# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 20:19:55 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=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
 XLI  XLI  N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide  peptide  89  37  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XLI
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
 XLI  C     C  C     0   0.529    7.2609  -0.1347   0.4488
 XLI  O     O  O     0  -0.498    7.0547  -1.1997   1.0096
 XLI  CH3   C  CH3   0  -0.777    8.5102   0.6702   0.7223
 XLI  N     N  NH1   0  -0.634    6.4253   0.4193  -0.4515
 XLI  CA    C  CH1   0  -0.226    5.1110  -0.0518  -0.8059
 XLI  C1    C  C     0   0.574    4.0987   0.2511   0.3043
 XLI  O1    O  O     0  -0.470    4.4244   0.4568   1.4596
 XLI  CB    C  CH2   0  -0.415    5.0399  -1.5310  -1.2149
 XLI  CG    C  CH1   0  -0.234    6.0347  -1.9390  -2.3014
 XLI  CD1   C  CH3   0  -0.652    5.8959  -3.4332  -2.5770
 XLI  CD2   C  CH3   0  -0.665    5.8473  -1.1374  -3.5853
 XLI  N1    N  NH1   0  -0.634    2.8241   0.2659  -0.1277
 XLI  CA1   C  CH1   0  -0.218    1.6768   0.4173   0.7254
 XLI  C2    C  C     0   0.564    0.5795  -0.5328   0.2424
 XLI  O2    O  O     0  -0.478    0.5876  -0.9923  -0.8885
 XLI  CB1   C  CH2   0  -0.419    1.1137   1.8498   0.7288
 XLI  CG1   C  CH2   0  -0.548    2.1368   2.8827   1.1713
 XLI  SD    S  S2    0  -0.040    1.3331   4.5066   1.2796
 XLI  CE    C  CH3   0  -0.764    2.7613   5.5284   1.6993
 XLI  N2    N  NH1   0  -0.649   -0.3970  -0.7455   1.1376
 XLI  CA2   C  CH1   0  -0.108   -1.5915  -1.5378   0.8944
 XLI  C3    C  CH1   0   0.033   -2.7981  -0.6358   0.5878
 XLI  O3    O  OH1   0  -0.660   -3.1518   0.1628   1.6967
 XLI  CB2   C  CH2   0  -0.401   -1.8133  -2.4629   2.0918
 XLI  CG2   C  CH1   0  -0.259   -3.0578  -3.3509   2.0319
 XLI  CD11  C  CH3   0  -0.662   -3.1246  -4.1750   0.7497
 XLI  CD21  C  CH3   0  -0.648   -3.0872  -4.2659   3.2529
 XLI  CM    C  CH2   0  -0.447   -2.5914   0.1912  -0.6777
 XLI  CA3   C  CH1   0  -0.363   -3.7619   1.1115  -1.0388
 XLI  CB3   C  CH3   0  -0.653   -3.4296   1.9423  -2.2733
 XLI  C4    C  C     0   0.554   -5.0214   0.2945  -1.2772
 XLI  O4    O  O     0  -0.506   -5.1940  -0.3340  -2.3148
 XLI  C11   C  CH2   0  -0.282   -7.1973  -0.3540  -0.3256
 XLI  N3    N  NH1   0  -0.624   -5.9066   0.2953  -0.2679
 XLI  C21   C  CH2   0  -0.420   -8.2934   0.5606  -0.8615
 XLI  C31   C  CH2   0  -0.426   -9.6461  -0.1336  -0.9440
 XLI  C41   C  CH3   0  -0.661  -10.7454   0.7883  -1.4524
 XLI  H1    H  HCH3  0   0.262    9.3793   0.0145   0.7051
