C   CH3    0  -0.202   -3.9040   -3.2224   -2.1032
L2A         C19    C   CH2    0  -0.150   -2.2354   -3.5652   -0.2639
L2A         C20    C   CH2    0  -0.151   -2.2435   -5.0731   -0.1563
L2A         C21    C   CH2    0  -0.131   -0.8400   -5.6457   -0.2262
L2A         C22    C   C      0   0.338   -4.7416   -3.7041    0.2209
L2A         O6     O   O      0  -0.573   -5.2328   -3.1116    1.2221
L2A         C23    C   C1     0  -0.147    0.0472   -5.1244    0.8423
L2A         HN     H   HNH2   0   0.186    5.9080   -0.5581    0.7531
L2A         HB2    H   HCH3   0   0.069    4.9988   -2.0110   -1.8692
L2A        HB2A    H   HCH3   0   0.087    3.5447   -0.9395   -2.0989
L2A        HB2B    H   HCH3   0   0.083    5.1475   -0.2069   -1.6874
L2A         HB1    H   HCH2   0   0.097    2.3290   -2.2405   -0.6111
L2A        HB1A    H   HCH2   0   0.085    3.7286   -3.3273   -0.2402
L2A         HG     H   HCH2   0   0.076    3.3420   -2.4386    2.2868
L2A         HGA    H   HCH2   0   0.101    1.7079   -2.0089    1.6448
L2A         HD     H   HCH2   0   0.070    3.0947   -4.7727    1.6554
L2A         HDA    H   HCH2   0   0.075    1.7028   -4.2298    2.6759
L2A         HE     H   H      0   0.116    1.6430   -4.5178   -0.4222
L2A         HN4    H   HNH1   0   0.254   -4.2500   -1.2922    0.4369
L2A         H18    H   HCH3   0   0.091   -3.9727   -4.3244   -2.2665
L2A        H18A    H   HCH3   0   0.059   -4.8809   -2.7682   -2.3938
L2A        H18B    H   HCH3   0   0.067   -3.0971   -2.7946   -2.7454
L2A         H19    H   HCH2   0   0.082   -1.4990   -3.2392   -1.0472
L2A        H19A    H   HCH2   0   0.077   -1.8829   -3.1462    0.7164
L2A         H20    H   HCH2   0   0.099   -2.7389   -5.3729    0.8050
L2A        H20A    H   HCH2   0   0.103   -2.8636   -5.5168   -0.9799
L2A         H21    H   HCH2   0   0.065   -0.9001   -6.7642   -0.1225
L2A        H21A    H   HCH2   0   0.071   -0.4020   -5.4300   -1.2378
L2A         H23    H   H      0   0.119   -0.3645   -5.1856    1.8632
L2A         HNA    H   HNH2   0   0.154    5.1669   -1.6431    1.6980
L2A         OXT    O   OC    -1  -0.561   -5.0923   -4.8488   -0.1721
#
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
L2A   HN1     N1    single        0.890 0.020     1.040
L2A   N1      C     single        1.391 0.020     1.391
L2A   N1      C1    single        1.450 0.020     1.450
L2A   C3      C1    single        1.533 0.020     1.533
L2A   C1      H1    single        0.970 0.020     1.090
L2A   C1      C2    single        1.540 0.020     1.540
L2A   C2      N2    single        1.380 0.020     1.380
L2A   C2      O1    double        1.253 0.020     1.253
L2A   C4      C3    single        1.538 0.020     1.538
L2A   H3      C3    single        0.970 0.020     1.090
L2A   C3      H3A   single        0.970 0.020     1.090
L2A   O2      C4    deloc         1.271 0.020     1.271
L2A   C4      O3    deloc         1.261 0.020     1.261
L2A   HN2     N2    single        0.890 0.020     1.040
L2A   N2      C5    single        1.437 0.020     1.437
L2A   C7      C5    single        1.538 0.020     1.538
L2A   C5      H5    single        0.970 0.020     1.090
L2A   C5      C6    single        1.551 0.020     1.551
L2A   N3      C6    single        1.371 0.020     1.371
L2A   C6      O4    double        1.249 0.020     1.249
L2A   H7      C7    single        0.970 0.020     1.090
L2A   C8      C7    single        1.521 0.020     1.521
L2A   C7      H7A   single        0.970 0.020     1.090
L2A   C10     C8    single        1.514 0.020     1.514
L2A   C8      H8    single        0.970 0.020     1.090
L2A   C8      C9    single        1.516 0.020     1.516
L2A   H9      C9    single        0.970 0.020     1.090
