# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 19:26:20 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: (1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O
#
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
 NMY  NMY  '(1R,2R,3S,4R,6S)-4,6-diamino-2-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside'  ligand  88  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NMY
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
 NMY  C1    C  CH1   0   0.258  -2.2794  -0.8906   1.1909
 NMY  O1    O  O2    0  -0.500  -2.1921   0.1997   0.3254
 NMY  C2    C  CH1   0  -0.115  -0.9284  -1.5948   1.3268
 NMY  N2    N  NH2   0  -0.818   0.1142  -0.6840   1.7434
 NMY  C3    C  CH1   0  -0.008  -0.5665  -2.2598   0.0007
 NMY  O3    O  OH1   0  -0.703   0.6220  -3.0144   0.0770
 NMY  C4    C  CH1   0   0.056  -1.6823  -3.1952  -0.4455
 NMY  O4    O  OH1   0  -0.678  -1.4284  -3.7324  -1.7217
 NMY  C5    C  CH1   0   0.011  -2.9919  -2.4094  -0.5013
 NMY  O5    O  O2    0  -0.499  -3.2378  -1.8158   0.7613
 NMY  C6    C  CH2   0  -0.302  -4.2012  -3.2640  -0.8350
 NMY  C7    C  CH1   0  -0.137  -3.9995   4.0253   0.0748
 NMY  N7    N  NH2   0  -0.808  -4.4343   5.3748   0.4026
 NMY  C12   C  CH1   0   0.082  -2.5296   3.9033   0.4690
 NMY  C11   C  CH1   0   0.014  -1.9719   2.5478   0.0520
 NMY  O11   O  O2    0  -0.511  -0.6299   2.3833   0.4509
 NMY  C10   C  CH1   0   0.066  -2.7864   1.4221   0.7093
 NMY  C9    C  CH1   0  -0.092  -4.2648   1.5262   0.3070
 NMY  N9    N  NH2   0  -0.835  -5.0678   0.5116   0.9697
 NMY  C8    C  CH2   0  -0.469  -4.7989   2.8991   0.7063
 NMY  C13   C  CH1   0   0.273   0.3936   2.9183  -0.3466
 NMY  C14   C  CH1   0  -0.062   1.6830   2.1858   0.0312
 NMY  C15   C  CH1   0  -0.063   1.5029   0.9118  -0.7908
 NMY  C16   C  CH1   0   0.019   0.8452   1.4359  -2.0715
 NMY  O16   O  O2    0  -0.506   0.2215   2.6635  -1.7095
 NMY  C17   C  CH2   0  -0.173  -0.1524   0.4716  -2.6686
 NMY  C21   C  CH1   0  -0.025   5.3166  -2.1817   0.8658
 NMY  C20   C  CH1   0  -0.005   5.9185  -0.9586   0.1511
 NMY  C19   C  CH1   0  -0.175   4.9119  -0.4126  -0.8648
 NMY  C18   C  CH1   0   0.353   3.5664  -0.1692  -0.1782
 NMY  O18   O  O2    0  -0.517   2.6804   0.2282  -1.1581
 NMY  C22   C  CH1   0   0.040   3.9616  -1.8099   1.4647
 NMY  O22   O  O2    0  -0.515   3.0929  -1.3477   0.4379
 NMY  C23   C  CH2   0  -0.303   3.3100  -2.9733   2.1909
 NMY  N6    N  NH2   0  -0.787  -5.3925  -2.4364  -0.9493
 NMY  O14   O  OH1   0  -0.671   2.8129   2.8777  -0.4342
 NMY  O20   O  OH1   0  -0.667   6.2178   0.0802   1.0528
 NMY  O21   O  OH1   0  -0.695   5.2253  -3.2799  -0.0056
 NMY  O17   O  OH1   0  -0.674  -0.6038   0.9889  -3.8990
 NMY  O12   O  OH1   0  -0.681  -1.7940   4.9407  -0.1298
 NMY  N19   N  NH2   0  -0.786   2.2184  -2.5231   3.0400
