# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 26 04:03:00 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1[nH]nnn1)C(C)C)C(=O)NC[C@](O)(CCc2ccccc2)C(=O)Nc3cccc(c3)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
 038  038  '3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid'  peptide  97  52  .  2022-03-08  2022-03-08
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_038
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
 038  O1    O  O      0  -0.468   2.5400   3.9779  -1.5996
 038  N3    N  NH1    0  -0.645   4.4258   3.3437  -0.4936
 038  C4    C  C      0   0.555   4.5461  -0.1028   0.9438
 038  N7    N  N      0  -0.327   5.2982   6.0539  -0.6632
 038  C5    C  CH1    0  -0.277   4.9102   1.3734   0.8139
 038  N6    N  N      0  -0.132   5.3252   7.3524  -0.9470
 038  C6    C  CH2    0  -0.262   4.1267   1.9376  -0.3724
 038  N5    N  N      0  -0.056   4.2665   7.7054  -1.5713
 038  C7    C  C      0   0.549   3.6287   4.2160  -1.1021
 038  N4    N  NR15   0  -0.453   3.5290   6.6249  -1.7016
 038  C8    C  CR5    0   0.403   4.1661   5.6010  -1.1395
 038  N8    N  NH2    0  -0.782   6.3189   1.6309   0.6209
 038  N2    N  NH1    0  -0.628   3.6293  -0.3808   1.8826
 038  C3    C  CH1    0  -0.183   2.9776  -1.6621   1.9579
 038  C2    C  C      0   0.573   2.0853  -1.8451   0.7296
 038  O3    O  O      0  -0.468   1.6714  -0.8969   0.0848
 038  C9    C  CH1    0  -0.256   2.1917  -1.7614   3.2832
 038  C10   C  CH3    0  -0.673   0.9841  -0.8300   3.3380
 038  C11   C  CH3    0  -0.689   1.7759  -3.1910   3.6145
 038  N1    N  NH1    0  -0.642   1.7705  -3.1153   0.4266
 038  C1    C  CH1    0  -0.174   0.7595  -3.4252  -0.5562
 038  C19   C  C      0   0.560  -0.5968  -2.9009  -0.0745
 038  O4    O  O      0  -0.481  -0.9983  -3.1466   1.0518
 038  C12   C  CH2    0  -0.450   0.6924  -4.9411  -0.7415
 038  C13   C  CH1    0  -0.254  -0.3165  -5.4315  -1.7806
 038  C14   C  CH3    0  -0.657   0.0119  -4.9375  -3.1865
 038  C18   C  CH3    0  -0.650  -0.3653  -6.9562  -1.7544
 038  O5    O  OH1    0  -0.663  -2.1330   0.4201  -1.8657
 038  O6    O  O      0  -0.469  -4.6869  -0.2294   0.5450
 038  N9    N  NH1    0  -0.623  -1.3012  -2.2175  -0.9893
 038  C20   C  CT     0   0.088  -2.6166  -0.1399  -0.6641
 038  C21   C  CH2    0  -0.316  -2.6142  -1.6769  -0.7533
 038  C22   C  CH2    0  -0.442  -1.7060   0.3561   0.4637
 038  C23   C  CR6    0   0.147  -0.6754   2.2954   1.6697
 038  C24   C  CR16   0  -0.297   0.6080   2.6639   1.2748
 038  C25   C  CR16   0  -0.269   1.5642   3.0349   2.2114
 038  C26   C  CR16   0  -0.270   1.2530   3.0334   3.5652
 038  C27   C  CR16   0  -0.239  -0.0227   2.6635   3.9713
 038  C28   C  CR16   0  -0.300  -0.9758   2.2986   3.0300
 038  C29   C  C      0   0.517  -4.0590   0.3025  -0.3558
