# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:57:36 2019
#
#   Inital geometry file: a 296 line input string
#   Ligand name: N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(C)C)C(N)=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
0Q4        0Q4 'N-[(2S)-2-({N~5~-[amino(iminio)methyl]-L-ornithyl-L-valyl}amino)-4-methylpentyl]-L-phenylalanyl-L-alpha-glutamyl-L-alanyl-L-norleucinamide' ligand 128 59 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_0Q4
#
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
0Q4         N      N   NH2    0  -0.328   -9.9512    0.7727    0.0758
0Q4         CA     C   CH1    0  -0.030   -8.5554    0.9033    0.4327
0Q4         C      C   C      0   0.245   -7.6600   -0.0818   -0.3663
0Q4         O      O   O      0  -0.370   -7.9409   -1.2967   -0.4009
0Q4         CB     C   CH2    0  -0.159   -8.3118    0.6411    1.9329
0Q4         CG     C   CH2    0  -0.169   -7.4188    1.6746    2.5887
0Q4         CD     C   CH2    0  -0.057   -5.9478    1.2569    2.5426
0Q4         NE     N   NH1    0  -0.336   -5.0910    2.1793    3.2553
0Q4         CZ     C   C      0   0.347   -3.7262    1.9240    3.4376
0Q4         NH1    N   NH2    0  -0.307   -3.0972    0.9013    2.7977
0Q4         NH2    N   NC2    1  -0.348   -3.0323    2.6837    4.3718
0Q4         N1     N   NH1    0  -0.352   -6.5987    0.4410   -1.0756
0Q4         CA1    C   CH1    0   0.005   -5.5940   -0.3975   -1.6876
0Q4         C1     C   C      0   0.300   -4.3593   -0.5361   -0.7532
0Q4         O1     O   O      0  -0.443   -4.1034    0.3589    0.0882
0Q4         CB1    C   CH1    0  -0.105   -5.1519    0.1406   -3.0685
0Q4         CG1    C   CH3    0  -0.221   -4.3602    1.4250   -2.9584
0Q4         CG2    C   CH3    0  -0.228   -4.3601   -0.9062   -3.8242
0Q4         N2     N   NH1    0  -0.340   -3.6213   -1.6849   -0.8376
0Q4         CA2    C   CH1    0   0.008   -2.3771   -1.8786   -0.1147
0Q4         C2     C   CH2    0  -0.083   -1.1414   -1.7237   -1.0458
0Q4         CB2    C   CH2    0  -0.163   -2.3330   -3.2613    0.5546
0Q4         CG3    C   CH1    0  -0.104   -1.2743   -3.3733    1.6429
0Q4         CD1    C   CH3    0  -0.226   -1.4794   -2.3638    2.7528
0Q4         CD2    C   CH3    0  -0.211   -1.2914   -4.7830    2.2042
0Q4         N3     N   NH1    0  -0.328   -1.0601   -0.3934   -1.6063
0Q4         CA3    C   CH1    0  -0.013    0.0929   -0.1388   -2.4387
0Q4         C3     C   C      0   0.263    1.4631    0.0923   -1.7498
0Q4         O2     O   O      0  -0.423    2.4717    0.3062   -2.4652
0Q4         CB3    C   CH2    0  -0.111   -0.1566    1.0762   -3.3699
0Q4         CG4    C   CR6    0  -0.078   -0.1325    0.6647   -4.8006
0Q4        CD11    C   CR16   0  -0.130   -1.3185    0.5494   -5.5329
0Q4        CD21    C   CR16   0  -0.121    1.0929    0.4049   -5.4286
0Q4         CE1    C   CR16   0  -0.138   -1.2797    0.1887   -6.8794
0Q4         CE2    C   CR16   0  -0.131    1.1279    0.0440   -6.7736
0Q4         CZ1    C   CR16   0  -0.131   -0.0577   -0.0623   -7.5020
0Q4         N4     N   NH1    0  -0.367    1.5678    0.0313   -0.3853
0Q4         CA4    C   CH1    0   0.021    2.7649    0.4164    0.3183
0Q4         C4     C   C      0   0.291    3.7719   -0.7582    0.4306
0Q4         O3     O   O      0  -0.399    4.0677   -1.2643    1.5339
0Q4         CB4    C   CH2    0  -0.149    2.4689    0.9242    1.7395
0Q4         CG5    C   CH2    0  -0.201    1.4900    2.0763    1.7625
0Q4         CD3    C   C      0   0.343    0.0743    1.6573    2.1055
0Q4         OE1    O   O      0  -0.621   -0.5230    0.7066    1.4966
0Q4         OE2    O   OC    -1  -0.622   -0.5538    2.2829    3.0174
0Q4         N5     N   NH1    0  -0.373    4.3434   -1.1996   -0.7393
0Q4         CA5    C   CH1    0   0.020    5.2989   -2.2766   -0.7764
0Q4         C5     C   C      0   0.282    6.7244   -1.7765   -0.4111
0Q4         O4     O   O      0  -0.399    7.6176   -1.6628   -1.2770
0Q4         CB5    C   CH3    0  -0.215    5.3681   -2.9624   -2.1384
0Q4         N6     N   NH1    0  -0.368    6.9440   -1.4716    0.9089
0Q4         CA6    C   CH1    0   0.015    8.1641   -0.8687    1.3823
