# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 18:14:19 2019
#
#   Inital geometry file: a 260 line input string
#   Ligand name: (3S,5R,9R,19S,26S)-26-amino-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,19-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: C[C@H](SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)C(=O)NCCCC[C@H](N)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
LYX        LYX '(3S,5R,9R,19S,26S)-26-amino-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,19-trimethyl-10,14,20-trioxo-2,4,6-trioxa-18-thia-11,15,21-triaza-3,5-diphosphaheptacosan-27-oic acid 3,5-dioxide (non-preferred name)' L-peptide 109 62 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_LYX
#
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
LYX         O1     O   O      0  -1.215    3.0402   -5.1159   -3.3751
LYX         P2     P   P      0   2.747    1.9692   -4.3311   -2.7234
LYX         O3     O   O2     0  -1.282    2.2453   -4.1505   -1.1264
LYX         P4     P   P      0   2.708    2.3332   -4.1347    0.4895
LYX         O5     O   O2     0  -0.731    1.6908   -2.6165    0.8000
LYX         C6     C   CH2    0   0.044    0.3186   -2.6839    0.9949
LYX         C7     C   CT     0  -0.087   -0.3311   -1.2912    1.0811
LYX         C8     C   CH3    0  -0.186    0.5065   -0.3923    1.9747
LYX         C9     C   CH3    0  -0.215   -0.4278   -0.6878   -0.3082
LYX         C10    C   CH1    0   0.012   -1.7307   -1.4467    1.7172
LYX         O11    O   OH1    0  -0.344   -2.3908   -0.1991    1.8545
LYX         C12    C   C      0   0.264   -2.6404   -2.3878    0.9061
LYX         N13    N   NH1    0  -0.337   -2.5239   -3.7542    1.1051
LYX         C14    C   CH2    0  -0.036   -2.9452   -4.6891    0.0848
LYX         C15    C   CH2    0  -0.244   -1.7920   -5.2853   -0.7227
LYX         C16    C   C      0   0.321   -2.2640   -6.5049   -1.4807
LYX         N17    N   NH1    0  -0.370   -1.4947   -6.9040   -2.5457
LYX         C18    C   CH2    0   0.004   -1.8439   -8.0353   -3.3479
LYX         C19    C   CH2    0  -0.290   -1.7914   -9.3763   -2.6135
LYX         S20    S   S2     0   0.034   -2.2460  -10.7646   -3.6183
LYX         C21    C   CH1    0  -0.230   -4.0306  -10.7086   -3.7254
LYX         C22    C   CH3    0  -0.195   -4.4793  -10.0242   -4.9925
LYX         C23    C   C      0   0.320   -4.5287  -12.1491   -3.7172
LYX         NZ     N   NH1    0  -0.375   -4.6629  -12.7763   -2.4963
LYX         CE     C   CH2    0  -0.025   -5.0668  -14.1522   -2.3813
LYX         CD     C   CH2    0  -0.172   -5.9673  -14.4431   -1.1789
LYX         CG     C   CH2    0  -0.154   -6.3053  -15.9220   -1.1236
LYX         CB     C   CH2    0  -0.137   -7.0117  -16.2665    0.1706
LYX         CA     C   CH1    0  -0.122   -7.5050  -17.7110    0.2868
LYX         N      N   NH2    0  -0.325   -6.5108  -18.7183   -0.0606
LYX         C      C   C      0   0.306   -8.8762  -17.8834   -0.4436
LYX         O      O   O      0  -0.598   -8.9877  -18.8065   -1.3039
LYX         O33    O   O      0  -0.394   -4.8379  -12.7406   -4.7748
LYX         O34    O   O      0  -0.488   -3.3002   -7.1467   -1.1576
LYX         O35    O   O      0  -0.403   -3.5266   -1.8877    0.1777
LYX         O36    O   O      0  -1.182    3.7051   -4.1043    1.0229
LYX         O37    O   OP    -1  -1.231    1.3031   -5.0647    1.0175
LYX         O38    O   OP    -1  -1.235    0.5531   -4.7695   -2.8363
LYX         O39    O   O2     0  -0.759    2.0935   -2.7874   -3.2791
LYX         C40    C   CH2    0   0.024    2.4053   -2.6251   -4.6344
LYX         C41    C   CH1    0  -0.016    3.4779   -1.5535   -4.8568