 XLI  H2    H  HCH3  0   0.247    8.6721   1.4835   0.0174
 XLI  H3    H  HCH3  0   0.267    8.4447   1.0986   1.7235
 XLI  H     H  HNH1  0   0.403    6.6767   1.3219  -0.8181
 XLI  HA    H  HCH1  0   0.286    4.8158   0.5435  -1.6739
 XLI  HB2   H  HCH2  0   0.249    5.1729  -2.1660  -0.3389
 XLI  HB3   H  HCH2  0   0.225    4.0269  -1.7255  -1.5828
 XLI  HG    H  HCH1  0   0.226    7.0492  -1.7599  -1.9320
 XLI  HD11  H  HCH3  0   0.214    4.8961  -3.6710  -2.9482
 XLI  HD12  H  HCH3  0   0.227    6.6148  -3.7640  -3.3280
 XLI  HD13  H  HCH3  0   0.225    6.0627  -4.0216  -1.6731
 XLI  HD21  H  HCH3  0   0.231    6.5299  -1.4849  -4.3627
 XLI  HD22  H  HCH3  0   0.215    4.8296  -1.2463  -3.9693
 XLI  HD23  H  HCH3  0   0.228    6.0381  -0.0726  -3.4427
 XLI  H4    H  HNH1  0   0.399    2.6370   0.0939  -1.1043
 XLI  HA1   H  HCH1  0   0.286    1.9709   0.1558   1.7447
 XLI  HB21  H  HCH2  0   0.249    0.7424   2.0998  -0.2695
 XLI  HB31  H  HCH2  0   0.248    0.2561   1.8793   1.4058
 XLI  HG2   H  HCH2  0   0.264    2.5530   2.6178   2.1446
 XLI  HG3   H  HCH2  0   0.265    2.9576   2.9469   0.4558
 XLI  HE1   H  HCH3  0   0.261    3.2031   5.2203   2.6460
 XLI  HE2   H  HCH3  0   0.261    3.5171   5.4883   0.9165
 XLI  HE3   H  HCH3  0   0.274    2.4138   6.5553   1.7963
 XLI  H5    H  HNH1  0   0.405   -0.2517  -0.4104   2.0783
 XLI  HA2   H  HCH1  0   0.255   -1.4002  -2.1448   0.0069
 XLI  HB22  H  HCH2  0   0.232   -0.9291  -3.1035   2.1805
 XLI  HB32  H  HCH2  0   0.228   -1.8525  -1.8661   3.0086
 XLI  HG1   H  HCH1  0   0.223   -3.9467  -2.7128   2.0821
 XLI  HD14  H  HCH3  0   0.219   -2.2353  -4.8016   0.6445
 XLI  HD15  H  HCH3  0   0.233   -3.9947  -4.8331   0.7562
 XLI  HD16  H  HCH3  0   0.224   -3.1985  -3.5533  -0.1445
 XLI  HD24  H  HCH3  0   0.226   -3.0545  -3.6943   4.1821
 XLI  HD25  H  HCH3  0   0.228   -3.9938  -4.8727   3.2673
 XLI  HD26  H  HCH3  0   0.215   -2.2311  -4.9446   3.2489
 XLI  H51   H  HCH1  0   0.235   -3.6526  -1.3014   0.4302
 XLI  H52   H  HOH1  0   0.440   -2.4642   0.8236   1.8339
 XLI  HM2   H  HCH2  0   0.234   -1.7022   0.8215  -0.5761
 XLI  HM3   H  HCH2  0   0.237   -2.3940  -0.4862  -1.5132
 XLI  HA3   H  HCH1  0   0.247   -3.9296   1.7999  -0.2061
 XLI  HB1   H  HCH3  0   0.235   -4.2290   2.6465  -2.5074
 XLI  HB23  H  HCH3  0   0.231   -2.5202   2.5202  -2.1056
 XLI  HB33  H  HCH3  0   0.226   -3.2691   1.3114  -3.1469
 XLI  H11   H  HCH2  0   0.235   -7.1168  -1.2473  -0.9460
 XLI  H12   H  HCH2  0   0.244   -7.4519  -0.6903   0.6810
 XLI  HN2   H  HNH1  0   0.394   -5.6878   0.8347   0.5536
