# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 02:56:55 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1NC(=O)[C@H](Cc2cn(CCCNC(=O)CC[C@@H](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
#
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
 5LH  5LH  '(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate'  peptide  79  40  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_5LH
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
 5LH  C26  C  C     0   0.756  -1.8470   1.6476  -2.0433
 5LH  O27  O  O     0  -0.508  -2.1221   2.3797  -2.9694
 5LH  O35  O  O2    0  -0.474  -2.4017   0.4537  -1.8307
 5LH  C1   C  CH2   0  -0.211  -3.3548  -0.0336  -2.7694
 5LH  C2   C  CR6   0   0.054  -3.5462  -1.4974  -2.4944
 5LH  C3   C  CR16  0  -0.269  -3.6894  -1.9718  -1.1908
 5LH  C4   C  CR16  0  -0.237  -3.8753  -3.3249  -0.9516
 5LH  C5   C  CR16  0  -0.275  -3.9285  -4.2236  -2.0117
 5LH  C6   C  CR16  0  -0.267  -3.7886  -3.7585  -3.3124
 5LH  C7   C  CR16  0  -0.302  -3.5936  -2.4013  -3.5498
 5LH  N16  N  NH1   0  -0.611   0.6269  -1.3791   2.7914
 5LH  C17  C  CH2   0  -0.300   0.8258  -0.0932   3.4182
 5LH  C18  C  CH2   0  -0.440  -0.3480   0.3535   4.2898
 5LH  C19  C  CH2   0  -0.331  -0.3718   1.8651   4.4873
 5LH  N20  N  NR5   0  -0.241  -0.7670   2.5473   3.2658
 5LH  C21  C  CR15  0  -0.084   0.0032   3.1102   2.3182
 5LH  C22  C  CR5   0   0.140  -0.8814   3.4753   1.3320
 5LH  C23  C  CH2   0  -0.511  -0.6493   4.0946  -0.0017
 5LH  C24  C  CH1   0  -0.226  -0.1248   3.0898  -1.0352
 5LH  N25  N  NH1   0  -0.698  -0.9232   1.8920  -1.0893
 5LH  C36  C  C     0   0.578   1.3523   2.7397  -0.7831
 5LH  O37  O  O     0  -0.478   2.0996   3.5241  -0.2251
 5LH  N38  N  N     0  -0.307  -2.1163   3.1112   1.7450
 5LH  N39  N  N     0  -0.103  -2.0353   2.5536   2.9038
 5LH  N11  N  NH1   0  -0.676   1.7105   1.5298  -1.2408
 5LH  C06  C  CH1   0  -0.157   2.9853   0.8505  -1.0601
 5LH  C05  C  C     0   0.510   2.8086  -0.6043  -1.5150
 5LH  O12  O  O     0  -0.479   3.6377  -1.1648  -2.2136
 5LH  C07  C  CH2   0  -0.441   3.4303   0.8574   0.4124
 5LH  C08  C  CH1   0  -0.248   4.6694   0.0215   0.7354
 5LH  C10  C  CH3   0  -0.659   5.9062   0.5140  -0.0104
 5LH  C09  C  CH3   0  -0.651   4.9058   0.0532   2.2427
 5LH  N04  N  NH1   0  -0.655   1.6993  -1.1814  -1.0294
 5LH  C03  C  CH1   0  -0.136   1.2838  -2.5559  -1.2250
 5LH  C13  C  CH2   0  -0.430   1.1547  -3.2980   0.1101
 5LH  C14  C  CH2   0  -0.581  -0.0167  -2.9112   1.0275
 5LH  C15  C  C     0   0.563   0.0694  -1.5073   1.5822
 5LH  O40  O  O     0  -0.514  -0.3137  -0.5297   0.9354
 5LH  C02  C  CH2   0  -0.164  -0.0057  -2.5430  -2.0429
 5LH  O01  O  OH1   0  -0.671  -0.4574  -3.8657  -2.2089
 5LH  H13  H  HCH2  0   0.254  -4.2968   0.5107  -2.6544
 5LH  H34  H  HCH2  0   0.251  -3.0084   0.1182  -3.7934
 5LH  H35  H  HCR6  0   0.257  -3.6441  -1.2857  -0.3549