LYX         C42    C   CH1    0   0.069    3.5790   -1.1271   -6.3547
LYX         O43    O   O2     0  -0.720    3.8780    0.2019   -6.4660
LYX         P44    P   P      0   2.511    3.1269    1.0859   -7.7669
LYX         O45    O   O      0  -1.246    4.1504    0.7754   -8.8368
LYX         O46    O   OP    -1  -1.236    3.0986    2.5073   -7.2871
LYX         O47    O   OP    -1  -1.244    1.8040    0.3961   -7.9391
LYX         C48    C   CH1    0  -0.010    4.7505   -2.0301   -6.8648
LYX         O49    O   OH1    0  -0.388    5.5522   -1.4946   -7.8729
LYX         C50    C   CH1    0   0.127    5.6149   -2.2550   -5.5810
LYX         N51    N   NR5    0  -0.147    6.2470   -3.5741   -5.4903
LYX         C52    C   CR15   0   0.022    5.6987   -4.7830   -5.0103
LYX         N53    N   N      0  -0.199    6.5186   -5.8473   -5.1642
LYX         C54    C   CR56   0  -0.199    7.6736   -5.3388   -5.7632
LYX         C55    C   CR56   0   0.039    7.5245   -3.8858   -5.9660
LYX         N56    N   N      0  -0.136    8.5161   -3.1213   -6.5169
LYX         C57    C   CR16   0  -0.058    9.5982   -3.8362   -6.8844
LYX         N58    N   N      0  -0.284    9.8538   -5.1748   -6.7866
LYX         C59    C   CR6    0   0.119    8.8885   -5.9418   -6.1947
LYX         N60    N   NH2    0  -0.310    9.1142   -7.3164   -5.9557
LYX         O61    O   O2     0  -0.275    4.7746   -2.0514   -4.4493
LYX         OXT    O   OC    -1  -0.575   -9.8255  -17.1279   -0.0944
LYX         H61    H   HCH2   0   0.077   -0.1347   -3.2600    0.1367
LYX         H62    H   HCH2   0   0.040    0.1322   -3.2371    1.9616
LYX         H81    H   HCH3   0   0.043    0.0346    0.6150    2.0671
LYX         H82    H   HCH3   0   0.117    1.5278   -0.2958    1.5302
LYX         H83    H   HCH3   0   0.050    0.6043   -0.8404    2.9923
LYX         H91    H   HCH3   0   0.138    0.5633   -0.7850   -0.8198
LYX         H92    H   HCH3   0   0.043   -0.7065    0.3918   -0.2528
LYX         H93    H   HCH3   0   0.085   -1.1944   -1.2261   -0.9176
LYX         H10    H   HCH1   0   0.108   -1.6248   -1.8199    2.7748
LYX         H11    H   HOH1   0   0.218   -2.5969    0.1042    0.9588
LYX         H13    H   HNH1   0   0.230   -1.6911   -4.0469    1.5812
LYX        H141    H   HCH2   0   0.089   -3.4960   -5.5228    0.6099
LYX        H142    H   HCH2   0   0.102   -3.6673   -4.1801   -0.6127
LYX        H151    H   HCH2   0   0.177   -0.9284   -5.5936   -0.0590
LYX        H152    H   HCH2   0   0.180   -1.3565   -4.5273   -1.4388
LYX         H17    H   HNH1   0   0.327   -0.6803   -6.3520   -2.7913
LYX        H181    H   HCH2   0   0.060   -2.8997   -7.9049   -3.7310
LYX        H182    H   HCH2   0   0.103   -1.1441   -8.0718   -4.2309
LYX        H191    H   HCH2   0   0.132   -0.7394   -9.6081   -2.3088
LYX        H192    H   HCH2   0   0.129   -2.4286   -9.3259   -1.6957
LYX        H211    H   HCH1   0   0.135   -4.4295  -10.1460   -2.8396
LYX        H221    H   HCH3   0   0.096   -4.0371  -10.5333   -5.8835
LYX        H222    H   HCH3   0   0.069   -5.5925  -10.0716   -5.0827
LYX        H223    H   HCH3   0   0.096   -4.1610   -8.9538   -4.9887
LYX         HZ     H   HNH1   0   0.228   -4.3448  -12.3177   -1.6776
LYX         HE3    H   HCH2   0   0.062   -4.1432  -14.7986   -2.3010
LYX         HE2    H   HCH2   0   0.112   -5.6076  -14.4487   -3.3260
LYX         HD3    H   HCH2   0   0.071   -5.4489  -14.1415   -0.2312
LYX         HD2    H   HCH2   0   0.089   -6.9116  -13.8439   -1.2494
LYX         HG3    H   HCH2   0   0.096   -6.9614  -16.1956   -1.9908
LYX         HG2    H   HCH2   0   0.067   -5.3549  -16.5106   -1.2185