0Q4         C6     C   C      0   0.283    9.2650   -1.9261    1.6571
0Q4         O5     O   O      0  -0.388    9.7233   -2.1131    2.8026
0Q4         CB6    C   CH2    0  -0.161    7.9646   -0.0466    2.6633
0Q4         CG6    C   CH2    0  -0.164    6.9710    1.0774    2.4748
0Q4         CD4    C   CH2    0  -0.158    6.9460    1.9863    3.6866
0Q4         CE     C   CH3    0  -0.211    5.9270    3.0849    3.5281
0Q4         N7     N   NH2    0  -0.429    9.7349   -2.6348    0.5870
0Q4         H      H   HNH2   0   0.158  -10.0799    0.9395   -0.9028
0Q4         H2     H   HNH2   0   0.165  -10.2922   -0.1423    0.3027
0Q4         HA     H   HCH1   0   0.109   -8.2644    1.9689    0.1909
0Q4         HB2    H   HCH2   0   0.116   -9.2982    0.6561    2.4739
0Q4         HB3    H   HCH2   0   0.106   -7.8880   -0.3892    2.0667
0Q4         HG2    H   HCH2   0   0.100   -7.5502    2.6755    2.0998
0Q4         HG3    H   HCH2   0   0.088   -7.7406    1.7871    3.6599
0Q4         HD2    H   HCH2   0   0.090   -5.8514    0.2195    2.9798
0Q4         HD3    H   HCH2   0   0.135   -5.6054    1.2152    1.4655
0Q4         HE     H   HNH1   0   0.235   -5.5410    2.7630    3.9268
0Q4        HH11    H   HNH2   0   0.270   -3.5724    0.3973    2.0757
0Q4        HH12    H   HNH2   0   0.332   -2.0742    0.9049    2.7337
0Q4        HH21    H   HNC2   0   0.227   -3.4347    3.5405    4.6729
0Q4        HH22    H   HNC2   0   0.305   -2.0238    2.6559    4.3308
0Q4         H1     H   HNH1   0   0.232   -6.3275    1.3837   -0.9093
0Q4         HA1    H   HCH1   0   0.142   -6.0576   -1.4213   -1.8381
0Q4         HB     H   HCH1   0   0.102   -6.0928    0.3495   -3.6568
0Q4        HG11    H   HCH3   0   0.103   -3.4619    1.2836   -2.3061
0Q4        HG12    H   HCH3   0   0.083   -4.0125    1.7434   -3.9717
0Q4        HG13    H   HCH3   0   0.071   -4.9843    2.2453   -2.5302
0Q4        HG21    H   HCH3   0   0.072   -4.8329   -1.9134   -3.7309
0Q4        HG22    H   HCH3   0   0.087   -4.3271   -0.6349   -4.9084
0Q4        HG23    H   HCH3   0   0.101   -3.3056   -0.9590   -3.4570
0Q4         HN2    H   HNH1   0   0.227   -3.8002   -2.3104   -1.5891
0Q4         HA2    H   HCH1   0   0.147   -2.3146   -1.0791    0.6893
0Q4         HC1    H   HCH2   0   0.079   -0.2333   -2.0030   -0.4378
0Q4         HC2    H   HCH2   0   0.082   -1.2142   -2.4587   -1.8971
0Q4         HB1    H   HCH2   0   0.090   -3.3330   -3.4882    1.0124
0Q4        HB21    H   HCH2   0   0.079   -2.1363   -4.0433   -0.2259
0Q4         HG     H   HCH1   0   0.095   -0.2588   -3.1937    1.1886
0Q4        HD11    H   HCH3   0   0.059   -2.5486   -2.3399    3.0726
0Q4        HD12    H   HCH3   0   0.080   -0.8535   -2.6357    3.6374
0Q4        HD13    H   HCH3   0   0.113   -1.1771   -1.3375    2.4191
0Q4        HD21    H   HCH3   0   0.070   -1.1408   -5.5317    1.3898
0Q4        HD22    H   HCH3   0   0.080   -0.4745   -4.9072    2.9552
0Q4        HD23    H   HCH3   0   0.071   -2.2668   -4.9945    2.7045
0Q4         H3     H   HNH1   0   0.200   -1.1849    0.3114   -0.8988
0Q4         HA3    H   HCH1   0   0.126    0.2631   -1.0549   -3.0843
0Q4        HB22    H   HCH2   0   0.100   -1.1421    1.5595   -3.1307
0Q4        HB31    H   HCH2   0   0.108    0.6428    1.8467   -3.1985
0Q4         HD1    H   HCR6   0   0.128   -2.2860    0.7386   -5.0416
0Q4        HD24    H   HCR6   0   0.162    2.0240    0.4842   -4.8410
0Q4         HE1    H   HCR6   0   0.126   -2.2152    0.1032   -7.4506
0Q4         HE2    H   HCR6   0   0.132    2.0931   -0.1561   -7.2616
0Q4         HZ     H   HCR6   0   0.129   -0.0282   -0.3438   -8.5644
0Q4         H4     H   HNH1   0   0.281    0.7513   -0.0669    0.1925
0Q4         HA4    H   HCH1   0   0.116    3.2832    1.2403   -0.2641
0Q4        HB23    H   HCH2   0   0.117    2.0848    0.0754    2.3653
0Q4        HB32    H   HCH2   0   0.095    3.4508    1.2433    2.1810
0Q4        HG24    H   HCH2   0   0.099    1.8220    2.8239    2.5314
0Q4        HG31    H   HCH2   0   0.090    1.4656    2.6034    0.7737
0Q4         H5     H   HNH1   0   0.265    4.1165   -0.7502   -1.6015