 NMY  N23   N  NH2   0  -0.822   4.7649  -1.4059  -1.9259
 NMY  H1    H  HCH1  0   0.228  -2.6173  -0.5590   2.1809
 NMY  H2    H  HCH1  0   0.200  -1.1004  -2.3984   2.0635
 NMY  HN21  H  HNH2  0   0.330  -0.2378  -0.0230   2.4232
 NMY  HN22  H  HNH2  0   0.385   0.8665  -1.2109   2.1884
 NMY  H3    H  HCH1  0   0.208  -0.4588  -1.4787  -0.7626
 NMY  HO3   H  HOH1  0   0.467   1.3691  -2.4051   0.1641
 NMY  H4    H  HCH1  0   0.193  -1.7898  -3.9977   0.3037
 NMY  HO4   H  HOH1  0   0.449  -0.5299  -4.0797  -1.7166
 NMY  H5    H  HCH1  0   0.214  -2.8920  -1.6325  -1.2747
 NMY  H61   H  HCH2  0   0.211  -3.9780  -3.8398  -1.7408
 NMY  H62   H  HCH2  0   0.220  -4.3533  -3.9908  -0.0317
 NMY  H71   H  HNH2  0   0.360  -5.2934   5.5989  -0.0820
 NMY  H72   H  HNH2  0   0.348  -4.6361   5.4465   1.3936
 NMY  H12   H  HCH1  0   0.183  -2.4649   3.9724   1.5703
 NMY  H11   H  HCH1  0   0.222  -2.0643   2.4511  -1.0383
 NMY  H10   H  HCH1  0   0.207  -2.7267   1.5316   1.8039
 NMY  H9    H  HCH1  0   0.198  -4.3122   1.4496  -0.7927
 NMY  H91   H  HNH2  0   0.338  -6.0445   0.7079   0.7856
 NMY  H92   H  HNH2  0   0.371  -4.8987  -0.4052   0.5703
 NMY  H81   H  HCH2  0   0.223  -4.7703   2.9911   1.7988
 NMY  H82   H  HCH2  0   0.244  -5.8491   2.9803   0.4111
 NMY  H13   H  HCH1  0   0.227   0.4675   4.0025  -0.2181
 NMY  H14   H  HCH1  0   0.245   1.7318   1.9876   1.1076
 NMY  H15   H  HCH1  0   0.321   0.8236   0.2692  -0.2213
 NMY  H16   H  HCH1  0   0.226   1.6219   1.6504  -2.8170
 NMY  H171  H  HCH2  0   0.195   0.3471  -0.4997  -2.7961
 NMY  H172  H  HCH2  0   0.216  -0.9757   0.3268  -1.9601
 NMY  H21   H  HCH1  0   0.234   5.9812  -2.4681   1.6922
 NMY  H20   H  HCH1  0   0.233   6.8219  -1.2812  -0.3879
 NMY  H19   H  HCH1  0   0.247   5.2673   0.5583  -1.2364
 NMY  H18   H  HCH1  0   0.210   3.6977   0.6062   0.5905
 NMY  H22   H  HCH1  0   0.208   4.1252  -1.0040   2.1974
 NMY  H231  H  HCH2  0   0.231   2.9175  -3.6864   1.4653
 NMY  H232  H  HCH2  0   0.215   4.0946  -3.5011   2.7496
 NMY  HN61  H  HNH2  0   0.340  -5.3272  -1.8695  -1.7859
 NMY  HN62  H  HNH2  0   0.352  -6.2021  -3.0288  -1.0814
 NMY  HO41  H  HOH1  0   0.457   2.9745   3.6231   0.1518
 NMY  HO22  H  HOH1  0   0.455   6.8352  -0.2563   1.7100
 NMY  HO21  H  HOH1  0   0.445   4.8909  -2.9105  -0.8524
 NMY  H17   H  HOH1  0   0.455  -1.2914   0.4078  -4.2356
 NMY  HO12  H  HOH1  0   0.441  -2.3842   5.7099  -0.0817
 NMY  H191  H  HNH2  0   0.358   1.6795  -3.3179   3.3569
 NMY  H192  H  HNH2  0   0.348   2.5899  -2.0847   3.8734
 NMY  HN31  H  HNH2  0   0.369   3.9918  -1.1647  -2.5332
 NMY  HN32  H  HNH2  0   0.370   5.5938  -1.3997  -2.5075
 NMY  H7    H  HCH1  0   0.234  -4.0594   3.9299  -1.0160

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
 NMY  C1   O5    single  1.400  0.020  1.400