LYX         HB3    H   HCH2   0   0.105   -7.9163  -15.6090    0.2833
LYX         HB2    H   HCH2   0   0.049   -6.3175  -16.0485    1.0252
LYX         HA     H   HCH1   0   0.073   -7.7377  -17.8793    1.3828
LYX         H      H   HNH2   0   0.133   -7.0052  -19.5864   -0.1934
LYX         H2     H   HNH2   0   0.116   -6.1154  -18.4871   -0.9554
LYX        H401    H   HCH2   0   0.063    2.7522   -3.6032   -5.0704
LYX        H402    H   HCH2   0   0.075    1.4763   -2.2727   -5.1706
LYX         H41    H   HCH1   0   0.130    3.2975   -0.6685   -4.1925
LYX         H42    H   HCH1   0   0.124    2.6318   -1.3675   -6.9182
LYX         H48    H   HCH1   0   0.061    4.3392   -3.0093   -7.2337
LYX         H49    H   HOH1   0   0.298    5.1898   -0.5949   -8.1073
LYX         H50    H   HCH1   0   0.127    6.4502   -1.4961   -5.5319
LYX         H52    H   HCR5   0   0.314    4.6930   -4.8189   -4.5102
LYX         H57    H   HCR6   0   0.150   10.4135   -3.2475   -7.3502
LYX        H601    H   HNH2   0   0.195    8.2627   -7.7991   -5.7528
LYX        H602    H   HNH2   0   0.153    9.6400   -7.7651   -6.6751
#
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
LYX   O1      P2    deloc         1.479 0.020     1.479
LYX   P2      O3    single        1.631 0.020     1.631
LYX   P2      O38   deloc         1.487 0.020     1.487
LYX   P2      O39   single        1.645 0.020     1.645
LYX   O3      P4    single        1.618 0.020     1.618
LYX   P4      O5    single        1.677 0.020     1.677
LYX   P4      O36   deloc         1.472 0.020     1.472
LYX   P4      O37   deloc         1.485 0.020     1.485
LYX   O5      C6    single        1.388 0.020     1.388
LYX   C6      C7    single        1.539 0.020     1.539
LYX   C6      H61   single        0.970 0.020     1.090
LYX   C6      H62   single        0.970 0.020     1.090
LYX   C7      C8    single        1.519 0.020     1.519
LYX   C7      C9    single        1.518 0.020     1.518
LYX   C7      C10   single        1.545 0.020     1.545
LYX   C8      H81   single        0.970 0.020     1.090
LYX   C8      H82   single        0.970 0.020     1.090
LYX   C8      H83   single        0.970 0.020     1.090
LYX   C9      H91   single        0.970 0.020     1.090
LYX   C9      H92   single        0.970 0.020     1.090
LYX   C9      H93   single        0.970 0.020     1.090
LYX   C10     O11   single        1.418 0.020     1.418
LYX   C10     C12   single        1.540 0.020     1.540
LYX   C10     H10   single        0.970 0.020     1.090
LYX   O11     H11   single        0.850 0.020     0.980
LYX   C12     N13   single        1.386 0.020     1.386
LYX   C12     O35   double        1.251 0.020     1.251
LYX   N13     C14   single        1.447 0.020     1.447
LYX   N13     H13   single        0.890 0.020     1.040
LYX   C14     C15   single        1.529 0.020     1.529
LYX   C14    H141   single        0.970 0.020     1.090
LYX   C14    H142   single        0.970 0.020     1.090
LYX   C15     C16   single        1.512 0.020     1.512
LYX   C15    H151   single        0.970 0.020     1.090
LYX   C15    H152   single        0.970 0.020     1.090
LYX   C16     N17   single        1.373 0.020     1.373
LYX   C16     O34   double        1.261 0.020     1.261
LYX   N17     C18   single        1.430 0.020     1.430
LYX   N17     H17   single        0.860 0.020     1.020
LYX   C18     C19   single        1.530 0.020     1.530
LYX   C18    H181   single        0.970 0.020     1.090
LYX   C18    H182   single        0.970 0.020     1.090
LYX   C19     S20   single        1.773 0.020     1.773
LYX   C19    H191   single        0.970 0.020     1.090
LYX   C19    H192   single        0.970 0.020     1.090