0Q4         HA5    H   HCH1   0   0.120    4.9951   -3.0436    0.0022
0Q4        HB11    H   HCH3   0   0.103    5.7156   -2.2502   -2.9256
0Q4        HB24    H   HCH3   0   0.094    6.1025   -3.8009   -2.0785
0Q4        HB33    H   HCH3   0   0.084    4.3689   -3.3688   -2.4232
0Q4         H6     H   HNH1   0   0.263    6.1990   -1.5728    1.5665
0Q4         HA6    H   HCH1   0   0.118    8.5594   -0.1835    0.5692
0Q4        HB25    H   HCH2   0   0.108    7.6368   -0.7197    3.4988
0Q4        HB34    H   HCH2   0   0.106    8.9675    0.3662    2.9520
0Q4        HG25    H   HCH2   0   0.079    7.2399    1.6746    1.5639
0Q4        HG32    H   HCH2   0   0.089    5.9406    0.6604    2.3087
0Q4        HD25    H   HCH2   0   0.083    6.7089    1.3805    4.6011
0Q4        HD31    H   HCH2   0   0.078    7.9632    2.4337    3.8416
0Q4        HE11    H   HCH3   0   0.070    6.1665    3.7206    2.6415
0Q4        HE22    H   HCH3   0   0.074    4.9044    2.6568    3.3856
0Q4         HE3    H   HCH3   0   0.072    5.9135    3.7357    4.4354
0Q4         HN1    H   HNH2   0   0.247    9.3762   -2.4824   -0.3245
0Q4        HN21    H   HNH2   0   0.222   10.4457   -3.3092    0.7202
#
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
0Q4   N       CA    single        1.447 0.020     1.447
0Q4   N       H     single        0.860 0.020     1.020
0Q4   N       H2    single        0.890 0.020     1.040
0Q4   CA      C     single        1.553 0.020     1.553
0Q4   CA      CB    single        1.542 0.020     1.542
0Q4   CA      HA    single        0.970 0.020     1.090
0Q4   C       O     double        1.247 0.020     1.247
0Q4   CB      CG    single        1.515 0.020     1.515
0Q4   CB      HB2   single        0.970 0.020     1.090
0Q4   CB      HB3   single        0.970 0.020     1.090
0Q4   CG      CD    single        1.530 0.020     1.530
0Q4   CG      HG2   single        0.970 0.020     1.090
0Q4   CG      HG3   single        0.970 0.020     1.090
0Q4   CD      NE    single        1.447 0.020     1.447
0Q4   CD      HD2   single        0.970 0.020     1.090
0Q4   CD      HD3   single        0.970 0.020     1.090
0Q4   NE      CZ    single        1.400 0.020     1.400
0Q4   NE      HE    single        0.890 0.020     1.040
0Q4   CZ      NH1   single        1.360 0.020     1.360
0Q4   CZ      NH2   double        1.390 0.020     1.390
0Q4   NH1    HH11   single        0.890 0.020     1.040
0Q4   NH1    HH12   single        0.890 0.020     1.040
0Q4   NH2    HH21   single        0.890 0.020     1.040
0Q4   NH2    HH22   single        0.890 0.020     1.040
0Q4   N1      CA1   single        1.445 0.020     1.445
0Q4   N1      H1    single        0.890 0.020     1.040
0Q4   CA1     C1    single        1.555 0.020     1.555
0Q4   CA1     CB1   single        1.547 0.020     1.547
0Q4   CA1     HA1   single        0.970 0.020     1.090
0Q4   C1      O1    double        1.255 0.020     1.255
0Q4   CB1     CG1   single        1.513 0.020     1.513
0Q4   CB1     CG2   single        1.514 0.020     1.514
0Q4   CB1     HB    single        0.970 0.020     1.090
0Q4   CG1    HG11   single        0.970 0.020     1.090
0Q4   CG1    HG12   single        0.970 0.020     1.090
0Q4   CG1    HG13   single        0.970 0.020     1.090
0Q4   CG2    HG21   single        0.970 0.020     1.090
0Q4   CG2    HG22   single        0.970 0.020     1.090
0Q4   CG2    HG23   single        0.970 0.020     1.090
0Q4   N2      CA2   single        1.452 0.020     1.452
0Q4   N2      HN2   single        0.890 0.020     1.040
0Q4   CA2     C2    single        1.555 0.020     1.555
0Q4   CA2     CB2   single        1.537 0.020     1.537
0Q4   CA2     HA2   single        0.970 0.020     1.090
0Q4   C2      HC1   single        0.970 0.020     1.090
0Q4   C2      HC2   single        0.970 0.020     1.090
0Q4   CB2     CG3   single        1.522 0.020     1.522
0Q4   CB2     HB1   single        0.970 0.020     1.090
0Q4   CB2    HB21   single        0.970 0.020     1.090
0Q4   CG3     CD1   single        1.514 0.020     1.514
0Q4   CG3     CD2   single        1.517 0.020     1.517
0Q4   CG3     HG    single        0.970 0.020     1.090