 NMY  C1   O1    single  1.395  0.020  1.395
 NMY  C1   C2    single  1.530  0.020  1.530
 NMY  C1   H1    single  0.970  0.020  1.090
 NMY  O1   C10   single  1.412  0.020  1.412
 NMY  C2   N2    single  1.446  0.020  1.446
 NMY  C2   C3    single  1.527  0.020  1.527
 NMY  C2   H2    single  0.970  0.020  1.090
 NMY  N2   HN21  single  0.890  0.020  1.040
 NMY  N2   HN22  single  0.890  0.020  1.040
 NMY  C3   C4    single  1.523  0.020  1.523
 NMY  C3   O3    single  1.410  0.020  1.410
 NMY  C3   H3    single  0.970  0.020  1.090
 NMY  O3   HO3   single  0.850  0.020  0.980
 NMY  C4   C5    single  1.528  0.020  1.528
 NMY  C4   O4    single  1.408  0.020  1.408
 NMY  C4   H4    single  0.970  0.020  1.090
 NMY  O4   HO4   single  0.850  0.020  0.980
 NMY  C5   O5    single  1.417  0.020  1.417
 NMY  C5   C6    single  1.518  0.020  1.518
 NMY  C5   H5    single  0.970  0.020  1.090
 NMY  C6   N6    single  1.455  0.020  1.455
 NMY  C6   H61   single  0.970  0.020  1.090
 NMY  C6   H62   single  0.970  0.020  1.090
 NMY  C7   N7    single  1.455  0.020  1.455
 NMY  C7   C12   single  1.527  0.020  1.527
 NMY  C7   C8    single  1.519  0.020  1.519
 NMY  C7   H7    single  0.970  0.020  1.090
 NMY  N7   H71   single  0.890  0.020  1.040
 NMY  N7   H72   single  0.890  0.020  1.040
 NMY  C12  O12   single  1.406  0.020  1.406
 NMY  C12  C11   single  1.524  0.020  1.524
 NMY  C12  H12   single  0.970  0.020  1.090
 NMY  C11  O11   single  1.410  0.020  1.410
 NMY  C11  C10   single  1.537  0.020  1.537
 NMY  C11  H11   single  0.970  0.020  1.090
 NMY  O11  C13   single  1.404  0.020  1.404
 NMY  C10  C9    single  1.536  0.020  1.536
 NMY  C10  H10   single  0.970  0.020  1.090
 NMY  C9   C8    single  1.526  0.020  1.526
 NMY  C9   N9    single  1.454  0.020  1.454
 NMY  C9   H9    single  0.970  0.020  1.090
 NMY  N9   H91   single  0.890  0.020  1.040
 NMY  N9   H92   single  0.890  0.020  1.040
 NMY  C8   H81   single  0.970  0.020  1.090
 NMY  C8   H82   single  0.970  0.020  1.090
 NMY  C13  C14   single  1.530  0.020  1.530
 NMY  C13  O16   single  1.397  0.020  1.397
 NMY  C13  H13   single  0.970  0.020  1.090
 NMY  C14  O14   single  1.404  0.020  1.404
 NMY  C14  C15   single  1.527  0.020  1.527
 NMY  C14  H14   single  0.970  0.020  1.090
 NMY  C15  O18   single  1.410  0.020  1.410
 NMY  C15  C16   single  1.532  0.020  1.532
 NMY  C15  H15   single  0.970  0.020  1.090
 NMY  C16  O16   single  1.424  0.020  1.424
 NMY  C16  C17   single  1.511  0.020  1.511
 NMY  C16  H16   single  0.970  0.020  1.090
 NMY  C17  O17   single  1.409  0.020  1.409
 NMY  C17  H171  single  0.970  0.020  1.090
 NMY  C17  H172  single  0.970  0.020  1.090
 NMY  C21  C20   single  1.539  0.020  1.539
 NMY  C21  C22   single  1.527  0.020  1.527
 NMY  C21  O21   single  1.405  0.020  1.405