LYX   S20     C21   single        1.789 0.020     1.789
LYX   C21     C22   single        1.508 0.020     1.508
LYX   C21     C23   single        1.524 0.020     1.524
LYX   C21    H211   single        0.970 0.020     1.090
LYX   C22    H221   single        0.970 0.020     1.090
LYX   C22    H222   single        0.970 0.020     1.090
LYX   C22    H223   single        0.970 0.020     1.090
LYX   C23     NZ    single        1.379 0.020     1.379
LYX   C23     O33   double        1.251 0.020     1.251
LYX   NZ      CE    single        1.439 0.020     1.439
LYX   NZ      HZ    single        0.860 0.020     1.020
LYX   CE      CD    single        1.530 0.020     1.530
LYX   CE      HE3   single        0.970 0.020     1.090
LYX   CE      HE2   single        0.970 0.020     1.090
LYX   CD      CG    single        1.518 0.020     1.518
LYX   CD      HD3   single        0.970 0.020     1.090
LYX   CD      HD2   single        0.970 0.020     1.090
LYX   CG      CB    single        1.514 0.020     1.514
LYX   CG      HG3   single        0.970 0.020     1.090
LYX   CG      HG2   single        0.970 0.020     1.090
LYX   CB      CA    single        1.531 0.020     1.531
LYX   CB      HB3   single        0.970 0.020     1.090
LYX   CB      HB2   single        0.970 0.020     1.090
LYX   CA      N     single        1.457 0.020     1.457
LYX   CA      C     single        1.563 0.020     1.563
LYX   CA      HA    single        0.970 0.020     1.090
LYX   N       H     single        0.860 0.020     1.020
LYX   N       H2    single        0.890 0.020     1.040
LYX   C       O     deloc         1.267 0.020     1.267
LYX   C       OXT   deloc         1.263 0.020     1.263
LYX   O39     C40   single        1.400 0.020     1.400
LYX   C40     C41   single        1.532 0.020     1.532
LYX   C40    H401   single        0.970 0.020     1.090
LYX   C40    H402   single        0.970 0.020     1.090
LYX   C41     C42   single        1.561 0.020     1.561
LYX   C41     O61   single        1.448 0.020     1.448
LYX   C41     H41   single        0.970 0.020     1.090
LYX   C42     O43   single        1.367 0.020     1.367
LYX   C42     C48   single        1.565 0.020     1.565
LYX   C42     H42   single        0.970 0.020     1.090
LYX   O43     P44   single        1.743 0.020     1.743
LYX   P44     O45   deloc         1.513 0.020     1.513
LYX   P44     O46   deloc         1.500 0.020     1.500
LYX   P44     O47   deloc         1.502 0.020     1.502
LYX   C48     O49   single        1.395 0.020     1.395
LYX   C48     C50   single        1.564 0.020     1.564
LYX   C48     H48   single        0.970 0.020     1.090
LYX   O49     H49   single        0.850 0.020     0.980
LYX   C50     N51   single        1.466 0.020     1.466
LYX   C50     O61   single        1.424 0.020     1.424
LYX   C50     H50   single        0.970 0.020     1.090
LYX   N51     C52   aromatic      1.412 0.020     1.412
LYX   N51     C55   aromatic      1.398 0.020     1.398
LYX   C52     N53   aromatic      1.352 0.020     1.352
LYX   C52     H52   single        0.930 0.020     1.080
LYX   N53     C54   aromatic      1.397 0.020     1.397
LYX   C54     C55   aromatic      1.475 0.020     1.475
LYX   C54     C59   aromatic      1.423 0.020     1.423
LYX   C55     N56   aromatic      1.368 0.020     1.368
LYX   N56     C57   aromatic      1.348 0.020     1.348
LYX   C57     N58   aromatic      1.366 0.020     1.366
LYX   C57     H57   single        0.930 0.020     1.080
LYX   N58     C59   aromatic      1.368 0.020     1.368
LYX   C59     N60   single        1.413 0.020     1.413
LYX   N60    H601   single        0.890 0.020     1.040