 038  C52   C  CH2    0  -0.525  -1.7019   1.8767   0.6526
 038  O8    O  O      0  -0.591  -6.2965   4.9505  -3.9843
 038  O7    O  OC    -1  -0.592  -8.3948   5.2951  -3.3161
 038  C34   C  CR6    0  -0.087  -7.1263   3.6502  -2.1953
 038  C33   C  CR16   0  -0.405  -5.9344   2.9488  -2.0891
 038  C30   C  CR6    0   0.400  -5.7572   1.9482  -1.1328
 038  C31   C  CR16   0  -0.325  -6.8003   1.6487  -0.2571
 038  C32   C  CR16   0  -0.235  -7.9923   2.3547  -0.3635
 038  C35   C  CR16   0  -0.309  -8.1642   3.3440  -1.3183
 038  N10   N  NH1    0  -0.738  -4.5136   1.3034  -1.1340
 038  HN3   H  HNH1   0   0.414   5.3466   3.6288  -0.1831
 038  H5    H  HCH1   0   0.268   4.5936   1.9060   1.7160
 038  H6    H  HCH2   0   0.273   3.0562   1.7909  -0.2267
 038  H6A   H  HCH2   0   0.267   4.4069   1.4051  -1.2872
 038  HN4   H  HNR5   0   0.457   2.6329   6.6514  -2.1712
 038  HN8   H  HNH2   0   0.368   6.8346   1.4149   1.4640
 038  HN8A  H  HNH2   0   0.353   6.6845   1.0280  -0.1073
 038  HN2   H  HNH1   0   0.393   3.1883   0.3921   2.3566
 038  H3    H  HCH1   0   0.283   3.7461  -2.4407   1.9649
 038  H9    H  HCH1   0   0.251   2.9102  -1.4475   4.0478
 038  H10   H  HCH3   0   0.238   0.1954  -1.1689   2.6660
 038  H10A  H  HCH3   0   0.232   0.5718  -0.8164   4.3474
 038  H10B  H  HCH3   0   0.239   1.2086   0.2044   3.0733
 038  H11   H  HCH3   0   0.233   2.6033  -3.8941   3.5009
 038  H11A  H  HCH3   0   0.243   1.4407  -3.2458   4.6507
 038  H11B  H  HCH3   0   0.232   0.9468  -3.5291   2.9923
 038  HN1   H  HNH1   0   0.406   2.1114  -3.8623   1.0110
 038  H1    H  HCH1   0   0.268   1.0310  -2.9480  -1.5018
 038  H12   H  HCH2   0   0.248   1.6908  -5.2926  -1.0226
 038  H12A  H  HCH2   0   0.241   0.4583  -5.3944   0.2274
 038  H13   H  HCH1   0   0.230  -1.3125  -5.0640  -1.5092
 038  H14   H  HCH3   0   0.233  -0.6828  -5.3587  -3.9146
 038  H14A  H  HCH3   0   0.223  -0.0474  -3.8522  -3.2811
 038  H14B  H  HCH3   0   0.220   1.0204  -5.2403  -3.4780
 038  H18   H  HCH3   0   0.228  -0.6301  -7.3304  -0.7641
 038  H18A  H  HCH3   0   0.230  -1.1025  -7.3362  -2.4632
 038  H18B  H  HCH3   0   0.216   0.6038  -7.3838  -2.0232
 038  HO5   H  HOH1   0   0.461  -2.5420  -0.0217  -2.6198
 038  HN9   H  HNH1   0   0.401  -0.8602  -2.0068  -1.8698
 038  H21   H  HCH2   0   0.274  -3.2778  -1.9903  -1.5662
 038  H21A  H  HCH2   0   0.270  -3.0066  -2.1076   0.1638
 038  H22   H  HCH2   0   0.241  -2.0053  -0.1274   1.3960
 038  H22A  H  HCH2   0   0.287  -0.6896   0.0191   0.2526
 038  H24   H  HCR6   0   0.237   0.8574   2.6800   0.2205
 038  H25   H  HCR6   0   0.250   2.5506   3.3440   1.8859
 038  H26   H  HCR6   0   0.254   1.9958   3.3256   4.2963
 038  H27   H  HCR6   0   0.251  -0.2768   2.6610   5.0237
 038  H28   H  HCR6   0   0.243  -1.9697   2.0138   3.3567