 5LH  H36  H  HCR6  0   0.261  -3.9789  -3.6803   0.0652
 5LH  H37  H  HCR6  0   0.263  -4.0705  -5.2795  -1.8239
 5LH  H38  H  HCR6  0   0.265  -3.8203  -4.4505  -4.1436
 5LH  H39  H  HCR6  0   0.259  -3.4693  -2.0490  -4.5670
 5LH  H3   H  HCH2  0   0.243   0.9968   0.6355   2.6272
 5LH  H4   H  HCH2  0   0.253  -1.2918   0.0439   3.8377
 5LH  H5   H  HCH2  0   0.257  -0.2928  -0.1231   5.2696
 5LH  H6   H  HCH2  0   0.291  -1.0806   2.1426   5.2652
 5LH  H7   H  HCH2  0   0.276   0.6058   2.2485   4.7781
 5LH  H8   H  HCR5  0   0.309   1.0700   3.2177   2.4163
 5LH  H10  H  HCH2  0   0.269  -1.5973   4.4878  -0.3710
 5LH  H9   H  HCH2  0   0.269   0.0409   4.9343   0.0669
 5LH  H11  H  HCH1  0   0.314  -0.1627   3.5667  -2.0188
 5LH  H1   H  HNH1  0   0.409   0.8874  -2.2081   3.3009
 5LH  H12  H  HNH1  0   0.421  -0.8643   1.2422  -0.3145
 5LH  H14  H  HNH1  0   0.403   1.0288   1.0693  -1.8243
 5LH  H15  H  HCH1  0   0.280   3.7529   1.3024  -1.6932
 5LH  H16  H  HCH2  0   0.257   3.6156   1.8865   0.7220
 5LH  H17  H  HCH2  0   0.227   2.5901   0.4984   1.0137
 5LH  H18  H  HCH1  0   0.225   4.4876  -1.0217   0.4553
 5LH  H19  H  HCH3  0   0.230   5.8096   0.3984  -1.0898
 5LH  H20  H  HCH3  0   0.216   6.0884   1.5708   0.1999
 5LH  H21  H  HCH3  0   0.229   6.7924  -0.0430   0.2988
 5LH  H22  H  HCH3  0   0.226   4.0371  -0.3156   2.7923
 5LH  H23  H  HCH3  0   0.230   5.7592  -0.5680   2.5183
 5LH  H24  H  HCH3  0   0.217   5.1090   1.0704   2.5862
 5LH  H25  H  HNH1  0   0.413   1.0843  -0.6298  -0.4428
 5LH  H26  H  HCH1  0   0.264   2.0650  -3.0562  -1.7997
 5LH  H27  H  HCH2  0   0.258   1.0480  -4.3612  -0.1083
 5LH  H28  H  HCH2  0   0.245   2.0969  -3.1981   0.6552
 5LH  H29  H  HCH2  0   0.271  -0.9619  -3.0028   0.4892
 5LH  H30  H  HCH2  0   0.270  -0.0468  -3.6338   1.8450
 5LH  H31  H  HCH2  0   0.213  -0.7497  -1.9240  -1.5298
 5LH  H32  H  HCH2  0   0.212   0.2023  -2.0587  -3.0067
 5LH  H33  H  HOH1  0   0.461  -1.3639  -3.8373  -2.5309
 5LH  H2   H  HCH2  0   0.267   1.7373  -0.1384   4.0141

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
 5LH  O27  C26  double    1.212  0.020  1.212
 5LH  C26  O35  single    1.334  0.020  1.334
 5LH  C26  N25  single    1.350  0.020  1.350
 5LH  N25  C24  single    1.440  0.020  1.440
 5LH  O37  C36  double    1.219  0.020  1.219
 5LH  O40  C15  double    1.233  0.020  1.233
 5LH  C24  C36  single    1.539  0.020  1.539
 5LH  C24  C23  single    1.534  0.020  1.534
 5LH  C36  N11  single    1.342  0.020  1.342
 5LH  C10  C08  single    1.526  0.020  1.526
 5LH  N38  N39  aromatic  1.288  0.020  1.288
 5LH  N38  C22  aromatic  1.352  0.020  1.352
 5LH  N39  N20  aromatic  1.319  0.020  1.319
 5LH  C15  N16  single    1.338  0.020  1.338
 5LH  C15  C14  single    1.512  0.020  1.512
 5LH  N16  C17  single    1.444  0.020  1.444
 5LH  C18  C17  single    1.529  0.020  1.529