0Q4   CD1    HD11   single        0.970 0.020     1.090
0Q4   CD1    HD12   single        0.970 0.020     1.090
0Q4   CD1    HD13   single        0.970 0.020     1.090
0Q4   CD2    HD21   single        0.970 0.020     1.090
0Q4   CD2    HD22   single        0.970 0.020     1.090
0Q4   CD2    HD23   single        0.970 0.020     1.090
0Q4   N3      CA3   single        1.445 0.020     1.445
0Q4   N3      H3    single        0.890 0.020     1.040
0Q4   CA3     C3    single        1.551 0.020     1.551
0Q4   CA3     CB3   single        1.551 0.020     1.551
0Q4   CA3     HA3   single        0.970 0.020     1.090
0Q4   C3      O2    double        1.255 0.020     1.255
0Q4   CB3     CG4   single        1.489 0.020     1.489
0Q4   CB3    HB22   single        0.970 0.020     1.090
0Q4   CB3    HB31   single        0.970 0.020     1.090
0Q4   CG4    CD11   aromatic      1.399 0.020     1.399
0Q4   CG4    CD21   aromatic      1.401 0.020     1.401
0Q4  CD11     CE1   aromatic      1.395 0.020     1.395
0Q4  CD11     HD1   single        0.930 0.020     1.080
0Q4  CD21     CE2   aromatic      1.393 0.020     1.393
0Q4  CD21    HD24   single        0.930 0.020     1.080
0Q4   CE1     CZ1   aromatic      1.394 0.020     1.394
0Q4   CE1     HE1   single        0.930 0.020     1.080
0Q4   CE2     CZ1   aromatic      1.396 0.020     1.396
0Q4   CE2     HE2   single        0.930 0.020     1.080
0Q4   CZ1     HZ    single        0.930 0.020     1.080
0Q4   N4      CA4   single        1.441 0.020     1.441
0Q4   N4      H4    single        0.860 0.020     1.020
0Q4   CA4     C4    single        1.551 0.020     1.551
0Q4   CA4     CB4   single        1.538 0.020     1.538
0Q4   CA4     HA4   single        0.970 0.020     1.090
0Q4   C4      O3    double        1.249 0.020     1.249
0Q4   CB4     CG5   single        1.512 0.020     1.512
0Q4   CB4    HB23   single        0.970 0.020     1.090
0Q4   CB4    HB32   single        0.970 0.020     1.090
0Q4   CG5     CD3   single        1.516 0.020     1.516
0Q4   CG5    HG24   single        0.970 0.020     1.090
0Q4   CG5    HG31   single        0.970 0.020     1.090
0Q4   CD3     OE1   deloc         1.277 0.020     1.277
0Q4   CD3     OE2   deloc         1.272 0.020     1.272
0Q4   N5      CA5   single        1.440 0.020     1.440
0Q4   N5      H5    single        0.860 0.020     1.020
0Q4   CA5     C5    single        1.554 0.020     1.554
0Q4   CA5     CB5   single        1.526 0.020     1.526
0Q4   CA5     HA5   single        0.970 0.020     1.090
0Q4   C5      O4    double        1.249 0.020     1.249
0Q4   CB5    HB11   single        0.970 0.020     1.090
0Q4   CB5    HB24   single        0.970 0.020     1.090
0Q4   CB5    HB33   single        0.970 0.020     1.090
0Q4   N6      CA6   single        1.441 0.020     1.441
0Q4   N6      H6    single        0.860 0.020     1.020
0Q4   CA6     C6    single        1.551 0.020     1.551
0Q4   CA6     CB6   single        1.535 0.020     1.535
0Q4   CA6     HA6   single        0.970 0.020     1.090
0Q4   C6      O5    double        1.248 0.020     1.248
0Q4   CB6     CG6   single        1.512 0.020     1.512
0Q4   CB6    HB25   single        0.970 0.020     1.090
0Q4   CB6    HB34   single        0.970 0.020     1.090
0Q4   CG6     CD4   single        1.515 0.020     1.515
0Q4   CG6    HG25   single        0.970 0.020     1.090
0Q4   CG6    HG32   single        0.970 0.020     1.090
0Q4   CD4     CE    single        1.507 0.020     1.507
0Q4   CD4    HD25   single        0.970 0.020     1.090
0Q4   CD4    HD31   single        0.970 0.020     1.090
0Q4   CE     HE11   single        0.970 0.020     1.090
0Q4   CE     HE22   single        0.970 0.020     1.090
0Q4   CE      HE3   single        0.970 0.020     1.090
0Q4   N7      HN1   single        0.860 0.020     1.020
0Q4   N7     HN21   single        0.860 0.020     1.020
0Q4   C       N1    single        1.379 0.020     1.379
0Q4   C1      N2    single        1.368 0.020     1.368
0Q4   C2      N3    single        1.446 0.020     1.446
0Q4   C3      N4    single        1.370 0.020     1.370
0Q4   C4      N5    single        1.375 0.020     1.375