 038  H52   H  HCH2   0   0.249  -1.4884   2.3681  -0.2988
 038  H52A  H  HCH2   0   0.247  -2.6880   2.2228   0.9734
 038  H31   H  HCR6   0   0.276  -6.6976   0.8828   0.4934
 038  H32   H  HCR6   0   0.251  -8.7994   2.1180   0.3186
 038  H35   H  HCR6   0   0.243  -9.1009   3.8803  -1.3849
 038  HN10  H  HNH1   0   0.413  -3.8534   1.6479  -1.8172
 038  C36   C  C      0   0.403  -7.2865   4.7302  -3.2610
 038  O2    O  O      0  -0.486   5.0469  -0.9511   0.2215
 038  H33   H  HCR6   0   0.257  -5.1261   3.1850  -2.7715

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
 038  O1   C7    double    1.220  0.020  1.220
 038  O2   C4    double    1.221  0.020  1.221
 038  N3   C6    single    1.443  0.020  1.443
 038  N3   C7    single    1.329  0.020  1.329
 038  N3   HN3   single    0.860  0.020  1.020
 038  C4   C5    single    1.526  0.020  1.526
 038  N7   N6    aromatic  1.329  0.020  1.329
 038  N7   C8    aromatic  1.309  0.020  1.309
 038  C5   C6    single    1.530  0.020  1.530
 038  C5   N8    single    1.445  0.020  1.445
 038  C5   H5    single    0.970  0.020  1.090
 038  N6   N5    aromatic  1.279  0.020  1.279
 038  C6   H6    single    0.970  0.020  1.090
 038  C6   H6A   single    0.970  0.020  1.090
 038  N5   N4    aromatic  1.315  0.020  1.315
 038  C7   C8    single    1.486  0.020  1.486
 038  N4   C8    aromatic  1.331  0.020  1.331
 038  N4   HN4   single    0.860  0.020  1.020
 038  N8   HN8   single    0.890  0.020  1.040
 038  N8   HN8A  single    0.890  0.020  1.040
 038  N2   C3    single    1.439  0.020  1.439
 038  N2   HN2   single    0.890  0.020  1.040
 038  C3   C2    single    1.529  0.020  1.529
 038  C3   C9    single    1.544  0.020  1.544
 038  C3   H3    single    0.970  0.020  1.090
 038  C2   O3    double    1.219  0.020  1.219
 038  C9   C10   single    1.526  0.020  1.526
 038  C9   C11   single    1.525  0.020  1.525
 038  C9   H9    single    0.970  0.020  1.090
 038  C10  H10   single    0.970  0.020  1.090
 038  C10  H10A  single    0.970  0.020  1.090
 038  C10  H10B  single    0.970  0.020  1.090
 038  C11  H11   single    0.970  0.020  1.090
 038  C11  H11A  single    0.970  0.020  1.090
 038  C11  H11B  single    0.970  0.020  1.090
 038  N1   C1    single    1.444  0.020  1.444
 038  N1   HN1   single    0.860  0.020  1.020
 038  C1   C19   single    1.532  0.020  1.532
 038  C1   C12   single    1.529  0.020  1.529
 038  C1   H1    single    0.970  0.020  1.090
 038  C19  O4    double    1.221  0.020  1.221
 038  C12  C13   single    1.529  0.020  1.529
 038  C12  H12   single    0.970  0.020  1.090
 038  C12  H12A  single    0.970  0.020  1.090
 038  C13  C14   single    1.526  0.020  1.526
 038  C13  C18   single    1.526  0.020  1.526
 038  C13  H13   single    0.970  0.020  1.090
 038  C14  H14   single    0.970  0.020  1.090
 038  C14  H14A  single    0.970  0.020  1.090