 XLI  H21   H  HCH2  0   0.217   -8.3701   1.4420  -0.2169
 XLI  H22   H  HCH2  0   0.221   -8.0042   0.9251  -1.8522
 XLI  H31   H  HCH2  0   0.216   -9.5676  -1.0065  -1.5991
 XLI  H32   H  HCH2  0   0.215   -9.9208  -0.5185   0.0430
 XLI  H41   H  HCH3  0   0.228  -11.7015   0.2692  -1.5229
 XLI  H42   H  HCH3  0   0.218  -10.8814   1.6430  -0.7875
 XLI  H43   H  HCH3  0   0.218  -10.5062   1.1788  -2.4432

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
 XLI  C     O     double  1.231  0.020  1.231
 XLI  C     CH3   single  1.511  0.020  1.511
 XLI  C     N     single  1.348  0.020  1.348
 XLI  CH3   H1    single  0.970  0.020  1.090
 XLI  CH3   H2    single  0.970  0.020  1.090
 XLI  CH3   H3    single  0.970  0.020  1.090
 XLI  N     CA    single  1.458  0.019  1.458
 XLI  N     H     single  0.860  0.020  0.860
 XLI  CA    C1    single  1.533  0.020  1.533
 XLI  CA    CB    single  1.521  0.033  1.521
 XLI  CA    HA    single  0.970  0.020  0.970
 XLI  C1    O1    double  1.218  0.020  1.218
 XLI  C1    N1    single  1.346  0.020  1.346
 XLI  CB    CG    single  1.529  0.020  1.529
 XLI  CB    HB2   single  0.970  0.020  1.090
 XLI  CB    HB3   single  0.970  0.020  1.090
 XLI  CG    CD1   single  1.526  0.020  1.526
 XLI  CG    CD2   single  1.525  0.020  1.525
 XLI  CG    HG    single  0.970  0.020  1.090
 XLI  CD1   HD11  single  0.970  0.020  1.090
 XLI  CD1   HD12  single  0.970  0.020  1.090
 XLI  CD1   HD13  single  0.970  0.020  1.090
 XLI  CD2   HD21  single  0.970  0.020  1.090
 XLI  CD2   HD22  single  0.970  0.020  1.090
 XLI  CD2   HD23  single  0.970  0.020  1.090
 XLI  N1    CA1   single  1.438  0.020  1.438
 XLI  N1    H4    single  0.860  0.020  1.020
 XLI  CA1   C2    single  1.530  0.020  1.530
 XLI  CA1   CB1   single  1.539  0.020  1.539
 XLI  CA1   HA1   single  0.970  0.020  1.090
 XLI  C2    O2    double  1.221  0.020  1.221
 XLI  C2    N2    single  1.342  0.020  1.342
 XLI  CB1   CG1   single  1.520  0.020  1.520
 XLI  CB1   HB21  single  0.970  0.020  1.090
 XLI  CB1   HB31  single  0.970  0.020  1.090
 XLI  CG1   SD    single  1.815  0.020  1.815
 XLI  CG1   HG2   single  0.970  0.020  1.090
 XLI  CG1   HG3   single  0.970  0.020  1.090
 XLI  SD    CE    single  1.806  0.020  1.806
 XLI  CE    HE1   single  0.970  0.020  1.090
 XLI  CE    HE2   single  0.970  0.020  1.090
 XLI  CE    HE3   single  0.970  0.020  1.090
 XLI  N2    CA2   single  1.454  0.020  1.454
 XLI  N2    H5    single  0.860  0.020  1.020
 XLI  CA2   C3    single  1.537  0.020  1.537
 XLI  CA2   CB2   single  1.529  0.020  1.529
 XLI  CA2   HA2   single  0.970  0.020  1.090