 5LH  C18  C19  single    1.525  0.020  1.525
 5LH  N11  C06  single    1.456  0.020  1.456
 5LH  C22  C23  single    1.489  0.020  1.489
 5LH  C22  C21  aromatic  1.374  0.020  1.374
 5LH  C06  C05  single    1.534  0.020  1.534
 5LH  C06  C07  single    1.538  0.020  1.538
 5LH  N20  C19  single    1.454  0.020  1.454
 5LH  N20  C21  aromatic  1.345  0.020  1.345
 5LH  C14  C13  single    1.537  0.020  1.537
 5LH  C08  C07  single    1.529  0.020  1.529
 5LH  C08  C09  single    1.526  0.020  1.526
 5LH  C13  C03  single    1.533  0.020  1.533
 5LH  N04  C05  single    1.341  0.020  1.341
 5LH  N04  C03  single    1.449  0.020  1.449
 5LH  C05  O12  double    1.220  0.020  1.220
 5LH  C03  C02  single    1.527  0.020  1.527
 5LH  C02  O01  single    1.408  0.020  1.408
 5LH  N16  H1   single    0.860  0.020  1.020
 5LH  C17  H2   single    0.970  0.020  1.090
 5LH  C17  H3   single    0.970  0.020  1.090
 5LH  C18  H4   single    0.970  0.020  1.090
 5LH  C18  H5   single    0.970  0.020  1.090
 5LH  C19  H6   single    0.970  0.020  1.090
 5LH  C19  H7   single    0.970  0.020  1.090
 5LH  C21  H8   single    0.930  0.020  1.080
 5LH  C23  H9   single    0.970  0.020  1.090
 5LH  C23  H10  single    0.970  0.020  1.090
 5LH  C24  H11  single    0.970  0.020  1.090
 5LH  N25  H12  single    0.860  0.020  1.020
 5LH  N11  H14  single    0.860  0.020  1.020
 5LH  C06  H15  single    0.970  0.020  1.090
 5LH  C07  H16  single    0.970  0.020  1.090
 5LH  C07  H17  single    0.970  0.020  1.090
 5LH  C08  H18  single    0.970  0.020  1.090
 5LH  C10  H19  single    0.970  0.020  1.090
 5LH  C10  H20  single    0.970  0.020  1.090
 5LH  C10  H21  single    0.970  0.020  1.090
 5LH  C09  H22  single    0.970  0.020  1.090
 5LH  C09  H23  single    0.970  0.020  1.090
 5LH  C09  H24  single    0.970  0.020  1.090
 5LH  N04  H25  single    0.860  0.020  1.020
 5LH  C03  H26  single    0.970  0.020  1.090
 5LH  C13  H27  single    0.970  0.020  1.090
 5LH  C13  H28  single    0.970  0.020  1.090
 5LH  C14  H29  single    0.970  0.020  1.090
 5LH  C14  H30  single    0.970  0.020  1.090
 5LH  C02  H31  single    0.970  0.020  1.090
 5LH  C02  H32  single    0.970  0.020  1.090
 5LH  O01  H33  single    0.850  0.020  0.980
 5LH  O35  C1   single    1.424  0.020  1.424
 5LH  C1   C2   single    1.502  0.020  1.502
 5LH  C2   C3   aromatic  1.395  0.020  1.395
 5LH  C3   C4   aromatic  1.387  0.020  1.387
 5LH  C4   C5   aromatic  1.391  0.020  1.391
 5LH  C5   C6   aromatic  1.388  0.020  1.388
 5LH  C6   C7   aromatic  1.392  0.020  1.392
 5LH  C7   C2   aromatic  1.390  0.020  1.390
 5LH  C1   H13  single    0.970  0.020  1.090
 5LH  C1   H34  single    0.970  0.020  1.090
 5LH  C3   H35  single    0.930  0.020  1.080
 5LH  C4   H36  single    0.930  0.020  1.080
 5LH  C5   H37  single    0.930  0.020  1.080
 5LH  C6   H38  single    0.930  0.020  1.080
 5LH  C7   H39  single    0.930  0.020  1.080