LYX   N60    H602   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
LYX   O39     P2      O38         108.84 3.000
LYX   O39     P2      O3          102.36 3.000
LYX   O38     P2      O3          105.56 3.000
LYX   O39     P2      O1          107.11 3.000
LYX   O38     P2      O1          119.99 3.000
LYX   O3      P2      O1          111.57 3.000
LYX   P4      O3      P2          171.16 3.000
LYX   O37     P4      O36         122.04 3.000
LYX   O37     P4      O5          103.61 3.000
LYX   O36     P4      O5          105.73 3.000
LYX   O37     P4      O3          108.13 3.000
LYX   O36     P4      O3          114.37 3.000
LYX   O5      P4      O3           99.96 3.000
LYX   C6      O5      P4          111.15 3.000
LYX   H62     C6      H61         109.54 3.000
LYX   H62     C6      C7          109.00 3.000
LYX   H61     C6      C7          109.57 3.000
LYX   H62     C6      O5          107.89 3.000
LYX   H61     C6      O5          108.37 3.000
LYX   C7      C6      O5          112.42 3.000
LYX   C10     C7      C9          111.05 3.000
LYX   C10     C7      C8          108.47 3.000
LYX   C9      C7      C8          109.78 3.000
LYX   C10     C7      C6          108.32 3.000
LYX   C9      C7      C6          109.59 3.000
LYX   C8      C7      C6          109.61 3.000
LYX   H83     C8      H82         108.49 3.000
LYX   H83     C8      H81         108.90 3.000
LYX   H82     C8      H81         109.95 3.000
LYX   H83     C8      C7          110.31 3.000
LYX   H82     C8      C7          108.71 3.000
LYX   H81     C8      C7          110.46 3.000
LYX   H93     C9      H92         108.76 3.000
LYX   H93     C9      H91         108.44 3.000
LYX   H92     C9      H91         109.13 3.000
LYX   H93     C9      C7          110.57 3.000
LYX   H92     C9      C7          110.79 3.000
LYX   H91     C9      C7          109.11 3.000
LYX   H10     C10     C12         110.34 3.000
LYX   H10     C10     O11         104.14 3.000
LYX   C12     C10     O11         108.28 3.000
LYX   H10     C10     C7          109.55 3.000
LYX   C12     C10     C7          112.32 3.000
LYX   O11     C10     C7          111.89 3.000
LYX   H11     O11     C10         106.57 3.000
LYX   O35     C12     N13         122.49 3.000
LYX   O35     C12     C10         118.74 3.000
LYX   N13     C12     C10         118.51 3.000
LYX   H13     N13     C14         112.83 3.000
LYX   H13     N13     C12         115.20 3.000
LYX   C14     N13     C12         120.77 3.000
LYX  H142     C14    H141         108.01 3.000
LYX  H142     C14     C15         109.45 3.000
LYX  H141     C14     C15         109.01 3.000
LYX  H142     C14     N13         109.37 3.000
LYX  H141     C14     N13         106.94 3.000
LYX   C15     C14     N13         113.89 3.000
LYX  H152     C15    H151         105.09 3.000
LYX  H152     C15     C16         110.11 3.000
LYX  H151     C15     C16         108.21 3.000
LYX  H152     C15     C14         111.33 3.000
LYX  H151     C15     C14         111.84 3.000
LYX   C16     C15     C14         110.12 3.000
LYX   O34     C16     N17         120.74 3.000
LYX   O34     C16     C15         122.60 3.000
LYX   N17     C16     C15         116.65 3.000
LYX   H17     N17     C18         119.40 3.000
LYX   H17     N17     C16         118.66 3.000
LYX   C18     N17     C16         121.88 3.000
LYX  H182     C18    H181         108.55 3.000
LYX  H182     C18     C19         109.05 3.000
LYX  H181     C18     C19         107.20 3.000
LYX  H182     C18     N17         108.26 3.000
LYX  H181     C18     N17         109.08 3.000
LYX   C19     C18     N17         114.57 3.000
LYX  H192     C19    H191         108.74 3.000