 XLI  C3    O3    single  1.412  0.020  1.412
 XLI  C3    CM    single  1.526  0.020  1.526
 XLI  CB2   CG2   single  1.530  0.020  1.530
 XLI  CB2   HB22  single  0.970  0.020  1.090
 XLI  CB2   HB32  single  0.970  0.020  1.090
 XLI  CG2   CD11  single  1.526  0.020  1.526
 XLI  CG2   CD21  single  1.526  0.020  1.526
 XLI  CG2   HG1   single  0.970  0.020  1.090
 XLI  CD11  HD14  single  0.970  0.020  1.090
 XLI  CD11  HD15  single  0.970  0.020  1.090
 XLI  CD11  HD16  single  0.970  0.020  1.090
 XLI  CD21  HD24  single  0.970  0.020  1.090
 XLI  CD21  HD25  single  0.970  0.020  1.090
 XLI  CD21  HD26  single  0.970  0.020  1.090
 XLI  CM    CA3   single  1.532  0.020  1.532
 XLI  CM    HM2   single  0.970  0.020  1.090
 XLI  CM    HM3   single  0.970  0.020  1.090
 XLI  CA3   CB3   single  1.525  0.020  1.525
 XLI  CA3   C4    single  1.520  0.020  1.520
 XLI  CA3   HA3   single  0.970  0.020  1.090
 XLI  CB3   HB1   single  0.970  0.020  1.090
 XLI  CB3   HB23  single  0.970  0.020  1.090
 XLI  CB3   HB33  single  0.970  0.020  1.090
 XLI  C4    O4    double  1.225  0.020  1.225
 XLI  C4    N3    single  1.343  0.020  1.343
 XLI  C11   N3    single  1.446  0.020  1.446
 XLI  C11   C21   single  1.525  0.020  1.525
 XLI  C11   H11   single  0.970  0.020  1.090
 XLI  C11   H12   single  0.970  0.020  1.090
 XLI  N3    HN2   single  0.860  0.020  1.020
 XLI  C21   C31   single  1.523  0.020  1.523
 XLI  C21   H21   single  0.970  0.020  1.090
 XLI  C21   H22   single  0.970  0.020  1.090
 XLI  C31   C41   single  1.522  0.020  1.522
 XLI  C31   H31   single  0.970  0.020  1.090
 XLI  C31   H32   single  0.970  0.020  1.090
 XLI  C41   H41   single  0.970  0.020  1.090
 XLI  C41   H42   single  0.970  0.020  1.090
 XLI  C41   H43   single  0.970  0.020  1.090
 XLI  C3    H51   single  0.970  0.020  1.090
 XLI  O3    H52   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
 XLI  N     C     CH3   114.49  3.000
 XLI  N     C     O     124.10  3.000
 XLI  CH3   C     O     121.40  3.000
 XLI  H3    CH3   H2    108.05  3.000
 XLI  H3    CH3   H1    107.39  3.000
 XLI  H2    CH3   H1    108.73  3.000
 XLI  H3    CH3   C     109.00  3.000
 XLI  H2    CH3   C     113.82  3.000
 XLI  H1    CH3   C     109.65  3.000
 XLI  H     N     CA    114.00  3.000
 XLI  H     N     C     117.22  3.000
 XLI  CA    N     C     111.00  2.800
 XLI  HA    CA    CB    109.00  3.000
 XLI  HA    CA    C1    106.81  3.000
 XLI  CB    CA    C1    110.64  3.000
 XLI  HA    CA    N     110.00  3.000
 XLI  CB    CA    N     110.40  1.500
 XLI  C1    CA    N     111.09  3.000
 XLI  N1    C1    O1    123.78  3.000