 NMY  C21  H21   single  0.970  0.020  1.090
 NMY  C20  C19   single  1.531  0.020  1.531
 NMY  C20  O20   single  1.408  0.020  1.408
 NMY  C20  H20   single  0.970  0.020  1.090
 NMY  C19  N23   single  1.461  0.020  1.461
 NMY  C19  C18   single  1.530  0.020  1.530
 NMY  C19  H19   single  0.970  0.020  1.090
 NMY  C18  O22   single  1.412  0.020  1.412
 NMY  C18  O18   single  1.380  0.020  1.380
 NMY  C18  H18   single  0.970  0.020  1.090
 NMY  C22  O22   single  1.422  0.020  1.422
 NMY  C22  C23   single  1.518  0.020  1.518
 NMY  C22  H22   single  0.970  0.020  1.090
 NMY  C23  N19   single  1.454  0.020  1.454
 NMY  C23  H231  single  0.970  0.020  1.090
 NMY  C23  H232  single  0.970  0.020  1.090
 NMY  N6   HN61  single  0.890  0.020  1.040
 NMY  N6   HN62  single  0.890  0.020  1.040
 NMY  O14  HO41  single  0.850  0.020  0.980
 NMY  O20  HO22  single  0.850  0.020  0.980
 NMY  O21  HO21  single  0.850  0.020  0.980
 NMY  O17  H17   single  0.850  0.020  0.980
 NMY  O12  HO12  single  0.850  0.020  0.980
 NMY  N19  H191  single  0.890  0.020  1.040
 NMY  N19  H192  single  0.890  0.020  1.040
 NMY  N23  HN31  single  0.890  0.020  1.040
 NMY  N23  HN32  single  0.890  0.020  1.040

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 NMY  H1    C1   O5    105.41  3.000
 NMY  H1    C1   C2    109.32  3.000
 NMY  O5    C1   C2    109.13  3.000
 NMY  H1    C1   O1    110.06  3.000
 NMY  C2    C1   O1    111.08  3.000
 NMY  O5    C1   O1    111.66  3.000
 NMY  C10   O1   C1    118.79  3.000
 NMY  H2    C2   C3    107.43  3.000
 NMY  H2    C2   N2    112.26  3.000
 NMY  C3    C2   N2    110.71  3.000
 NMY  H2    C2   C1    104.88  3.000
 NMY  C3    C2   C1    109.43  3.000
 NMY  N2    C2   C1    111.87  3.000
 NMY  HN22  N2   HN21  107.51  3.000
 NMY  HN22  N2   C2    109.39  3.000
 NMY  HN21  N2   C2    110.76  3.000
 NMY  H3    C3   C4    107.78  3.000
 NMY  H3    C3   O3    109.63  3.000
 NMY  C4    C3   O3    107.74  3.000
 NMY  H3    C3   C2    108.50  3.000
 NMY  O3    C3   C2    112.70  3.000
 NMY  C4    C3   C2    110.38  3.000
 NMY  HO3   O3   C3    108.58  3.000
 NMY  H4    C4   C5    108.38  3.000
 NMY  H4    C4   O4    110.84  3.000
 NMY  C5    C4   O4    108.53  3.000
 NMY  H4    C4   C3    108.61  3.000
 NMY  O4    C4   C3    111.58  3.000
 NMY  C5    C4   C3    108.83  3.000
 NMY  HO4   O4   C4    107.52  3.000
 NMY  H5    C5   C6    108.37  3.000
 NMY  H5    C5   O5    110.25  3.000
 NMY  C6    C5   O5    107.07  3.000
 NMY  H5    C5   C4    108.11  3.000
 NMY  C6    C5   C4    113.66  3.000
 NMY  O5    C5   C4    109.37  3.000
 NMY  C5    O5   C1    115.57  3.000
 NMY  H62   C6   H61   106.62  3.000
 NMY  H62   C6   N6    108.77  3.000
 NMY  H61   C6   N6    113.61  3.000
 NMY  H62   C6   C5    108.87  3.000
 NMY  H61   C6   C5    108.37  3.000
 NMY  N6    C6   C5    110.45  3.000