 038  C14  H14B  single    0.970  0.020  1.090
 038  C18  H18   single    0.970  0.020  1.090
 038  C18  H18A  single    0.970  0.020  1.090
 038  C18  H18B  single    0.970  0.020  1.090
 038  O5   C20   single    1.411  0.020  1.411
 038  O5   HO5   single    0.850  0.020  0.980
 038  O6   C29   double    1.220  0.020  1.220
 038  N9   C21   single    1.439  0.020  1.439
 038  N9   HN9   single    0.860  0.020  1.020
 038  C20  C21   single    1.540  0.020  1.540
 038  C20  C22   single    1.532  0.020  1.532
 038  C20  C29   single    1.540  0.020  1.540
 038  C21  H21   single    0.970  0.020  1.090
 038  C21  H21A  single    0.970  0.020  1.090
 038  C22  C52   single    1.532  0.020  1.532
 038  C22  H22   single    0.970  0.020  1.090
 038  C22  H22A  single    0.970  0.020  1.090
 038  C23  C24   aromatic  1.392  0.020  1.392
 038  C23  C28   aromatic  1.393  0.020  1.393
 038  C23  C52   single    1.504  0.020  1.504
 038  C24  C25   aromatic  1.389  0.020  1.389
 038  C24  H24   single    0.930  0.020  1.080
 038  C25  C26   aromatic  1.389  0.020  1.389
 038  C25  H25   single    0.930  0.020  1.080
 038  C26  C27   aromatic  1.389  0.020  1.389
 038  C26  H26   single    0.930  0.020  1.080
 038  C27  C28   aromatic  1.388  0.020  1.388
 038  C27  H27   single    0.930  0.020  1.080
 038  C28  H28   single    0.930  0.020  1.080
 038  C52  H52   single    0.970  0.020  1.090
 038  C52  H52A  single    0.970  0.020  1.090
 038  C36  O8    deloc     1.246  0.020  1.246
 038  C36  O7    deloc     1.245  0.020  1.245
 038  C36  C34   single    1.526  0.020  1.526
 038  C34  C33   aromatic  1.387  0.020  1.387
 038  C34  C35   aromatic  1.393  0.020  1.393
 038  C33  C30   aromatic  1.395  0.020  1.395
 038  C33  H33   single    0.930  0.020  1.080
 038  C30  C31   aromatic  1.395  0.020  1.395
 038  C30  N10   single    1.401  0.020  1.401
 038  C31  C32   aromatic  1.389  0.020  1.389
 038  C31  H31   single    0.930  0.020  1.080
 038  C32  C35   aromatic  1.386  0.020  1.386
 038  C32  H32   single    0.930  0.020  1.080
 038  C35  H35   single    0.930  0.020  1.080
 038  N10  HN10  single    0.860  0.020  1.020
 038  C4   N2    single    1.341  0.020  1.341
 038  C2   N1    single    1.343  0.020  1.343
 038  C19  N9    single    1.342  0.020  1.342
 038  C29  N10   single    1.347  0.020  1.347

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
 038  HN3   N3   C7    120.06  3.000
 038  HN3   N3   C6    115.93  3.000
 038  C7    N3   C6    123.62  3.000
 038  N2    C4   C5    115.03  3.000
 038  N2    C4   O2    123.38  3.000
 038  C5    C4   O2    121.58  3.000
 038  C8    N7   N6    106.13  3.000
 038  H5    C5   N8    107.78  3.000
 038  H5    C5   C6    108.16  3.000
 038  N8    C5   C6    109.27  3.000
 038  H5    C5   C4    109.37  3.000