L2A   H9A     C9    single        0.970 0.020     1.090
L2A   C9      H9B   single        0.970 0.020     1.090
L2A   H10     C10   single        0.970 0.020     1.090
L2A  H10B     C10   single        0.970 0.020     1.090
L2A  H10A     C10   single        0.970 0.020     1.090
L2A   HN3     N3    single        0.860 0.020     1.020
L2A   N3      C11   single        1.444 0.020     1.444
L2A   C13     C11   single        1.541 0.020     1.541
L2A   C11     C12   single        1.560 0.020     1.560
L2A   C11     H11   single        0.970 0.020     1.090
L2A   N4      C12   single        1.359 0.020     1.359
L2A   C12     O5    double        1.254 0.020     1.254
L2A   H13     C13   single        0.970 0.020     1.090
L2A   C14     C13   single        1.521 0.020     1.521
L2A   C13    H13A   single        0.970 0.020     1.090
L2A   C15     C14   single        1.515 0.020     1.515
L2A   C16     C14   single        1.515 0.020     1.515
L2A   C14     H14   single        0.970 0.020     1.090
L2A  H15B     C15   single        0.970 0.020     1.090
L2A  H15A     C15   single        0.970 0.020     1.090
L2A   C15     H15   single        0.970 0.020     1.090
L2A  H16A     C16   single        0.970 0.020     1.090
L2A  H16B     C16   single        0.970 0.020     1.090
L2A   C16     H16   single        0.970 0.020     1.090
L2A   HN      N     single        0.890 0.020     1.040
L2A   N       CA    single        1.458 0.020     1.458
L2A   N       HNA   single        0.890 0.020     1.040
L2A   CB1     CA    single        1.543 0.020     1.543
L2A   CA      CB2   single        1.544 0.020     1.544
L2A   CA      C     single        1.565 0.020     1.565
L2A  HB2B     CB2   single        0.970 0.020     1.090
L2A   CB2     HB2   single        0.970 0.020     1.090
L2A   CB2    HB2A   single        0.970 0.020     1.090
L2A  HB1A     CB1   single        0.970 0.020     1.090
L2A   HB1     CB1   single        0.970 0.020     1.090
L2A   CB1     CG    single        1.513 0.020     1.513
L2A   HGA     CG    single        0.970 0.020     1.090
L2A   CG      CD    single        1.520 0.020     1.520
L2A   CG      HG    single        0.970 0.020     1.090
L2A   HD      CD    single        0.970 0.020     1.090
L2A   HDA     CD    single        0.970 0.020     1.090
L2A   CD      CE    single        1.482 0.020     1.482
L2A   C       O     double        1.250 0.020     1.250
L2A   CE      C23   double        1.336 0.020     1.336
L2A   CE      HE    single        0.930 0.020     1.080
L2A   HN4     N4    single        0.860 0.020     1.020
L2A   N4      C17   single        1.463 0.020     1.463
L2A   C19     C17   single        1.544 0.020     1.544
L2A   C17     C18   single        1.534 0.020     1.534
L2A   C17     C22   single        1.587 0.020     1.587
L2A  H18A     C18   single        0.970 0.020     1.090
L2A   C18    H18B   single        0.970 0.020     1.090
L2A   C18     H18   single        0.970 0.020     1.090
L2A   C20     C19   single        1.512 0.020     1.512
L2A  H19A     C19   single        0.970 0.020     1.090
L2A   C19     H19   single        0.970 0.020     1.090
L2A   C21     C20   single        1.517 0.020     1.517
L2A  H20A     C20   single        0.970 0.020     1.090
L2A   C20     H20   single        0.970 0.020     1.090
L2A   C23     C21   single        1.483 0.020     1.483
L2A  H21A     C21   single        0.970 0.020     1.090
L2A   C21     H21   single        0.970 0.020     1.090
L2A   C22     O6    deloc         1.263 0.020     1.263
L2A   H23     C23   single        0.930 0.020     1.080
L2A   C22     OXT   deloc         1.260 0.020     1.260
#
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
L2A   C       N1      HN1         113.78 3.000