 NMY  H7    C7   C8    108.69  3.000
 NMY  H7    C7   C12   107.60  3.000
 NMY  C8    C7   C12   109.89  3.000
 NMY  H7    C7   N7    106.76  3.000
 NMY  C8    C7   N7    115.90  3.000
 NMY  C12   C7   N7    107.67  3.000
 NMY  H72   N7   H71   106.47  3.000
 NMY  H72   N7   C7    110.19  3.000
 NMY  H71   N7   C7    110.56  3.000
 NMY  H12   C12  O12   110.34  3.000
 NMY  H12   C12  C11   107.87  3.000
 NMY  O12   C12  C11   110.39  3.000
 NMY  H12   C12  C7    107.98  3.000
 NMY  C11   C12  C7    110.65  3.000
 NMY  O12   C12  C7    109.57  3.000
 NMY  H11   C11  C10   108.38  3.000
 NMY  H11   C11  O11   110.53  3.000
 NMY  C10   C11  O11   107.34  3.000
 NMY  H11   C11  C12   108.61  3.000
 NMY  C10   C11  C12   109.91  3.000
 NMY  O11   C11  C12   112.01  3.000
 NMY  C13   O11  C11   119.27  3.000
 NMY  H10   C10  C9    107.80  3.000
 NMY  H10   C10  C11   108.87  3.000
 NMY  C9    C10  C11   110.39  3.000
 NMY  H10   C10  O1    109.46  3.000
 NMY  C9    C10  O1    113.11  3.000
 NMY  C11   C10  O1    107.14  3.000
 NMY  H9    C9   C8    107.95  3.000
 NMY  H9    C9   N9    112.47  3.000
 NMY  C8    C9   N9    108.37  3.000
 NMY  H9    C9   C10   107.32  3.000
 NMY  N9    C9   C10   111.41  3.000
 NMY  C8    C9   C10   109.23  3.000
 NMY  H92   N9   H91   105.33  3.000
 NMY  H92   N9   C9    111.05  3.000
 NMY  H91   N9   C9    108.33  3.000
 NMY  H82   C8   H81   106.72  3.000
 NMY  H82   C8   C9    109.40  3.000
 NMY  H81   C8   C9    109.09  3.000
 NMY  H82   C8   C7    109.76  3.000
 NMY  H81   C8   C7    109.77  3.000
 NMY  C9    C8   C7    111.97  3.000
 NMY  H13   C13  O16   107.67  3.000
 NMY  H13   C13  C14   112.85  3.000
 NMY  O16   C13  C14   104.91  3.000
 NMY  H13   C13  O11   111.12  3.000
 NMY  O16   C13  O11   113.26  3.000
 NMY  C14   C13  O11   106.96  3.000
 NMY  H14   C14  O14   112.26  3.000
 NMY  H14   C14  C15   112.54  3.000
 NMY  O14   C14  C15   109.12  3.000
 NMY  H14   C14  C13   111.51  3.000
 NMY  C15   C14  C13    99.62  3.000
 NMY  O14   C14  C13   111.12  3.000
 NMY  H15   C15  O18   111.66  3.000
 NMY  H15   C15  C16   111.67  3.000
 NMY  O18   C15  C16   107.85  3.000
 NMY  H15   C15  C14   106.43  3.000
 NMY  C16   C15  C14   102.43  3.000
 NMY  O18   C15  C14   116.50  3.000
 NMY  H16   C16  C17   108.88  3.000
 NMY  H16   C16  O16   108.31  3.000
 NMY  C17   C16  O16   111.20  3.000
 NMY  H16   C16  C15   109.31  3.000
 NMY  C17   C16  C15   113.30  3.000
 NMY  O16   C16  C15   105.69  3.000
 NMY  C16   O16  C13   110.57  3.000
 NMY  H172  C17  H171  107.43  3.000
 NMY  H172  C17  O17   111.87  3.000
 NMY  H171  C17  O17   111.63  3.000
 NMY  H172  C17  C16   108.96  3.000
 NMY  H171  C17  C16   108.04  3.000
 NMY  O17   C17  C16   108.81  3.000
 NMY  H21   C21  O21   107.59  3.000
 NMY  H21   C21  C22   107.77  3.000
 NMY  O21   C21  C22   112.07  3.000