 038  N8    C5   C4    114.61  3.000
 038  C6    C5   C4    107.49  3.000
 038  N5    N6   N7    110.92  3.000
 038  H6A   C6   H6    107.31  3.000
 038  H6A   C6   C5    109.72  3.000
 038  H6    C6   C5    110.47  3.000
 038  H6A   C6   N3    110.54  3.000
 038  H6    C6   N3    110.24  3.000
 038  C5    C6   N3    108.57  3.000
 038  N4    N5   N6    106.61  3.000
 038  C8    C7   N3    113.97  3.000
 038  C8    C7   O1    119.62  3.000
 038  N3    C7   O1    126.41  3.000
 038  HN4   N4   C8    129.80  3.000
 038  HN4   N4   N5    121.41  3.000
 038  C8    N4   N5    108.79  3.000
 038  N4    C8   C7    123.69  3.000
 038  N4    C8   N7    107.55  3.000
 038  C7    C8   N7    128.76  3.000
 038  HN8A  N8   HN8   106.73  3.000
 038  HN8A  N8   C5    109.97  3.000
 038  HN8   N8   C5    110.34  3.000
 038  HN2   N2   C3    117.36  3.000
 038  HN2   N2   C4    117.99  3.000
 038  C3    N2   C4    122.04  3.000
 038  H3    C3   C9    107.84  3.000
 038  H3    C3   C2    109.26  3.000
 038  C9    C3   C2    112.63  3.000
 038  H3    C3   N2    108.41  3.000
 038  C9    C3   N2    109.43  3.000
 038  C2    C3   N2    109.19  3.000
 038  N1    C2   O3    122.45  3.000
 038  N1    C2   C3    115.54  3.000
 038  O3    C2   C3    122.00  3.000
 038  H9    C9   C11   107.21  3.000
 038  H9    C9   C10   108.61  3.000
 038  C11   C9   C10   110.40  3.000
 038  H9    C9   C3    104.29  3.000
 038  C11   C9   C3    112.67  3.000
 038  C10   C9   C3    113.23  3.000
 038  H10B  C10  H10A  106.89  3.000
 038  H10B  C10  H10   107.10  3.000
 038  H10A  C10  H10   107.51  3.000
 038  H10B  C10  C9    114.02  3.000
 038  H10A  C10  C9    109.88  3.000
 038  H10   C10  C9    111.15  3.000
 038  H11B  C11  H11A  107.03  3.000
 038  H11B  C11  H11   108.49  3.000
 038  H11A  C11  H11   107.43  3.000
 038  H11B  C11  C9    111.96  3.000
 038  H11A  C11  C9    109.71  3.000
 038  H11   C11  C9    111.99  3.000
 038  HN1   N1   C1    118.20  3.000
 038  HN1   N1   C2    119.39  3.000
 038  C1    N1   C2    121.38  3.000
 038  H1    C1   C12   109.80  3.000
 038  H1    C1   C19   110.03  3.000
 038  C12   C1   C19   109.80  3.000
 038  H1    C1   N1    108.73  3.000
 038  C12   C1   N1    109.03  3.000
 038  C19   C1   N1    109.42  3.000
 038  N9    C19  O4    123.98  3.000
 038  N9    C19  C1    115.14  3.000
 038  O4    C19  C1    120.83  3.000
 038  H12A  C12  H12   106.81  3.000
 038  H12A  C12  C13   109.12  3.000
 038  H12   C12  C13   108.92  3.000
 038  H12A  C12  C1    108.21  3.000
 038  H12   C12  C1    108.02  3.000
 038  C13   C12  C1    115.42  3.000
 038  H13   C13  C18   107.56  3.000
 038  H13   C13  C14   108.37  3.000
 038  C18   C13  C14   110.25  3.000
 038  H13   C13  C12   108.90  3.000
 038  C18   C13  C12   109.27  3.000
 038  C14   C13  C12   112.35  3.000
 038  H14B  C14  H14A  107.62  3.000