L2A   C       N1      C1          122.65 3.000
L2A   HN1     N1      C1          109.24 3.000
L2A   H1      C1      C3          106.80 3.000
L2A   H1      C1      C2          103.91 3.000
L2A   C3      C1      C2          108.14 3.000
L2A   C2      C1      N1          117.34 3.000
L2A   H1      C1      N1          105.27 3.000
L2A   C3      C1      N1          114.31 3.000
L2A   N2      C2      O1          120.56 3.000
L2A   O1      C2      C1          117.87 3.000
L2A   N2      C2      C1          121.58 3.000
L2A   H3A     C3      H3          108.45 3.000
L2A   H3A     C3      C4          108.66 3.000
L2A   H3      C3      C4          108.32 3.000
L2A   H3A     C3      C1          108.72 3.000
L2A   H3      C3      C1          110.30 3.000
L2A   C4      C3      C1          112.30 3.000
L2A   O3      C4      O2          123.19 3.000
L2A   O3      C4      C3          117.43 3.000
L2A   O2      C4      C3          119.37 3.000
L2A   HN2     N2      C5          117.27 3.000
L2A   C5      N2      C2          121.04 3.000
L2A   HN2     N2      C2          119.66 3.000
L2A   H5      C5      C7          108.49 3.000
L2A   H5      C5      C6          104.64 3.000
L2A   C7      C5      C6          107.25 3.000
L2A   C6      C5      N2          113.24 3.000
L2A   H5      C5      N2          108.24 3.000
L2A   C7      C5      N2          114.46 3.000
L2A   N3      C6      O4          122.25 3.000
L2A   O4      C6      C5          119.09 3.000
L2A   N3      C6      C5          118.57 3.000
L2A   H7A     C7      H7          107.78 3.000
L2A   H7A     C7      C8          109.46 3.000
L2A   H7      C7      C8          108.56 3.000
L2A   H7A     C7      C5          107.57 3.000
L2A   C8      C7      C5          113.30 3.000
L2A   H7      C7      C5          110.04 3.000
L2A   H8      C8      C10         108.29 3.000
L2A   H8      C8      C9          108.15 3.000
L2A   C10     C8      C9          110.38 3.000
L2A   C9      C8      C7          109.40 3.000
L2A   H8      C8      C7          108.52 3.000
L2A   C10     C8      C7          111.99 3.000
L2A   H9B     C9      H9A         108.56 3.000
L2A   H9B     C9      H9          108.48 3.000
L2A   H9A     C9      H9          108.51 3.000
L2A   H9B     C9      C8          110.61 3.000
L2A   H9A     C9      C8          110.43 3.000
L2A   H9      C9      C8          110.19 3.000
L2A  H10B     C10    H10A         108.27 3.000
L2A  H10A     C10     H10         108.80 3.000
L2A  H10B     C10     H10         108.51 3.000
L2A  H10A     C10     C8          110.27 3.000
L2A  H10B     C10     C8          110.16 3.000
L2A   H10     C10     C8          110.77 3.000
L2A   HN3     N3      C11         116.40 3.000
L2A   C11     N3      C6          123.06 3.000
L2A   HN3     N3      C6          120.50 3.000
L2A   H11     C11     C13         108.46 3.000
L2A   H11     C11     C12         110.93 3.000
L2A   C13     C11     C12         105.48 3.000
L2A   H11     C11     N3          107.55 3.000
L2A   C12     C11     N3          110.22 3.000
L2A   C13     C11     N3          114.21 3.000
L2A   N4      C12     O5          124.68 3.000
L2A   O5      C12     C11         118.79 3.000
L2A   N4      C12     C11         116.43 3.000
L2A  H13A     C13     H13         107.20 3.000
L2A  H13A     C13     C14         109.15 3.000
L2A   H13     C13     C14         109.95 3.000
L2A  H13A     C13     C11         107.98 3.000
L2A   C14     C13     C11         113.11 3.000
L2A   H13     C13     C11         109.26 3.000
L2A   H14     C14     C16         108.06 3.000
L2A   H14     C14     C15         108.58 3.000
L2A   C16     C14     C15         110.07 3.000
L2A   H14     C14     C13         108.85 3.000
L2A   C16     C14     C13         111.11 3.000