 NMY  H21   C21  C20   108.66  3.000
 NMY  O21   C21  C20   111.01  3.000
 NMY  C22   C21  C20   109.61  3.000
 NMY  H20   C20  O20   110.83  3.000
 NMY  H20   C20  C19   108.63  3.000
 NMY  O20   C20  C19   107.56  3.000
 NMY  H20   C20  C21   108.39  3.000
 NMY  O20   C20  C21   111.84  3.000
 NMY  C19   C20  C21   109.54  3.000
 NMY  H19   C19  N23   112.81  3.000
 NMY  H19   C19  C18   107.20  3.000
 NMY  N23   C19  C18   110.22  3.000
 NMY  H19   C19  C20   109.08  3.000
 NMY  C18   C19  C20   109.71  3.000
 NMY  N23   C19  C20   107.80  3.000
 NMY  H18   C18  O22   108.88  3.000
 NMY  H18   C18  O18   111.72  3.000
 NMY  O22   C18  O18   109.58  3.000
 NMY  H18   C18  C19   108.71  3.000
 NMY  O18   C18  C19   106.97  3.000
 NMY  O22   C18  C19   110.98  3.000
 NMY  C18   O18  C15   119.40  3.000
 NMY  H22   C22  C23   107.83  3.000
 NMY  H22   C22  O22   109.47  3.000
 NMY  C23   C22  O22   109.40  3.000
 NMY  H22   C22  C21   107.89  3.000
 NMY  C23   C22  C21   112.44  3.000
 NMY  O22   C22  C21   109.75  3.000
 NMY  C22   O22  C18   112.43  3.000
 NMY  H232  C23  H231  106.34  3.000
 NMY  H232  C23  N19   112.83  3.000
 NMY  H231  C23  N19   108.70  3.000
 NMY  H232  C23  C22   107.76  3.000
 NMY  H231  C23  C22   109.71  3.000
 NMY  N19   C23  C22   111.35  3.000
 NMY  HN62  N6   HN61  105.75  3.000
 NMY  HN62  N6   C6    109.41  3.000
 NMY  HN61  N6   C6    109.30  3.000
 NMY  HO41  O14  C14   108.37  3.000
 NMY  HO22  O20  C20   108.41  3.000
 NMY  HO21  O21  C21   105.23  3.000
 NMY  H17   O17  C17   108.24  3.000
 NMY  HO12  O12  C12   104.22  3.000
 NMY  H192  N19  H191  106.14  3.000
 NMY  H192  N19  C23   109.82  3.000
 NMY  H191  N19  C23   109.86  3.000
 NMY  HN32  N23  HN31  106.22  3.000
 NMY  HN32  N23  C19   109.31  3.000
 NMY  HN31  N23  C19   110.52  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
 NMY  Var_01  HN61  N6   C6   C5    70.15  30.0  3
 NMY  Var_02  H191  N19  C23  C22  168.10  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
 NMY  chir_01  C1   O5   O1   C2   positiv
 NMY  chir_02  C2   N2   C3   C1   positiv
 NMY  chir_03  C3   O3   C2   C4   positiv
 NMY  chir_04  C4   O4   C5   C3   positiv
 NMY  chir_05  C5   O5   C4   C6   negativ
 NMY  chir_06  C7   N7   C12  C8   negativ
 NMY  chir_07  C12  O12  C7   C11  negativ
 NMY  chir_08  C11  O11  C10  C12  negativ
 NMY  chir_09  C10  O1   C9   C11  positiv
 NMY  chir_10  C9   N9   C8   C10  negativ
 NMY  chir_11  C13  O11  O16  C14  positiv
 NMY  chir_12  C14  O14  C15  C13  positiv
 NMY  chir_13  C15  O18  C14  C16  negativ
 NMY  chir_14  C16  O16  C15  C17  negativ
 NMY  chir_15  C21  O21  C20  C22  negativ
 NMY  chir_16  C20  O20  C19  C21  positiv
 NMY  chir_17  C19  N23  C18  C20  negativ
 NMY  chir_18  C18  O18  O22  C19  negativ
 NMY  chir_19  C22  O22  C23  C21  negativ