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
 5LH  N25  C26  O35  109.52  3.000
 5LH  N25  C26  O27  125.85  3.000
 5LH  O35  C26  O27  124.62  3.000
 5LH  C1   O35  C26  118.67  3.000
 5LH  H34  C1   H13  107.62  3.000
 5LH  H34  C1   C2   110.35  3.000
 5LH  H13  C1   C2   110.86  3.000
 5LH  H34  C1   O35  111.01  3.000
 5LH  H13  C1   O35  109.68  3.000
 5LH  C2   C1   O35  107.35  3.000
 5LH  C7   C2   C3   119.01  3.000
 5LH  C7   C2   C1   119.93  3.000
 5LH  C3   C2   C1   121.06  3.000
 5LH  H35  C3   C4   119.40  3.000
 5LH  H35  C3   C2   120.13  3.000
 5LH  C4   C3   C2   120.46  3.000
 5LH  H36  C4   C5   120.03  3.000
 5LH  H36  C4   C3   119.70  3.000
 5LH  C5   C4   C3   120.28  3.000
 5LH  H37  C5   C6   120.19  3.000
 5LH  H37  C5   C4   120.22  3.000
 5LH  C6   C5   C4   119.59  3.000
 5LH  H38  C6   C7   119.79  3.000
 5LH  H38  C6   C5   120.16  3.000
 5LH  C7   C6   C5   120.04  3.000
 5LH  H39  C7   C6   119.56  3.000
 5LH  H39  C7   C2   119.82  3.000
 5LH  C6   C7   C2   120.62  3.000
 5LH  H1   N16  C15  119.09  3.000
 5LH  H1   N16  C17  118.52  3.000
 5LH  C15  N16  C17  122.34  3.000
 5LH  H3   C17  H2   107.07  3.000
 5LH  H3   C17  C18  109.83  3.000
 5LH  H2   C17  C18  110.04  3.000
 5LH  H3   C17  N16  107.58  3.000
 5LH  H2   C17  N16  108.39  3.000
 5LH  C18  C17  N16  113.69  3.000
 5LH  H5   C18  H4   106.97  3.000
 5LH  H5   C18  C19  108.51  3.000
 5LH  H4   C18  C19  108.75  3.000
 5LH  H5   C18  C17  110.22  3.000
 5LH  H4   C18  C17  110.18  3.000
 5LH  C19  C18  C17  112.06  3.000
 5LH  H7   C19  H6   107.69  3.000
 5LH  H7   C19  N20  107.64  3.000
 5LH  H6   C19  N20  107.68  3.000
 5LH  H7   C19  C18  111.68  3.000
 5LH  H6   C19  C18  110.83  3.000
 5LH  N20  C19  C18  111.14  3.000
 5LH  N39  N20  C21  110.81  3.000
 5LH  C21  N20  C19  129.26  3.000
 5LH  N39  N20  C19  119.62  3.000
 5LH  H8   C21  C22  132.58  3.000
 5LH  H8   C21  N20  123.04  3.000
 5LH  C22  C21  N20  104.37  3.000
 5LH  N38  C22  C23  121.88  3.000
 5LH  C23  C22  C21  130.78  3.000
 5LH  N38  C22  C21  107.29  3.000
 5LH  H9   C23  H10  107.11  3.000
 5LH  H10  C23  C24  107.77  3.000
 5LH  H9   C23  C24  109.31  3.000
 5LH  H10  C23  C22  108.53  3.000
 5LH  H9   C23  C22  111.29  3.000
 5LH  C24  C23  C22  112.61  3.000
 5LH  H11  C24  C36  106.25  3.000
 5LH  H11  C24  N25  108.04  3.000
 5LH  C36  C24  N25  110.42  3.000
 5LH  H11  C24  C23  107.97  3.000
 5LH  C36  C24  C23  111.52  3.000
 5LH  N25  C24  C23  112.36  3.000
 5LH  H12  N25  C24  118.20  3.000
 5LH  H12  N25  C26  117.65  3.000
 5LH  C24  N25  C26  123.80  3.000
 5LH  N11  C36  O37  124.94  3.000
 5LH  N11  C36  C24  113.92  3.000
 5LH  O37  C36  C24  121.14  3.000
 5LH  N39  N38  C22  109.50  3.000
 5LH  N38  N39  N20  108.02  3.000
 5LH  H14  N11  C06  116.79  3.000
 5LH  H14  N11  C36  115.37  3.000
 5LH  C06  N11  C36  127.73  3.000