L2A   C15     C14     C13         110.11 3.000
L2A  H15B     C15    H15A         108.45 3.000
L2A  H15A     C15     H15         108.52 3.000
L2A  H15B     C15     H15         108.48 3.000
L2A   H15     C15     C14         110.27 3.000
L2A  H15A     C15     C14         110.50 3.000
L2A  H15B     C15     C14         110.55 3.000
L2A  H16B     C16    H16A         108.53 3.000
L2A  H16B     C16     H16         108.57 3.000
L2A  H16A     C16     H16         108.42 3.000
L2A   H16     C16     C14         110.29 3.000
L2A  H16B     C16     C14         110.79 3.000
L2A  H16A     C16     C14         110.18 3.000
L2A   HNA     N       HN          107.34 3.000
L2A   HNA     N       CA          111.00 3.000
L2A   HN      N       CA          110.18 3.000
L2A   C       CA      CB1         109.26 3.000
L2A   C       CA      CB2         105.79 3.000
L2A   CB1     CA      CB2         106.33 3.000
L2A   C       CA      N           113.38 3.000
L2A   CB2     CA      N           109.18 3.000
L2A   CB1     CA      N           112.44 3.000
L2A  HB2B     CB2    HB2A         108.40 3.000
L2A  HB2A     CB2     HB2         109.41 3.000
L2A  HB2B     CB2     HB2         109.29 3.000
L2A  HB2A     CB2     CA          109.28 3.000
L2A   HB2     CB2     CA          110.08 3.000
L2A  HB2B     CB2     CA          110.35 3.000
L2A  HB1A     CB1     HB1         107.36 3.000
L2A   HB1     CB1     CG          108.68 3.000
L2A  HB1A     CB1     CG          109.23 3.000
L2A   CG      CB1     CA          116.39 3.000
L2A   HB1     CB1     CA          107.41 3.000
L2A  HB1A     CB1     CA          107.42 3.000
L2A   HGA     CG      HG          107.29 3.000
L2A   HG      CG      CD          107.33 3.000
L2A   HGA     CG      CD          109.13 3.000
L2A   HG      CG      CB1         111.27 3.000
L2A   CD      CG      CB1         112.22 3.000
L2A   HGA     CG      CB1         109.45 3.000
L2A   HDA     CD      HD          107.15 3.000
L2A   HDA     CD      CE          110.48 3.000
L2A   HD      CD      CE          108.26 3.000
L2A   CE      CD      CG          113.48 3.000
L2A   HDA     CD      CG          108.38 3.000
L2A   HD      CD      CG          108.89 3.000
L2A   O       C       CA          119.79 3.000
L2A   O       C       N1          121.98 3.000
L2A   CA      C       N1          118.22 3.000
L2A   HE      CE      C23         120.84 3.000
L2A   HE      CE      CD          114.90 3.000
L2A   C23     CE      CD          124.26 3.000
L2A   HN4     N4      C17         113.92 3.000
L2A   C17     N4      C12         125.17 3.000
L2A   HN4     N4      C12         120.26 3.000
L2A   C22     C17     C19         109.45 3.000
L2A   C22     C17     C18         107.50 3.000
L2A   C19     C17     C18         109.08 3.000
L2A   C22     C17     N4          109.40 3.000
L2A   C18     C17     N4          111.06 3.000
L2A   C19     C17     N4          110.29 3.000
L2A  H18B     C18    H18A         109.09 3.000
L2A  H18B     C18     H18         109.80 3.000
L2A  H18A     C18     H18         108.05 3.000
L2A   H18     C18     C17         108.50 3.000
L2A  H18B     C18     C17         110.88 3.000
L2A  H18A     C18     C17         110.48 3.000
L2A  H19A     C19     H19         107.14 3.000
L2A   H19     C19     C20         110.04 3.000
L2A  H19A     C19     C20         108.17 3.000
L2A   H19     C19     C17         108.22 3.000
L2A  H19A     C19     C17         109.67 3.000
L2A   C20     C19     C17         113.44 3.000
L2A  H20A     C20     H20         106.20 3.000
L2A   H20     C20     C21         110.30 3.000
L2A  H20A     C20     C21         109.15 3.000
L2A   H20     C20     C19         109.26 3.000
L2A  H20A     C20     C19         110.18 3.000
L2A   C21     C20     C19         111.60 3.000
L2A  H21A     C21     H21         107.14 3.000