0Q4   C5      N6    single        1.372 0.020     1.372
0Q4   C6      N7    single        1.367 0.020     1.367
#
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
0Q4   H2      N       H           109.25 3.000
0Q4   H2      N       CA          110.78 3.000
0Q4   H       N       CA          110.50 3.000
0Q4   HA      CA      CB          109.12 3.000
0Q4   HA      CA      C           109.84 3.000
0Q4   CB      CA      C           107.56 3.000
0Q4   HA      CA      N           106.30 3.000
0Q4   CB      CA      N           112.15 3.000
0Q4   C       CA      N           111.85 3.000
0Q4   N1      C       O           121.88 3.000
0Q4   N1      C       CA          117.90 3.000
0Q4   O       C       CA          120.16 3.000
0Q4   HB3     CB      HB2         106.62 3.000
0Q4   HB3     CB      CG          110.62 3.000
0Q4   HB2     CB      CG          107.43 3.000
0Q4   HB3     CB      CA          109.37 3.000
0Q4   HB2     CB      CA          109.09 3.000
0Q4   CG      CB      CA          113.46 3.000
0Q4   HG3     CG      HG2         107.01 3.000
0Q4   HG3     CG      CD          109.34 3.000
0Q4   HG2     CG      CD          110.07 3.000
0Q4   HG3     CG      CB          108.18 3.000
0Q4   HG2     CG      CB          110.55 3.000
0Q4   CD      CG      CB          111.56 3.000
0Q4   HD3     CD      HD2         107.99 3.000
0Q4   HD3     CD      NE          108.26 3.000
0Q4   HD2     CD      NE          110.14 3.000
0Q4   HD3     CD      CG          109.26 3.000
0Q4   HD2     CD      CG          108.73 3.000
0Q4   NE      CD      CG          112.37 3.000
0Q4   HE      NE      CZ          117.32 3.000
0Q4   HE      NE      CD          115.96 3.000
0Q4   CZ      NE      CD          121.67 3.000
0Q4   NH2     CZ      NH1         119.76 3.000
0Q4   NH2     CZ      NE          118.32 3.000
0Q4   NH1     CZ      NE          121.76 3.000
0Q4  HH12     NH1    HH11         115.51 3.000
0Q4  HH12     NH1     CZ          119.22 3.000
0Q4  HH11     NH1     CZ          119.90 3.000
0Q4  HH22     NH2    HH21         116.15 3.000
0Q4  HH22     NH2     CZ          117.15 3.000
0Q4  HH21     NH2     CZ          118.23 3.000
0Q4   H1      N1      CA1         115.55 3.000
0Q4   H1      N1      C           118.87 3.000
0Q4   CA1     N1      C           122.21 3.000
0Q4   HA1     CA1     CB1         108.21 3.000
0Q4   HA1     CA1     C1          108.90 3.000
0Q4   CB1     CA1     C1          109.92 3.000
0Q4   HA1     CA1     N1          107.21 3.000
0Q4   CB1     CA1     N1          112.03 3.000
0Q4   C1      CA1     N1          110.46 3.000
0Q4   N2      C1      O1          122.02 3.000
0Q4   N2      C1      CA1         117.79 3.000
0Q4   O1      C1      CA1         120.10 3.000
0Q4   HB      CB1     CG2         107.67 3.000
0Q4   HB      CB1     CG1         108.47 3.000
0Q4   CG2     CB1     CG1         110.46 3.000
0Q4   HB      CB1     CA1         106.94 3.000
0Q4   CG2     CB1     CA1         110.76 3.000
0Q4   CG1     CB1     CA1         112.33 3.000
0Q4  HG13     CG1    HG12         108.20 3.000
0Q4  HG13     CG1    HG11         108.55 3.000
0Q4  HG12     CG1    HG11         108.34 3.000
0Q4  HG13     CG1     CB1         111.06 3.000
0Q4  HG12     CG1     CB1         109.80 3.000
0Q4  HG11     CG1     CB1         110.81 3.000
0Q4  HG23     CG2    HG22         107.58 3.000
0Q4  HG23     CG2    HG21         109.23 3.000
0Q4  HG22     CG2    HG21         108.21 3.000
0Q4  HG23     CG2     CB1         111.22 3.000
0Q4  HG22     CG2     CB1         109.36 3.000
0Q4  HG21     CG2     CB1         111.12 3.000
0Q4   HN2     N2      CA2         116.54 3.000
0Q4   HN2     N2      C1          118.55 3.000
0Q4   CA2     N2      C1          122.93 3.000
0Q4   HA2     CA2     CB2         108.88 3.000
0Q4   HA2     CA2     C2          108.07 3.000
0Q4   CB2     CA2     C2          109.12 3.000
0Q4   HA2     CA2     N2          107.80 3.000
0Q4   CB2     CA2     N2          111.19 3.000
0Q4   C2      CA2     N2          111.69 3.000
0Q4   HC2     C2      HC1         107.31 3.000
0Q4   HC2     C2      N3          108.11 3.000
0Q4   HC1     C2      N3          113.05 3.000
0Q4   N3      C2      CA2         111.62 3.000