 038  H14B  C14  H14   107.62  3.000
 038  H14A  C14  H14   106.95  3.000
 038  H14B  C14  C13   110.78  3.000
 038  H14A  C14  C13   112.97  3.000
 038  H14   C14  C13   110.67  3.000
 038  H18B  C18  H18A  107.64  3.000
 038  H18B  C18  H18   107.71  3.000
 038  H18A  C18  H18   107.83  3.000
 038  H18B  C18  C13   111.00  3.000
 038  H18A  C18  C13   111.02  3.000
 038  H18   C18  C13   111.47  3.000
 038  HO5   O5   C20   109.78  3.000
 038  HN9   N9   C21   117.66  3.000
 038  HN9   N9   C19   118.21  3.000
 038  C21   N9   C19   123.95  3.000
 038  C29   C20  C22   108.44  3.000
 038  C29   C20  C21   107.45  3.000
 038  C22   C20  C21   111.40  3.000
 038  C29   C20  O5    112.18  3.000
 038  C22   C20  O5    107.14  3.000
 038  C21   C20  O5    110.26  3.000
 038  H21A  C21  H21   107.12  3.000
 038  H21A  C21  C20   110.26  3.000
 038  H21   C21  C20   109.13  3.000
 038  H21A  C21  N9    108.59  3.000
 038  H21   C21  N9    108.88  3.000
 038  C20   C21  N9    112.70  3.000
 038  H22A  C22  H22   106.48  3.000
 038  H22A  C22  C52   109.13  3.000
 038  H22   C22  C52   109.56  3.000
 038  H22A  C22  C20   108.13  3.000
 038  H22   C22  C20   108.80  3.000
 038  C52   C22  C20   114.43  3.000
 038  C52   C23  C28   120.91  3.000
 038  C52   C23  C24   120.72  3.000
 038  C28   C23  C24   118.36  3.000
 038  H24   C24  C25   119.58  3.000
 038  H24   C24  C23   119.47  3.000
 038  C25   C24  C23   120.93  3.000
 038  H25   C25  C26   119.80  3.000
 038  H25   C25  C24   120.02  3.000
 038  C26   C25  C24   120.17  3.000
 038  H26   C26  C27   120.32  3.000
 038  H26   C26  C25   120.28  3.000
 038  C27   C26  C25   119.41  3.000
 038  H27   C27  C28   119.82  3.000
 038  H27   C27  C26   120.02  3.000
 038  C28   C27  C26   120.15  3.000
 038  H28   C28  C27   119.61  3.000
 038  H28   C28  C23   119.42  3.000
 038  C27   C28  C23   120.97  3.000
 038  N10   C29  C20   114.46  3.000
 038  N10   C29  O6    125.23  3.000
 038  C20   C29  O6    120.30  3.000
 038  H52A  C52  H52   106.83  3.000
 038  H52A  C52  C23   109.21  3.000
 038  H52   C52  C23   109.30  3.000
 038  H52A  C52  C22   110.36  3.000
 038  H52   C52  C22   109.86  3.000
 038  C23   C52  C22   111.19  3.000
 038  C35   C34  C33   118.74  3.000
 038  C35   C34  C36   121.14  3.000
 038  C33   C34  C36   120.11  3.000
 038  H33   C33  C30   119.54  3.000
 038  H33   C33  C34   118.84  3.000
 038  C30   C33  C34   121.62  3.000
 038  N10   C30  C31   124.45  3.000
 038  N10   C30  C33   116.25  3.000
 038  C31   C30  C33   119.30  3.000
 038  H31   C31  C32   119.77  3.000
 038  H31   C31  C30   121.25  3.000
 038  C32   C31  C30   118.98  3.000
 038  H32   C32  C35   119.85  3.000
 038  H32   C32  C31   118.69  3.000
 038  C35   C32  C31   121.47  3.000
 038  H35   C35  C32   120.26  3.000
 038  H35   C35  C34   119.84  3.000