 XLI  N1    C1    CA    113.27  3.000
 XLI  O1    C1    CA    122.95  3.000
 XLI  HB3   CB    HB2   106.23  3.000
 XLI  HB3   CB    CG    108.41  3.000
 XLI  HB2   CB    CG    109.65  3.000
 XLI  HB3   CB    CA    107.65  3.000
 XLI  HB2   CB    CA    109.95  3.000
 XLI  CG    CB    CA    114.59  3.000
 XLI  HG    CG    CD2   108.18  3.000
 XLI  HG    CG    CD1   107.79  3.000
 XLI  CD2   CG    CD1   110.58  3.000
 XLI  HG    CG    CB    108.64  3.000
 XLI  CD2   CG    CB    112.21  3.000
 XLI  CD1   CG    CB    109.31  3.000
 XLI  HD13  CD1   HD12  107.81  3.000
 XLI  HD13  CD1   HD11  107.69  3.000
 XLI  HD12  CD1   HD11  107.64  3.000
 XLI  HD13  CD1   CG    111.38  3.000
 XLI  HD12  CD1   CG    111.18  3.000
 XLI  HD11  CD1   CG    110.96  3.000
 XLI  HD23  CD2   HD22  107.82  3.000
 XLI  HD23  CD2   HD21  107.13  3.000
 XLI  HD22  CD2   HD21  107.48  3.000
 XLI  HD23  CD2   CG    112.42  3.000
 XLI  HD22  CD2   CG    110.96  3.000
 XLI  HD21  CD2   CG    110.82  3.000
 XLI  H4    N1    CA1   116.37  3.000
 XLI  H4    N1    C1    118.97  3.000
 XLI  CA1   N1    C1    124.50  3.000
 XLI  HA1   CA1   CB1   108.61  3.000
 XLI  HA1   CA1   C2    109.81  3.000
 XLI  CB1   CA1   C2    108.44  3.000
 XLI  HA1   CA1   N1    108.28  3.000
 XLI  CB1   CA1   N1    113.03  3.000
 XLI  C2    CA1   N1    108.64  3.000
 XLI  N2    C2    O2    124.28  3.000
 XLI  N2    C2    CA1   114.20  3.000
 XLI  O2    C2    CA1   121.44  3.000
 XLI  HB31  CB1   HB21  107.02  3.000
 XLI  HB31  CB1   CG1   109.24  3.000
 XLI  HB21  CB1   CG1   109.81  3.000
 XLI  HB31  CB1   CA1   108.27  3.000
 XLI  HB21  CB1   CA1   109.56  3.000
 XLI  CG1   CB1   CA1   112.76  3.000
 XLI  HG3   CG1   HG2   108.20  3.000
 XLI  HG3   CG1   SD    108.65  3.000
 XLI  HG2   CG1   SD    109.44  3.000
 XLI  HG3   CG1   CB1   110.83  3.000
 XLI  HG2   CG1   CB1   110.58  3.000
 XLI  SD    CG1   CB1   109.11  3.000
 XLI  CE    SD    CG1    99.78  3.000
 XLI  HE3   CE    HE2   108.69  3.000
 XLI  HE3   CE    HE1   108.60  3.000
 XLI  HE2   CE    HE1   109.45  3.000
 XLI  HE3   CE    SD    107.58  3.000
 XLI  HE2   CE    SD    111.17  3.000
 XLI  HE1   CE    SD    111.27  3.000
 XLI  H5    N2    CA2   117.08  3.000
 XLI  H5    N2    C2    117.68  3.000
 XLI  CA2   N2    C2    124.94  3.000
 XLI  HA2   CA2   CB2   109.00  3.000
 XLI  HA2   CA2   C3    107.55  3.000
 XLI  CB2   CA2   C3    113.41  3.000
 XLI  HA2   CA2   N2    107.15  3.000
 XLI  CB2   CA2   N2    108.53  3.000
 XLI  C3    CA2   N2    111.01  3.000
 XLI  H51   C3    CM    108.42  3.000
 XLI  H51   C3    O3    105.15  3.000
 XLI  CM    C3    O3    112.26  3.000