0Q4   HC2     C2      CA2         109.63 3.000
0Q4   HC1     C2      CA2         107.00 3.000
0Q4  HB21     CB2     HB1         107.39 3.000
0Q4  HB21     CB2     CG3         108.91 3.000
0Q4   HB1     CB2     CG3         108.24 3.000
0Q4  HB21     CB2     CA2         109.22 3.000
0Q4   HB1     CB2     CA2         109.49 3.000
0Q4   CG3     CB2     CA2         113.42 3.000
0Q4   HG      CG3     CD2         107.90 3.000
0Q4   HG      CG3     CD1         108.14 3.000
0Q4   CD2     CG3     CD1         110.29 3.000
0Q4   HG      CG3     CB2         109.07 3.000
0Q4   CD2     CG3     CB2         108.96 3.000
0Q4   CD1     CG3     CB2         112.38 3.000
0Q4  HD13     CD1    HD12         107.91 3.000
0Q4  HD13     CD1    HD11         108.91 3.000
0Q4  HD12     CD1    HD11         108.36 3.000
0Q4  HD13     CD1     CG3         110.83 3.000
0Q4  HD12     CD1     CG3         110.01 3.000
0Q4  HD11     CD1     CG3         110.72 3.000
0Q4  HD23     CD2    HD22         108.46 3.000
0Q4  HD23     CD2    HD21         108.53 3.000
0Q4  HD22     CD2    HD21         108.50 3.000
0Q4  HD23     CD2     CG3         110.58 3.000
0Q4  HD22     CD2     CG3         110.11 3.000
0Q4  HD21     CD2     CG3         110.59 3.000
0Q4   H3      N3      CA3         112.37 3.000
0Q4   H3      N3      C2          111.40 3.000
0Q4   CA3     N3      C2          115.49 3.000
0Q4   HA3     CA3     CB3         108.38 3.000
0Q4   HA3     CA3     C3          103.93 3.000
0Q4   CB3     CA3     C3          106.98 3.000
0Q4   HA3     CA3     N3          107.79 3.000
0Q4   CB3     CA3     N3          110.83 3.000
0Q4   C3      CA3     N3          118.38 3.000
0Q4   N4      C3      O2          120.93 3.000
0Q4   N4      C3      CA3         120.22 3.000
0Q4   O2      C3      CA3         118.83 3.000
0Q4  HB31     CB3    HB22         107.26 3.000
0Q4  HB31     CB3     CG4         108.95 3.000
0Q4  HB22     CB3     CG4         109.74 3.000
0Q4  HB31     CB3     CA3         109.34 3.000
0Q4  HB22     CB3     CA3         110.50 3.000
0Q4   CG4     CB3     CA3         110.97 3.000
0Q4  CD21     CG4    CD11         119.45 3.000
0Q4  CD21     CG4     CB3         119.74 3.000
0Q4  CD11     CG4     CB3         120.81 3.000
0Q4   HD1    CD11     CE1         119.97 3.000
0Q4   HD1    CD11     CG4         119.81 3.000
0Q4   CE1    CD11     CG4         120.22 3.000
0Q4  HD24    CD21     CE2         120.76 3.000
0Q4  HD24    CD21     CG4         119.06 3.000
0Q4   CE2    CD21     CG4         120.18 3.000
0Q4   HE1     CE1     CZ1         119.99 3.000
0Q4   HE1     CE1    CD11         119.87 3.000
0Q4   CZ1     CE1    CD11         120.14 3.000
0Q4   HE2     CE2     CZ1         120.01 3.000
0Q4   HE2     CE2    CD21         119.84 3.000
0Q4   CZ1     CE2    CD21         120.15 3.000
0Q4   HZ      CZ1     CE2         120.06 3.000
0Q4   HZ      CZ1     CE1         120.08 3.000
0Q4   CE2     CZ1     CE1         119.86 3.000
0Q4   H4      N4      CA4         114.86 3.000
0Q4   H4      N4      C3          120.99 3.000
0Q4   CA4     N4      C3          122.54 3.000
0Q4   HA4     CA4     CB4         108.81 3.000
0Q4   HA4     CA4     C4          106.89 3.000
0Q4   CB4     CA4     C4          107.94 3.000
0Q4   HA4     CA4     N4          108.84 3.000
0Q4   CB4     CA4     N4          112.31 3.000
0Q4   C4      CA4     N4          111.86 3.000
0Q4   N5      C4      O3          121.54 3.000
0Q4   N5      C4      CA4         116.83 3.000
0Q4   O3      C4      CA4         121.62 3.000
0Q4  HB32     CB4    HB23         107.15 3.000
0Q4  HB32     CB4     CG5         110.10 3.000
0Q4  HB23     CB4     CG5         110.26 3.000
0Q4  HB32     CB4     CA4         106.80 3.000
0Q4  HB23     CB4     CA4         109.35 3.000
0Q4   CG5     CB4     CA4         112.97 3.000
0Q4  HG31     CG5    HG24         107.31 3.000
0Q4  HG31     CG5     CD3         108.01 3.000
0Q4  HG24     CG5     CD3         107.78 3.000
0Q4  HG31     CG5     CB4         111.04 3.000
0Q4  HG24     CG5     CB4         109.05 3.000
0Q4   CD3     CG5     CB4         113.42 3.000
0Q4   OE2     CD3     OE1         118.49 3.000
0Q4   OE2     CD3     CG5         119.18 3.000
0Q4   OE1     CD3     CG5         122.33 3.000