 5LH  H15  C06  C07  110.46  3.000
 5LH  H15  C06  C05  107.53  3.000
 5LH  C07  C06  C05  108.75  3.000
 5LH  H15  C06  N11  110.50  3.000
 5LH  C07  C06  N11  111.72  3.000
 5LH  C05  C06  N11  107.74  3.000
 5LH  N04  C05  O12  124.85  3.000
 5LH  O12  C05  C06  121.79  3.000
 5LH  N04  C05  C06  113.31  3.000
 5LH  H17  C07  H16  106.51  3.000
 5LH  H17  C07  C08  109.08  3.000
 5LH  H16  C07  C08  108.55  3.000
 5LH  H17  C07  C06  107.61  3.000
 5LH  H16  C07  C06  108.98  3.000
 5LH  C08  C07  C06  115.73  3.000
 5LH  H18  C08  C09  107.34  3.000
 5LH  H18  C08  C10  108.48  3.000
 5LH  C09  C08  C10  110.52  3.000
 5LH  H18  C08  C07  109.40  3.000
 5LH  C09  C08  C07  108.83  3.000
 5LH  C10  C08  C07  112.15  3.000
 5LH  H21  C10  H20  107.67  3.000
 5LH  H21  C10  H19  107.36  3.000
 5LH  H20  C10  H19  107.94  3.000
 5LH  H21  C10  C08  110.79  3.000
 5LH  H20  C10  C08  110.68  3.000
 5LH  H19  C10  C08  112.21  3.000
 5LH  H24  C09  H23  107.77  3.000
 5LH  H24  C09  H22  107.71  3.000
 5LH  H23  C09  H22  107.62  3.000
 5LH  H24  C09  C08  111.02  3.000
 5LH  H23  C09  C08  111.03  3.000
 5LH  H22  C09  C08  111.52  3.000
 5LH  H25  N04  C03  114.87  3.000
 5LH  H25  N04  C05  118.51  3.000
 5LH  C03  N04  C05  126.61  3.000
 5LH  H26  C03  C02  109.04  3.000
 5LH  H26  C03  C13  107.28  3.000
 5LH  C02  C03  C13  113.55  3.000
 5LH  H26  C03  N04  107.49  3.000
 5LH  C02  C03  N04  107.84  3.000
 5LH  C13  C03  N04  111.46  3.000
 5LH  H28  C13  H27  105.86  3.000
 5LH  H28  C13  C14  109.65  3.000
 5LH  H27  C13  C14  106.87  3.000
 5LH  H28  C13  C03  108.51  3.000
 5LH  H27  C13  C03  107.81  3.000
 5LH  C14  C13  C03  117.52  3.000
 5LH  H30  C14  H29  106.86  3.000
 5LH  H30  C14  C15  109.97  3.000
 5LH  H29  C14  C15  107.94  3.000
 5LH  H30  C14  C13  107.54  3.000
 5LH  H29  C14  C13  110.15  3.000
 5LH  C15  C14  C13  114.15  3.000
 5LH  O40  C15  C14  121.74  3.000
 5LH  C14  C15  N16  116.38  3.000
 5LH  O40  C15  N16  121.84  3.000
 5LH  H32  C02  H31  106.89  3.000
 5LH  H32  C02  O01  111.81  3.000
 5LH  H31  C02  O01  111.61  3.000
 5LH  H32  C02  C03  108.29  3.000
 5LH  H31  C02  C03  109.11  3.000
 5LH  O01  C02  C03  109.04  3.000
 5LH  H33  O01  C02  108.30  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
 5LH  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 5LH  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 5LH  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 5LH  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 5LH  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 5LH  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 5LH  CONST_07  C22  N38  N39  N20     0.00   0.0  0
 5LH  CONST_08  N38  C22  C21  N20     0.00   0.0  0
 5LH  CONST_09  N39  N38  C22  C21     0.00   0.0  0
 5LH  CONST_10  N38  N39  N20  C21     0.00   0.0  0
 5LH  CONST_11  N39  N20  C21  C22     0.00   0.0  0