 XLI  H51   C3    CA2   106.54  3.000
 XLI  CM    C3    CA2   112.15  3.000
 XLI  O3    C3    CA2   111.83  3.000
 XLI  H52   O3    C3    108.73  3.000
 XLI  HB32  CB2   HB22  106.25  3.000
 XLI  HB32  CB2   CG2   108.67  3.000
 XLI  HB22  CB2   CG2   108.68  3.000
 XLI  HB32  CB2   CA2   109.35  3.000
 XLI  HB22  CB2   CA2   107.46  3.000
 XLI  CG2   CB2   CA2   116.00  3.000
 XLI  HG1   CG2   CD21  107.28  3.000
 XLI  HG1   CG2   CD11  108.52  3.000
 XLI  CD21  CG2   CD11  110.35  3.000
 XLI  HG1   CG2   CB2   108.67  3.000
 XLI  CD21  CG2   CB2   109.41  3.000
 XLI  CD11  CG2   CB2   112.46  3.000
 XLI  HD16  CD11  HD15  107.12  3.000
 XLI  HD16  CD11  HD14  107.62  3.000
 XLI  HD15  CD11  HD14  107.68  3.000
 XLI  HD16  CD11  CG2   112.57  3.000
 XLI  HD15  CD11  CG2   110.84  3.000
 XLI  HD14  CD11  CG2   110.79  3.000
 XLI  HD26  CD21  HD25  107.80  3.000
 XLI  HD26  CD21  HD24  107.76  3.000
 XLI  HD25  CD21  HD24  107.75  3.000
 XLI  HD26  CD21  CG2   110.76  3.000
 XLI  HD25  CD21  CG2   111.10  3.000
 XLI  HD24  CD21  CG2   111.50  3.000
 XLI  HM3   CM    HM2   106.32  3.000
 XLI  HM3   CM    CA3   109.26  3.000
 XLI  HM2   CM    CA3   107.25  3.000
 XLI  HM3   CM    C3    108.80  3.000
 XLI  HM2   CM    C3    110.19  3.000
 XLI  CA3   CM    C3    114.68  3.000
 XLI  HA3   CA3   C4    109.31  3.000
 XLI  HA3   CA3   CB3   107.88  3.000
 XLI  C4    CA3   CB3   110.27  3.000
 XLI  HA3   CA3   CM    108.41  3.000
 XLI  C4    CA3   CM    110.31  3.000
 XLI  CB3   CA3   CM    110.59  3.000
 XLI  HB33  CB3   HB23  107.90  3.000
 XLI  HB33  CB3   HB1   108.04  3.000
 XLI  HB23  CB3   HB1   107.58  3.000
 XLI  HB33  CB3   CA3   111.46  3.000
 XLI  HB23  CB3   CA3   110.24  3.000
 XLI  HB1   CB3   CA3   111.46  3.000
 XLI  N3    C4    O4    122.96  3.000
 XLI  N3    C4    CA3   115.35  3.000
 XLI  O4    C4    CA3   121.68  3.000
 XLI  H12   C11   H11   106.83  3.000
 XLI  H12   C11   C21   109.96  3.000
 XLI  H11   C11   C21   110.15  3.000
 XLI  H12   C11   N3    108.05  3.000
 XLI  H11   C11   N3    108.94  3.000
 XLI  C21   C11   N3    112.73  3.000
 XLI  HN2   N3    C11   117.85  3.000
 XLI  HN2   N3    C4    118.06  3.000
 XLI  C11   N3    C4    123.94  3.000
 XLI  H22   C21   H21   106.46  3.000
 XLI  H22   C21   C31   109.73  3.000
 XLI  H21   C21   C31   109.68  3.000
 XLI  H22   C21   C11   109.14  3.000
 XLI  H21   C21   C11   109.05  3.000
 XLI  C31   C21   C11   112.59  3.000
 XLI  H32   C31   H31   106.10  3.000
 XLI  H32   C31   C41   109.45  3.000
 XLI  H31   C31   C41   109.57  3.000
 XLI  H32   C31   C21   109.54  3.000