LYX  H192     C19     S20         110.75 3.000
LYX  H191     C19     S20         103.48 3.000
LYX  H192     C19     C18         109.57 3.000
LYX  H191     C19     C18         110.14 3.000
LYX   S20     C19     C18         113.92 3.000
LYX   C21     S20     C19         105.38 3.000
LYX  H211     C21     C23         110.68 3.000
LYX  H211     C21     C22         109.25 3.000
LYX   C23     C21     C22         109.64 3.000
LYX  H211     C21     S20         108.85 3.000
LYX   C23     C21     S20         107.23 3.000
LYX   C22     C21     S20         111.18 3.000
LYX  H223     C22    H222         108.95 3.000
LYX  H223     C22    H221         109.06 3.000
LYX  H222     C22    H221         108.08 3.000
LYX  H223     C22     C21         110.32 3.000
LYX  H222     C22     C21         110.17 3.000
LYX  H221     C22     C21         110.21 3.000
LYX   O33     C23     NZ          120.63 3.000
LYX   O33     C23     C21         121.55 3.000
LYX   NZ      C23     C21         117.80 3.000
LYX   HZ      NZ      CE          117.83 3.000
LYX   HZ      NZ      C23         119.32 3.000
LYX   CE      NZ      C23         122.21 3.000
LYX   HE2     CE      HE3         107.51 3.000
LYX   HE2     CE      CD          109.03 3.000
LYX   HE3     CE      CD          108.45 3.000
LYX   HE2     CE      NZ          108.60 3.000
LYX   HE3     CE      NZ          108.85 3.000
LYX   CD      CE      NZ          114.20 3.000
LYX   HD2     CD      HD3         107.39 3.000
LYX   HD2     CD      CG          109.62 3.000
LYX   HD3     CD      CG          109.52 3.000
LYX   HD2     CD      CE          110.17 3.000
LYX   HD3     CD      CE          109.93 3.000
LYX   CG      CD      CE          110.17 3.000
LYX   HG2     CG      HG3         107.59 3.000
LYX   HG2     CG      CB          110.37 3.000
LYX   HG3     CG      CB          109.42 3.000
LYX   HG2     CG      CD          108.63 3.000
LYX   HG3     CG      CD          109.87 3.000
LYX   CB      CG      CD          110.89 3.000
LYX   HB2     CB      HB3         107.92 3.000
LYX   HB2     CB      CA          108.96 3.000
LYX   HB3     CB      CA          106.56 3.000
LYX   HB2     CB      CG          108.54 3.000
LYX   HB3     CB      CG          109.15 3.000
LYX   CA      CB      CG          115.46 3.000
LYX   HA      CA      C           104.80 3.000
LYX   HA      CA      N           105.55 3.000
LYX   C       CA      N           114.26 3.000
LYX   HA      CA      CB          106.24 3.000
LYX   C       CA      CB          110.57 3.000
LYX   N       CA      CB          114.47 3.000
LYX   H2      N       H           105.89 3.000
LYX   H2      N       CA          108.76 3.000
LYX   H       N       CA          106.98 3.000
LYX   OXT     C       O           123.90 3.000
LYX   OXT     C       CA          117.67 3.000
LYX   O       C       CA          118.36 3.000
LYX   C40     O39     P2          116.91 3.000
LYX  H402     C40    H401         109.93 3.000
LYX  H402     C40     C41         106.78 3.000
LYX  H401     C40     C41         109.62 3.000
LYX  H402     C40     O39         108.22 3.000
LYX  H401     C40     O39         110.05 3.000
LYX   C41     C40     O39         112.17 3.000
LYX   H41     C41     O61         104.41 3.000
LYX   H41     C41     C42         111.31 3.000
LYX   O61     C41     C42         107.82 3.000
LYX   H41     C41     C40         110.70 3.000
LYX   O61     C41     C40         110.22 3.000
LYX   C42     C41     C40         112.07 3.000
LYX   H42     C42     C48         110.05 3.000
LYX   H42     C42     O43         110.50 3.000
LYX   C48     C42     O43         111.77 3.000
LYX   H42     C42     C41         111.52 3.000
LYX   C48     C42     C41         101.76 3.000