 038  C32   C35  C34   119.89  3.000
 038  HN10  N10  C30   115.06  3.000
 038  HN10  N10  C29   115.05  3.000
 038  C30   N10  C29   129.88  3.000
 038  C34   C36  O7    116.46  3.000
 038  C34   C36  O8    116.57  3.000
 038  O7    C36  O8    126.97  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 038  CONST_01  N4    N5   N6   N7      0.00   0.0  0
 038  CONST_02  N5    N4   C8   N7      0.00   0.0  0
 038  CONST_03  N4    C8   N7   N6      0.00   0.0  0
 038  CONST_04  C8    N4   N5   N6      0.00   0.0  0
 038  CONST_05  C8    N7   N6   N5      0.00   0.0  0
 038  CONST_06  C26   C25  C24  C23     0.00   0.0  0
 038  CONST_07  C26   C27  C28  C23     0.00   0.0  0
 038  CONST_08  C27   C28  C23  C24     0.00   0.0  0
 038  CONST_09  C27   C26  C25  C24     0.00   0.0  0
 038  CONST_10  C28   C23  C24  C25     0.00   0.0  0
 038  CONST_11  C28   C27  C26  C25     0.00   0.0  0
 038  CONST_12  C31   C30  C33  C34     0.00   0.0  0
 038  CONST_13  C31   C32  C35  C34     0.00   0.0  0
 038  CONST_14  C32   C35  C34  C33     0.00   0.0  0
 038  CONST_15  C32   C31  C30  C33     0.00   0.0  0
 038  CONST_16  C35   C34  C33  C30     0.00   0.0  0
 038  CONST_17  C35   C32  C31  C30     0.00   0.0  0
 038  CONST_18  C7    C8   N7   N6    180.00   0.0  0
 038  CONST_19  C7    C8   N4   N5    180.00   0.0  0
 038  CONST_20  C52   C23  C24  C25   180.00   0.0  0
 038  CONST_21  C52   C23  C28  C27   180.00   0.0  0
 038  CONST_22  C30   C33  C34  C36   180.00   0.0  0
 038  CONST_23  C32   C35  C34  C36   180.00   0.0  0
 038  CONST_24  N10   C30  C33  C34   180.00   0.0  0
 038  CONST_25  N10   C30  C31  C32   180.00   0.0  0
 038  CONST_26  HN4   N4   C8   N7    180.00   0.0  0
 038  CONST_27  H25   C25  C24  C23   180.00   0.0  0
 038  CONST_28  H27   C27  C28  C23   180.00   0.0  0
 038  CONST_29  H28   C28  C23  C24   180.00   0.0  0
 038  CONST_30  H26   C26  C25  C24   180.00   0.0  0
 038  CONST_31  H24   C24  C25  C26   180.00   0.0  0
 038  CONST_32  H32   C32  C35  C34   180.00   0.0  0
 038  CONST_33  H35   C35  C34  C33   180.00   0.0  0
 038  CONST_34  H31   C31  C30  C33   180.00   0.0  0
 038  CONST_35  H33   C33  C30  C31   180.00   0.0  0
 038  CONST_36  C33   C30  N10  C29   180.00   0.0  0
 038  CONST_37  C31   C30  N10  C29     0.00   0.0  0
 038  CONST_38  HN10  N10  C30  C33     0.00   0.0  0
 038  CONST_39  C8    C7   N3   C6    180.00   0.0  0
 038  CONST_40  C30   N10  C29  O6      0.00   0.0  0
 038  CONST_41  C30   N10  C29  C20   180.00   0.0  0
 038  CONST_42  HN3   N3   C7   C8      0.00   0.0  0
 038  CONST_43  C6    N3   C7   O1      0.00   0.0  0
 038  CONST_44  C3    N2   C4   O2      0.00   0.0  0
 038  CONST_45  C3    N2   C4   C5    180.00   0.0  0
 038  CONST_46  C1    N1   C2   C3    180.00   0.0  0
 038  CONST_47  C1    N1   C2   O3      0.00   0.0  0