0Q4   H5      N5      CA5         117.71 3.000
0Q4   H5      N5      C4          119.73 3.000
0Q4   CA5     N5      C4          122.53 3.000
0Q4   HA5     CA5     CB5         108.71 3.000
0Q4   HA5     CA5     C5          107.57 3.000
0Q4   CB5     CA5     C5          108.22 3.000
0Q4   HA5     CA5     N5          108.07 3.000
0Q4   CB5     CA5     N5          112.89 3.000
0Q4   C5      CA5     N5          111.21 3.000
0Q4   N6      C5      O4          122.14 3.000
0Q4   N6      C5      CA5         116.38 3.000
0Q4   O4      C5      CA5         121.48 3.000
0Q4  HB33     CB5    HB24         109.23 3.000
0Q4  HB33     CB5    HB11         109.34 3.000
0Q4  HB24     CB5    HB11         108.19 3.000
0Q4  HB33     CB5     CA5         110.54 3.000
0Q4  HB24     CB5     CA5         108.62 3.000
0Q4  HB11     CB5     CA5         110.88 3.000
0Q4   H6      N6      CA6         117.23 3.000
0Q4   H6      N6      C5          119.43 3.000
0Q4   CA6     N6      C5          122.99 3.000
0Q4   HA6     CA6     CB6         108.66 3.000
0Q4   HA6     CA6     C6          106.94 3.000
0Q4   CB6     CA6     C6          108.03 3.000
0Q4   HA6     CA6     N6          108.20 3.000
0Q4   CB6     CA6     N6          112.84 3.000
0Q4   C6      CA6     N6          111.96 3.000
0Q4   N7      C6      O5          120.98 3.000
0Q4   N7      C6      CA6         117.31 3.000
0Q4   O5      C6      CA6         121.70 3.000
0Q4  HB34     CB6    HB25         106.88 3.000
0Q4  HB34     CB6     CG6         110.23 3.000
0Q4  HB25     CB6     CG6         110.30 3.000
0Q4  HB34     CB6     CA6         107.19 3.000
0Q4  HB25     CB6     CA6         109.76 3.000
0Q4   CG6     CB6     CA6         112.30 3.000
0Q4  HG32     CG6    HG25         107.29 3.000
0Q4  HG32     CG6     CD4         109.01 3.000
0Q4  HG25     CG6     CD4         109.52 3.000
0Q4  HG32     CG6     CB6         110.19 3.000
0Q4  HG25     CG6     CB6         109.84 3.000
0Q4   CD4     CG6     CB6         110.92 3.000
0Q4  HD31     CD4    HD25         107.11 3.000
0Q4  HD31     CD4     CE          109.69 3.000
0Q4  HD25     CD4     CE          109.66 3.000
0Q4  HD31     CD4     CG6         109.56 3.000
0Q4  HD25     CD4     CG6         109.36 3.000
0Q4   CE      CD4     CG6         111.37 3.000
0Q4   HE3     CE     HE22         108.41 3.000
0Q4   HE3     CE     HE11         108.42 3.000
0Q4  HE22     CE     HE11         108.24 3.000
0Q4   HE3     CE      CD4         110.34 3.000
0Q4  HE22     CE      CD4         110.66 3.000
0Q4  HE11     CE      CD4         110.70 3.000
0Q4  HN21     N7      HN1         119.26 3.000
0Q4  HN21     N7      C6          119.69 3.000
0Q4   HN1     N7      C6          121.05 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
0Q4 CONST_01       CZ1     CE1    CD11     CG4           0.17   0.0 0
0Q4 CONST_02       CZ1     CE2    CD21     CG4          -0.09   0.0 0
0Q4 CONST_03       CE2    CD21     CG4    CD11           0.45   0.0 0
0Q4 CONST_04       CE2     CZ1     CE1    CD11           0.19   0.0 0
0Q4 CONST_05       CE1    CD11     CG4    CD21          -0.49   0.0 0
0Q4 CONST_06       CE1     CZ1     CE2    CD21          -0.23   0.0 0
0Q4 CONST_07       CE1    CD11     CG4     CB3         178.73   0.0 0
0Q4 CONST_08       CE2    CD21     CG4     CB3        -178.78   0.0 0
0Q4 CONST_09       HE1     CE1    CD11     CG4        -179.78   0.0 0
0Q4 CONST_10       HE2     CE2    CD21     CG4         179.83   0.0 0
0Q4 CONST_11      HD24    CD21     CG4    CD11        -179.16   0.0 0
0Q4 CONST_12       HZ      CZ1     CE1    CD11        -179.82   0.0 0
0Q4 CONST_13       HD1    CD11     CG4    CD21         179.15   0.0 0
0Q4 CONST_14       CA1     N1      C       CA          170.70   0.0 0
0Q4 CONST_15       CA1     N1      C       O           -12.36   0.0 0
0Q4 CONST_16       CA2     N2      C1      CA1         173.87   0.0 0
0Q4 CONST_17       CA2     N2      C1      O1           -9.54   0.0 0
0Q4 CONST_18       CA4     N4      C3      CA3        -171.23   0.0 0
0Q4 CONST_19       CA4     N4      C3      O2           10.31   0.0 0
0Q4 CONST_20       CA5     N5      C4      CA4         179.66   0.0 0