LYX   O43     C42     C41         110.98 3.000
LYX   P44     O43     C42         117.37 3.000
LYX   O47     P44     O46         117.08 3.000
LYX   O47     P44     O45         114.87 3.000
LYX   O46     P44     O45         115.68 3.000
LYX   O47     P44     O43         103.43 3.000
LYX   O46     P44     O43         104.47 3.000
LYX   O45     P44     O43          97.59 3.000
LYX   H48     C48     C50         110.26 3.000
LYX   H48     C48     O49         107.91 3.000
LYX   C50     C48     O49         109.32 3.000
LYX   H48     C48     C42         109.61 3.000
LYX   C50     C48     C42         103.25 3.000
LYX   O49     C48     C42         116.38 3.000
LYX   H49     O49     C48         107.89 3.000
LYX   H50     C50     O61         107.80 3.000
LYX   H50     C50     N51         106.44 3.000
LYX   O61     C50     N51         109.51 3.000
LYX   H50     C50     C48         110.36 3.000
LYX   O61     C50     C48         107.80 3.000
LYX   N51     C50     C48         114.75 3.000
LYX   C55     N51     C52         106.24 3.000
LYX   C55     N51     C50         125.00 3.000
LYX   C52     N51     C50         128.64 3.000
LYX   H52     C52     N53         124.62 3.000
LYX   H52     C52     N51         121.75 3.000
LYX   N53     C52     N51         113.57 3.000
LYX   C54     N53     C52         105.29 3.000
LYX   C59     C54     C55         117.52 3.000
LYX   C59     C54     N53         132.96 3.000
LYX   C55     C54     N53         109.52 3.000
LYX   N56     C55     C54         122.20 3.000
LYX   N56     C55     N51         132.43 3.000
LYX   C54     C55     N51         105.38 3.000
LYX   C57     N56     C55         113.28 3.000
LYX   H57     C57     N58         114.39 3.000
LYX   H57     C57     N56         115.05 3.000
LYX   N58     C57     N56         130.56 3.000
LYX   C59     N58     C57         116.64 3.000
LYX   N60     C59     N58         120.39 3.000
LYX   N60     C59     C54         119.81 3.000
LYX   N58     C59     C54         119.74 3.000
LYX  H602     N60    H601         112.22 3.000
LYX  H602     N60     C59         113.55 3.000
LYX  H601     N60     C59         111.58 3.000
LYX   C50     O61     C41         110.73 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
LYX CONST_01       C54     N53     C52     N51           0.47   0.0 0
LYX CONST_02       N53     C54     C55     N51          -0.98   0.0 0
LYX CONST_03       C59     C54     C55     N51         178.55   0.0 0
LYX CONST_04       C57     N56     C55     N51        -178.06   0.0 0
LYX CONST_05       C54     C55     N51     C52           1.19   0.0 0
LYX CONST_06       N56     C55     N51     C52        -178.71   0.0 0
LYX CONST_07       C55     C54     N53     C52           0.33   0.0 0
LYX CONST_08       C59     C54     N53     C52        -179.10   0.0 0
LYX CONST_09       C55     N51     C52     N53          -1.10   0.0 0
LYX CONST_10       N56     C55     C54     N53         178.94   0.0 0
LYX CONST_11       N58     C59     C54     N53         178.62   0.0 0
LYX CONST_12       C57     N56     C55     C54           2.05   0.0 0
LYX CONST_13       C57     N58     C59     C54           2.24   0.0 0
LYX CONST_14       N58     C59     C54     C55          -0.77   0.0 0
LYX CONST_15       N58     C57     N56     C55          -0.42   0.0 0
LYX CONST_16       C59     C54     C55     N56          -1.54   0.0 0
LYX CONST_17       C59     N58     C57     N56          -1.79   0.0 0
LYX CONST_18       N53     C52     N51     C50         174.97   0.0 0
LYX CONST_19       C54     C55     N51     C50        -175.06   0.0 0
LYX CONST_20       N56     C55     N51     C50           5.04   0.0 0
LYX CONST_21       N60     C59     C54     N53          -4.19   0.0 0