L2A   H21     C21     C23         108.36 3.000
L2A  H21A     C21     C23         110.36 3.000
L2A   H21     C21     C20         108.76 3.000
L2A  H21A     C21     C20         109.25 3.000
L2A   C23     C21     C20         112.79 3.000
L2A   OXT     C22     O6          124.42 3.000
L2A   OXT     C22     C17         117.02 3.000
L2A   O6      C22     C17         118.56 3.000
L2A   H23     C23     C21         115.10 3.000
L2A   H23     C23     CE          121.50 3.000
L2A   C21     C23     CE          123.41 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
L2A CONST_01       CA      C       N1      C1          145.95   0.0 0
L2A CONST_02       C5      N2      C2      C1         -171.22   0.0 0
L2A CONST_03       C11     N3      C6      C5         -176.63   0.0 0
L2A CONST_04       C17     N4      C12     C11        -179.32   0.0 0
L2A CONST_05       O       C       N1      C1          -35.08   0.0 0
L2A CONST_06       C5      N2      C2      O1            8.78   0.0 0
L2A CONST_07       C11     N3      C6      O4           -0.10   0.0 0
L2A CONST_08       C17     N4      C12     O5            4.41   0.0 0
L2A CONST_09       HN2     N2      C2      C1           -7.87   0.0 0
L2A CONST_10       HN3     N3      C6      C5            5.71   0.0 0
L2A CONST_11       HN4     N4      C12     C11          -9.20   0.0 0
L2A CONST_12       CA      C       N1      HN1          10.71   0.0 0
L2A Var_01         C21     C23     CE      CD         -177.86   0.0 0
L2A Var_02         CD      CG      CB1     CA         -155.61  30.0 1
L2A Var_03         CE      CD      CG      CB1         -53.53  30.0 1
L2A Var_04         C23     CE      CD      CG         -123.36  30.0 1
L2A Var_05         C20     C21     C23     CE         -129.13  30.0 1
L2A Var_06         C21     C20     C19     C17         162.80  30.0 1
L2A Var_07         C23     C21     C20     C19          58.72  30.0 1
L2A Var_08         HE      CE      C23     C21           1.77   0.0 0
L2A Var_09         O2      C4      C3      C1           18.38  30.0 2
L2A Var_10         C10     C8      C7      C5          -59.51  30.0 2
L2A Var_11         C15     C14     C13     C11         157.30  30.0 1
L2A Var_12         H10     C10     C8      C7          -51.13  30.0 3
L2A Var_13         H9      C9      C8      C7         -177.34  30.0 3
L2A Var_14        H15B     C15     C14     C13          59.05  30.0 3
L2A Var_15        H16A     C16     C14     C13         178.93  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
L2A chir_01   C1      N1      C3      C2    negativ
L2A chir_02   C5      N2      C7      C6    negativ
L2A chir_03   C11     N3      C13     C12   negativ
L2A chir_04   CA      CB1     CB2     C     negativ
L2A chir_05   C17     C19     N4      C22   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
L2A plan-1     C1 0.020
L2A plan-1     C2 0.020
L2A plan-1     O1 0.020
L2A plan-1     N2 0.020
L2A plan-1     C5 0.020
L2A plan-1    HN2 0.020
L2A plan-2    C17 0.020
L2A plan-2    C22 0.020
L2A plan-2     O6 0.020
L2A plan-2    OXT 0.020
L2A plan-3     CD 0.020
L2A plan-3     CE 0.020
L2A plan-3    C21 0.020
L2A plan-3    C23 0.020
L2A plan-3     HE 0.020
L2A plan-3    H23 0.020
L2A plan-4     C5 0.020
L2A plan-4     C6 0.020
L2A plan-4     O4 0.020
L2A plan-4     N3 0.020
L2A plan-4    C11 0.020
L2A plan-4    HN3 0.020
L2A plan-5    C11 0.020
L2A plan-5    C12 0.020
L2A plan-5     O5 0.020
L2A plan-5     N4 0.020
L2A plan-5    C17 0.020
L2A plan-5    HN4 0.020
L2A plan-6     N1 0.020
L2A plan-6     C1 0.020
L2A plan-6    HN1 0.020
L2A plan-6     CA 0.020
L2A plan-6      C 0.020
L2A plan-6      O 0.020
L2A plan-7     C3 0.020
L2A plan-7     C4 0.020
L2A plan-7     O2 0.020
L2A plan-7     O3 0.020