 XLI  H31   C31   C21   109.42  3.000
 XLI  C41   C31   C21   112.55  3.000
 XLI  H43   C41   H42   107.47  3.000
 XLI  H43   C41   H41   107.68  3.000
 XLI  H42   C41   H41   107.63  3.000
 XLI  H43   C41   C31   111.20  3.000
 XLI  H42   C41   C31   111.15  3.000
 XLI  H41   C41   C31   111.51  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
 XLI  CONST_01  CA    N     C    O       0.00   0.0  0
 XLI  CONST_02  CA    N     C    CH3   180.00   0.0  0
 XLI  CONST_03  CA1   N1    C1   CA    180.00   0.0  0
 XLI  CONST_04  CA1   N1    C1   O1      0.00   0.0  0
 XLI  CONST_05  CA2   N2    C2   CA1   180.00   0.0  0
 XLI  CONST_06  CA2   N2    C2   O2      0.00   0.0  0
 XLI  CONST_07  C11   N3    C4   CA3   180.00   0.0  0
 XLI  CONST_08  C11   N3    C4   O4      0.00   0.0  0
 XLI  CONST_09  H     N     C    O     180.00   0.0  0
 XLI  CONST_10  H4    N1    C1   CA      0.00   0.0  0
 XLI  CONST_11  H5    N2    C2   CA1     0.00   0.0  0
 XLI  CONST_12  HN2   N3    C4   CA3     0.00   0.0  0
 XLI  Var_01    CD1   CG    CB   CA    177.95  30.0  3
 XLI  Var_02    SD    CG1   CB1  CA1  -175.07  30.0  3
 XLI  Var_03    CD11  CG2   CB2  CA2    53.64  30.0  3
 XLI  Var_04    C21   C11   N3   C4    -89.58  30.0  1
 XLI  Var_05    C41   C31   C21  C11   178.84  30.0  3
 XLI  Var_06    C31   C21   C11  N3    178.99  30.0  3
 XLI  Var_07    H1    CH3   C    O      46.00  30.0  3
 XLI  Var_08    HD11  CD1   CG   CB     61.97  30.0  3
 XLI  Var_09    HD21  CD2   CG   CB   -176.80  30.0  3
 XLI  Var_10    HE1   CE    SD   CG1   -61.20  30.0  3
 XLI  Var_11    HD14  CD11  CG2  CB2    57.76  30.0  3
 XLI  Var_12    HD24  CD21  CG2  CB2    56.57  30.0  3
 XLI  Var_13    H41   C41   C31  C21   178.90  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
 XLI  chir_01  CA   N   C1   CB   positiv
 XLI  chir_02  CA1  N1  C2   CB1  positiv
 XLI  chir_03  CA2  N2  C3   CB2  positiv
 XLI  chir_04  C3   O3  CA2  CM   positiv
 XLI  chir_05  CA3  CM  CB3  C4   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
 XLI  plan-1  C    0.020
 XLI  plan-1  O    0.020
 XLI  plan-1  CH3  0.020
 XLI  plan-1  N    0.020
 XLI  plan-1  CA   0.020
 XLI  plan-1  H    0.020
 XLI  plan-2  CA   0.020
 XLI  plan-2  C1   0.020
 XLI  plan-2  O1   0.020
 XLI  plan-2  N1   0.020
 XLI  plan-2  CA1  0.020
 XLI  plan-2  H4   0.020
 XLI  plan-3  CA1  0.020
 XLI  plan-3  C2   0.020
 XLI  plan-3  O2   0.020
 XLI  plan-3  N2   0.020
 XLI  plan-3  CA2  0.020
 XLI  plan-3  H5   0.020
 XLI  plan-4  CA3  0.020
 XLI  plan-4  C4   0.020
 XLI  plan-4  O4   0.020
 XLI  plan-4  C11  0.020
 XLI  plan-4  N3   0.020
 XLI  plan-4  HN2  0.020