 5LH  CONST_12  C14  C15  N16  C17   180.00   0.0  0
 5LH  CONST_13  C06  N11  C36  C24   180.00   0.0  0
 5LH  CONST_14  C03  N04  C05  C06   180.00   0.0  0
 5LH  CONST_15  C4   C3   C2   C1    180.00   0.0  0
 5LH  CONST_16  C6   C7   C2   C1    180.00   0.0  0
 5LH  CONST_17  O40  C15  N16  C17     0.00   0.0  0
 5LH  CONST_18  C06  N11  C36  O37     0.00   0.0  0
 5LH  CONST_19  C03  N04  C05  O12     0.00   0.0  0
 5LH  CONST_20  H36  C4   C3   C2    180.00   0.0  0
 5LH  CONST_21  H38  C6   C7   C2    180.00   0.0  0
 5LH  CONST_22  H39  C7   C2   C3    180.00   0.0  0
 5LH  CONST_23  H37  C5   C4   C3    180.00   0.0  0
 5LH  CONST_24  H35  C3   C4   C5    180.00   0.0  0
 5LH  CONST_25  H8   C21  N20  C19     0.00   0.0  0
 5LH  CONST_26  H14  N11  C36  C24     0.00   0.0  0
 5LH  CONST_27  H25  N04  C05  C06     0.00   0.0  0
 5LH  CONST_28  H1   N16  C15  C14     0.00   0.0  0
 5LH  Var_01    C13  C14  C15  N16   -94.50  30.0  1
 5LH  Var_02    C19  C18  C17  N16  -157.82  30.0  1
 5LH  Var_03    N20  C19  C18  C17    71.90  30.0  1
 5LH  Var_04    C15  N16  C17  C18    90.62  30.0  1
 5LH  Var_05    N39  N20  C19  C18    76.15  30.0  1
 5LH  Var_06    C24  C23  C22  C21    76.62  30.0  1
 5LH  Var_07    C15  C14  C13  C03   -66.41  30.0  1
 5LH  Var_08    C3   C2   C1   O35    44.33  30.0  2
 5LH  Var_09    C2   C1   O35  C26   165.80  30.0  3
 5LH  Var_10    C24  N25  C26  O27     0.45  30.0  2
 5LH  Var_11    C10  C08  C07  C06    61.69  30.0  1
 5LH  Var_12    N25  C26  O35  C1   -176.58  30.0  1
 5LH  Var_13    H19  C10  C08  C07   -64.76  30.0  3
 5LH  Var_14    H22  C09  C08  C07    57.58  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
 5LH  chir_01  C24  N25  C36  C23  positiv
 5LH  chir_02  C06  N11  C05  C07  positiv
 5LH  chir_03  C03  N04  C13  C02  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
 5LH  plan-1  C19  0.020
 5LH  plan-1  N20  0.020
 5LH  plan-1  C21  0.020
 5LH  plan-1  C22  0.020
 5LH  plan-1  C23  0.020
 5LH  plan-1  N38  0.020
 5LH  plan-1  N39  0.020
 5LH  plan-1  H8   0.020
 5LH  plan-2  C1   0.020
 5LH  plan-2  C2   0.020
 5LH  plan-2  C3   0.020
 5LH  plan-2  C4   0.020
 5LH  plan-2  C5   0.020
 5LH  plan-2  C6   0.020
 5LH  plan-2  C7   0.020
 5LH  plan-2  H35  0.020
 5LH  plan-2  H36  0.020
 5LH  plan-2  H37  0.020
 5LH  plan-2  H38  0.020
 5LH  plan-2  H39  0.020
 5LH  plan-3  C24  0.020
 5LH  plan-3  C36  0.020
 5LH  plan-3  O37  0.020
 5LH  plan-3  N11  0.020
 5LH  plan-3  C06  0.020
 5LH  plan-3  H14  0.020
 5LH  plan-4  C06  0.020
 5LH  plan-4  C05  0.020
 5LH  plan-4  O12  0.020
 5LH  plan-4  N04  0.020
 5LH  plan-4  C03  0.020
 5LH  plan-4  H25  0.020
 5LH  plan-5  N16  0.020
 5LH  plan-5  C17  0.020
 5LH  plan-5  C14  0.020
 5LH  plan-5  C15  0.020
 5LH  plan-5  O40  0.020
 5LH  plan-5  H1   0.020
 5LH  plan-6  C26  0.020
 5LH  plan-6  O27  0.020
 5LH  plan-6  O35  0.020
 5LH  plan-6  N25  0.020