0Q4 CONST_21       CA5     N5      C4      O3            0.86   0.0 0
0Q4 CONST_22       CA6     N6      C5      CA5        -173.47   0.0 0
0Q4 CONST_23       CA6     N6      C5      O4            6.64   0.0 0
0Q4 CONST_24       NH1     CZ      NE      CD            9.54   0.0 0
0Q4 CONST_25       NH2     CZ      NE      CD         -165.80   0.0 0
0Q4 CONST_26       H1      N1      C       CA           12.38   0.0 0
0Q4 CONST_27       HN2     N2      C1      CA1          10.46   0.0 0
0Q4 CONST_28       H4      N4      C3      CA3          -6.44   0.0 0
0Q4 CONST_29       H5      N5      C4      CA4           1.38   0.0 0
0Q4 CONST_30       H6      N6      C5      CA5          -0.44   0.0 0
0Q4 CONST_31       HN1     N7      C6      CA6          -0.65   0.0 0
0Q4 CONST_32      HN21     N7      C6      CA6         179.17   0.0 0
0Q4 CONST_33      HH11     NH1     CZ      NE            9.33   0.0 0
0Q4 CONST_34      HH12     NH1     CZ      NE          162.30   0.0 0
0Q4 CONST_35      HH21     NH2     CZ      NE          -18.15   0.0 0
0Q4 CONST_36      HH22     NH2     CZ      NE         -165.01   0.0 0
0Q4 CONST_37       HE      NE      CZ      NH1         163.38   0.0 0
0Q4 Var_01        CD11     CG4     CB3     CA3         104.66  30.0 2
0Q4 Var_02         CD      CG      CB      CA          -91.52  30.0 3
0Q4 Var_03         NE      CD      CG      CB         -175.48  30.0 3
0Q4 Var_04         CZ      NE      CD      CG          174.31  30.0 3
0Q4 Var_05         CA3     N3      C2      CA2         177.33  30.0 3
0Q4 Var_06         CD1     CG3     CB2     CA2          59.09  30.0 3
0Q4 Var_07         CD3     CG5     CB4     CA4          99.70  30.0 3
0Q4 Var_08         OE1     CD3     CG5     CB4         -51.36  30.0 3
0Q4 Var_09         CD4     CG6     CB6     CA6        -171.81  30.0 3
0Q4 Var_10         CE      CD4     CG6     CB6        -178.17  30.0 3
0Q4 Var_11        HG11     CG1     CB1     CA1          57.08  30.0 3
0Q4 Var_12        HG21     CG2     CB1     CA1          43.06  30.0 3
0Q4 Var_13        HD11     CD1     CG3     CB2          46.29  30.0 3
0Q4 Var_14        HD21     CD2     CG3     CB2          56.20  30.0 3
0Q4 Var_15        HE11     CE      CD4     CG6         -60.73  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
0Q4 chir_01   CA      N       C       CB    positiv
0Q4 chir_02   CA1     N1      C1      CB1   positiv
0Q4 chir_03   CA2     N2      CB2     C2    negativ
0Q4 chir_04   CA3     N3      CB3     C3    negativ
0Q4 chir_05   CA4     N4      CB4     C4    negativ
0Q4 chir_06   CA5     N5      CB5     C5    negativ
0Q4 chir_07   CA6     N6      CB6     C6    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
0Q4 plan-1    CB3 0.020
0Q4 plan-1    CG4 0.020
0Q4 plan-1   CD11 0.020
0Q4 plan-1   CD21 0.020
0Q4 plan-1    CE1 0.020
0Q4 plan-1    CE2 0.020
0Q4 plan-1    CZ1 0.020
0Q4 plan-1    HD1 0.020
0Q4 plan-1   HD24 0.020
0Q4 plan-1    HE1 0.020
0Q4 plan-1    HE2 0.020
0Q4 plan-1     HZ 0.020
0Q4 plan-2     CD 0.020
0Q4 plan-2     NE 0.020
0Q4 plan-2     CZ 0.020
0Q4 plan-2    NH1 0.020
0Q4 plan-2    NH2 0.020
0Q4 plan-2     HE 0.020
0Q4 plan-2   HH11 0.020
0Q4 plan-2   HH12 0.020
0Q4 plan-2   HH21 0.020
0Q4 plan-2   HH22 0.020
0Q4 plan-3    CG5 0.020
0Q4 plan-3    CD3 0.020
0Q4 plan-3    OE1 0.020
0Q4 plan-3    OE2 0.020
0Q4 plan-4     CA 0.020
0Q4 plan-4      C 0.020
0Q4 plan-4      O 0.020
0Q4 plan-4     N1 0.020
0Q4 plan-4    CA1 0.020
0Q4 plan-4     H1 0.020
0Q4 plan-5    CA1 0.020
0Q4 plan-5     C1 0.020
0Q4 plan-5     O1 0.020
0Q4 plan-5     N2 0.020
0Q4 plan-5    CA2 0.020
0Q4 plan-5    HN2 0.020
0Q4 plan-6    CA3 0.020
0Q4 plan-6     C3 0.020
0Q4 plan-6     O2 0.020
0Q4 plan-6     N4 0.020
0Q4 plan-6    CA4 0.020
0Q4 plan-6     H4 0.020
0Q4 plan-7    CA4 0.020
0Q4 plan-7     C4 0.020
0Q4 plan-7     O3 0.020
0Q4 plan-7     N5 0.020
0Q4 plan-7    CA5 0.020
0Q4 plan-7     H5 0.020
0Q4 plan-8    CA5 0.020
0Q4 plan-8     C5 0.020
0Q4 plan-8     O4 0.020
0Q4 plan-8     N6 0.020
0Q4 plan-8    CA6 0.020
0Q4 plan-8     H6 0.020
0Q4 plan-9    CA6 0.020
0Q4 plan-9     C6 0.020
0Q4 plan-9     O5 0.020
0Q4 plan-9     N7 0.020
0Q4 plan-9    HN1 0.020
0Q4 plan-9   HN21 0.020