 038  CONST_48  C21   N9   C19  C1    180.00   0.0  0
 038  CONST_49  C21   N9   C19  O4      0.00   0.0  0
 038  CONST_50  HN2   N2   C4   O2    180.00   0.0  0
 038  CONST_51  HN1   N1   C2   C3      0.00   0.0  0
 038  CONST_52  HN9   N9   C19  C1      0.00   0.0  0
 038  Var_01    N7    C8   C7   O1    179.76  30.0  2
 038  Var_02    C24   C23  C52  C22    93.26  30.0  2
 038  Var_03    C33   C34  C36  O8     -1.48  30.0  2
 038  Var_04    C23   C52  C22  C20  -173.72  30.0  3
 038  Var_05    C7    N3   C6   C5   -157.27  30.0  1
 038  Var_06    C14   C13  C12  C1     62.78  30.0  3
 038  Var_07    C20   C21  N9   C19   109.41  30.0  3
 038  Var_08    H10   C10  C9   C3     70.72  30.0  3
 038  Var_09    H11   C11  C9   C3     47.50  30.0  3
 038  Var_10    H14   C14  C13  C12   176.06  30.0  3
 038  Var_11    H18   C18  C13  C12    57.86  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
 038  chir_01  C5   C4   C6   N8   positiv
 038  chir_02  C3   N2   C2   C9   positiv
 038  chir_03  C1   N1   C12  C19  negativ
 038  chir_04  C20  C21  C22  C29  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
 038  plan-1  N7    0.020
 038  plan-1  N6    0.020
 038  plan-1  N5    0.020
 038  plan-1  C7    0.020
 038  plan-1  N4    0.020
 038  plan-1  C8    0.020
 038  plan-1  HN4   0.020
 038  plan-2  O8    0.020
 038  plan-2  O7    0.020
 038  plan-2  C34   0.020
 038  plan-2  C36   0.020
 038  plan-3  C23   0.020
 038  plan-3  C24   0.020
 038  plan-3  C25   0.020
 038  plan-3  C26   0.020
 038  plan-3  C27   0.020
 038  plan-3  C28   0.020
 038  plan-3  C52   0.020
 038  plan-3  H24   0.020
 038  plan-3  H25   0.020
 038  plan-3  H26   0.020
 038  plan-3  H27   0.020
 038  plan-3  H28   0.020
 038  plan-4  C34   0.020
 038  plan-4  C33   0.020
 038  plan-4  C30   0.020
 038  plan-4  C31   0.020
 038  plan-4  C32   0.020
 038  plan-4  C35   0.020
 038  plan-4  N10   0.020
 038  plan-4  H31   0.020
 038  plan-4  H32   0.020
 038  plan-4  H35   0.020
 038  plan-4  C36   0.020
 038  plan-4  H33   0.020
 038  plan-5  C4    0.020
 038  plan-5  C5    0.020
 038  plan-5  N2    0.020
 038  plan-5  C3    0.020
 038  plan-5  HN2   0.020
 038  plan-5  O2    0.020
 038  plan-6  O1    0.020
 038  plan-6  N3    0.020
 038  plan-6  C6    0.020
 038  plan-6  C7    0.020
 038  plan-6  C8    0.020
 038  plan-6  HN3   0.020
 038  plan-7  C3    0.020
 038  plan-7  C2    0.020
 038  plan-7  O3    0.020
 038  plan-7  N1    0.020
 038  plan-7  C1    0.020
 038  plan-7  HN1   0.020
 038  plan-8  C1    0.020
 038  plan-8  C19   0.020
 038  plan-8  O4    0.020
 038  plan-8  N9    0.020
 038  plan-8  C21   0.020
 038  plan-8  HN9   0.020
 038  plan-9  O6    0.020
 038  plan-9  C20   0.020
 038  plan-9  C29   0.020
 038  plan-9  C30   0.020
 038  plan-9  N10   0.020
 038  plan-9  HN10  0.020