LYX CONST_22       N60     C59     C54     C55         176.42   0.0 0
LYX CONST_23       N60     C59     N58     C57        -174.93   0.0 0
LYX CONST_24       H52     C52     N51     C50          -7.61   0.0 0
LYX CONST_25       H57     C57     N56     C55         179.02   0.0 0
LYX CONST_26      H601     N60     C59     C54          18.10   0.0 0
LYX CONST_27      H602     N60     C59     C54         146.12   0.0 0
LYX CONST_28       C14     N13     C12     C10        -156.88   0.0 0
LYX CONST_29       O35     C12     N13     C14          29.10   0.0 0
LYX CONST_30       C18     N17     C16     C15        -179.41   0.0 0
LYX CONST_31       O34     C16     N17     C18           1.41   0.0 0
LYX CONST_32       CE      NZ      C23     C21        -177.13   0.0 0
LYX CONST_33       O33     C23     NZ      CE            4.49   0.0 0
LYX CONST_34       H13     N13     C12     C10         -15.69   0.0 0
LYX CONST_35       H17     N17     C16     C15          -2.25   0.0 0
LYX CONST_36       HZ      NZ      C23     C21          -6.50   0.0 0
LYX Var_01         C41     C40     O39     P2         -135.32  30.0 3
LYX Var_02         O45     P44     O43     C42         -86.44  30.0 3
LYX Var_03         O5      P4      O3      P2         -107.64  30.0 3
LYX Var_04         O38     P2      O3      P4           24.64  30.0 2
LYX Var_05         C7      C6      O5      P4         -171.78  30.0 3
LYX Var_06         C8      C7      C6      O5          -44.67  30.0 3
LYX Var_07         C15     C14     N13     C12         102.12  30.0 3
LYX Var_08         C16     C15     C14     N13         164.38  30.0 3
LYX Var_09         N17     C16     C15     C14         160.55  30.0 3
LYX Var_10         C19     C18     N17     C16         -65.69  30.0 3
LYX Var_11         S20     C19     C18     N17         179.31  30.0 3
LYX Var_12         CD      CE      NZ      C23        -143.56  30.0 3
LYX Var_13         CG      CD      CE      NZ         -178.41  30.0 3
LYX Var_14         CB      CG      CD      CE          171.15  30.0 3
LYX Var_15         CA      CB      CG      CD          175.14  30.0 3
LYX Var_16         H81     C8      C7      C6         -178.64  30.0 3
LYX Var_17         H91     C9      C7      C6          -48.69  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
LYX chir_03   C10     C7      O11     C12   negativ
LYX chir_04   C21     S20     C22     C23   negativ
LYX chir_05   CA      CB      N       C     positiv
LYX chir_06   C41     C40     C42     O61   positiv
LYX chir_07   C42     O43     C48     C41   negativ
LYX chir_08   C48     O49     C50     C42   negativ
LYX chir_09   C50     O61     N51     C48   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
LYX plan-1     CA 0.020
LYX plan-1      C 0.020
LYX plan-1      O 0.020
LYX plan-1    OXT 0.020
LYX plan-2    C50 0.020
LYX plan-2    N51 0.020
LYX plan-2    C52 0.020
LYX plan-2    N53 0.020
LYX plan-2    C54 0.020
LYX plan-2    C55 0.020
LYX plan-2    N56 0.020
LYX plan-2    C57 0.020
LYX plan-2    N58 0.020
LYX plan-2    C59 0.020
LYX plan-2    N60 0.020
LYX plan-2    H52 0.020
LYX plan-2    H57 0.020
LYX plan-3    C15 0.020
LYX plan-3    C16 0.020
LYX plan-3    N17 0.020
LYX plan-3    C18 0.020
LYX plan-3    O34 0.020
LYX plan-3    H17 0.020
LYX plan-4    C21 0.020
LYX plan-4    C23 0.020
LYX plan-4     NZ 0.020
LYX plan-4     CE 0.020
LYX plan-4    O33 0.020
LYX plan-4     HZ 0.020
LYX plan-5    C59 0.020
LYX plan-5    N60 0.020
LYX plan-5   H601 0.020
LYX plan-5   H602 0.020
LYX plan-6    C10 0.020
LYX plan-6    C12 0.020
LYX plan-6    N13 0.020
LYX plan-6    C14 0.020
LYX plan-6    O35 0.020
LYX plan-6    H13 0.020
