# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:38:18 2022
#   Inital geometry file: a 177 line input string
#   Ligand name: (2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxy-beta-L-idopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H]3O[C@@H]2CN[C@@H]4[C@@H](O)[C@H](O)[C@@H](CN)O[C@@H]4O[C@@H]5[C@@H](N)C[C@@H](N)[C@H](O)[C@H]5O3)[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
 CNY  CNY  '(2R,3S,4R,4aR,7R,8S,9R,10S,11aR,12S,13R,15S,15aR,16aR)-13,15-diamino-2-(aminomethyl)-3,4,9,12-tetrahydroxyhexadecahydro-2H-7,10-epoxypyrano[2,3-b][1,10,4]benzodioxazacyclododecin-8-yl 2,6-diamino-2,6-dideoxy-beta-L-idopyranoside'  ligand  85  41  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNY
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
 CNY  C11   C  CH1   0   0.273   1.2316  -0.7994   0.1030
 CNY  O11   O  O2    0  -0.524   2.4274  -0.2764   0.6030
 CNY  C21   C  CH1   0  -0.157   0.5199  -1.5491   1.2449
 CNY  N21   N  NH1   0  -0.596   0.5354  -0.8256   2.4939
 CNY  C31   C  CH1   0   0.060   1.1196  -2.9448   1.4497
 CNY  O31   O  OH1   0  -0.668   0.2584  -3.6515   2.3061
 CNY  C41   C  CH1   0   0.015   1.3235  -3.6827   0.1297
 CNY  O41   O  OH1   0  -0.676   1.9624  -4.9043   0.4319
 CNY  C51   C  CH1   0  -0.022   2.1591  -2.7993  -0.7906
 CNY  O51   O  O2    0  -0.492   1.4393  -1.6029  -1.0190
 CNY  C61   C  CH2   0  -0.288   2.4906  -3.4127  -2.1361
 CNY  N61   N  NH2   0  -0.811   3.2432  -2.4758  -2.9577
 CNY  C12   C  CH1   0  -0.140   4.6718   3.2089  -0.2155
 CNY  N12   N  NH2   0  -0.807   5.2304   4.3846  -0.8645
 CNY  C22   C  CH2   0  -0.470   5.1696   1.8659  -0.7311
 CNY  C32   C  CH1   0  -0.104   4.5144   0.7089   0.0129
 CNY  N32   N  NH2   0  -0.793   4.9903  -0.5567  -0.5253
 CNY  C42   C  CH1   0   0.063   2.9956   0.8001  -0.1211
 CNY  C52   C  CH1   0   0.026   2.4778   2.1470   0.4040
 CNY  O52   O  O2    0  -0.524   1.0771   2.1890   0.1943
 CNY  C62   C  CH1   0   0.085   3.1518   3.2879  -0.3468
 CNY  O62   O  OH1   0  -0.682   2.6848   4.5203   0.1379
 CNY  C13   C  CR15  0   0.277   0.2616   2.7794   1.1613
 CNY  C23   C  CR15  0  -0.061  -1.1707   2.7305   0.6136
 CNY  O23   O  OH1   0  -0.666  -2.0112   3.6432   1.2640
 CNY  C33   C  CR15  0  -0.031  -1.5636   1.3198   1.0580
 CNY  O33   O  O2    0  -0.506  -2.9374   1.0655   1.1520
 CNY  C43   C  CR15  0   0.068  -0.9430   1.2472   2.4476
 CNY  O43   O  O     0  -0.514   0.2325   2.0442   2.3607
 CNY  C53   C  CH2   0  -0.338  -0.6264  -0.1449   2.9957
 CNY  C14   C  CH1   0   0.342  -3.5659   0.6910  -0.0238
 CNY  C24   C  CH1   0  -0.152  -5.0738   0.7213   0.2135
 CNY  N24   N  NH2   0  -0.799  -5.4259  -0.0582   1.3832
 CNY  C34   C  CH1   0  -0.038  -5.7864   0.1577  -1.0208
 CNY  O34   O  OH1   0  -0.669  -5.6942   1.1429  -2.0255
 CNY  C44   C  CH1   0   0.033  -5.1733  -1.1657  -1.5157
 CNY  O44   O  OH1   0  -0.664  -5.4896  -2.2573  -0.6933
 CNY  C54   C  CH1   0   0.022  -3.6589  -1.0329  -1.6096
 CNY  O54   O  O2    0  -0.502  -3.1215  -0.5930  -0.3749
 CNY  C64   C  CH2   0  -0.299  -2.9611  -2.3222  -2.0026
 CNY  N64   N  NH2   0  -0.811  -1.5751  -2.0675  -2.3662
 CNY  H11   H  HCH1  0   0.238   0.5953   0.0032  -0.2660
 CNY  H21   H  HCH1  0   0.238  -0.5218  -1.6879   0.9254
 CNY  H1    H  HNH1  0   0.352   1.3663  -0.2599   2.5827
 CNY  H31   H  HCH1  0   0.198   2.1137  -2.8218   1.9113
 CNY  H2    H  HOH1  0   0.446   0.6385  -4.5246   2.4489
 CNY  H41   H  HCH1  0   0.205   0.3432  -3.8569  -0.3412
 CNY  H3    H  HOH1  0   0.460   1.7697  -5.5409  -0.2623
 CNY  H51   H  HCH1  0   0.215   3.1102  -2.5824  -0.2863
 CNY  H611  H  HCH2  0   0.204   3.0272  -4.3498  -1.9401
 CNY  H612  H  HCH2  0   0.209   1.5634  -3.6890  -2.6521
 CNY  H11A  H  HNH2  0   0.340   3.9549  -2.0161  -2.3983
 CNY  H12A  H  HNH2  0   0.344   3.7306  -2.9828  -3.6842
 CNY  H121  H  HNH2  0   0.361   6.1960   4.5144  -0.5932
 CNY  H122  H  HNH2  0   0.349   5.2272   4.2658  -1.8715
 CNY  H221  H  HCH2  0   0.249   6.2553   1.8055  -0.6129
 CNY  H222  H  HCH2  0   0.227   4.9624   1.7761  -1.8038
 CNY  H32   H  HCH1  0   0.209   4.7603   0.8199   1.0822
 CNY  H321  H  HNH2  0   0.350   6.0036  -0.5570  -0.5118
 CNY  H322  H  HNH2  0   0.357   4.7165  -1.3093   0.0929
 CNY  H42   H  HCH1  0   0.225   2.7473   0.7073  -1.1876
 CNY  H52   H  HCH1  0   0.229   2.7156   2.2247   1.4738
 CNY  H62   H  HCH1  0   0.189   2.9026   3.1764  -1.4179
 CNY  H4    H  HOH1  0   0.442   3.3597   5.1612  -0.1353
 CNY  H13   H  HCR5  0   0.236   0.6012   3.7931   1.3959
 CNY  H23   H  HCR5  0   0.246  -1.1848   2.8627  -0.4744
 CNY  H5    H  HOH1  0   0.458  -1.7622   4.5327   0.9946
 CNY  H33   H  HCR5  0   0.241  -1.0887   0.6005   0.3864
 CNY  H43   H  HCR5  0   0.221  -1.6454   1.7141   3.1519
 CNY  H531  H  HCH2  0   0.238  -0.5095  -0.0474   4.0795
 CNY  H532  H  HCH2  0   0.237  -1.5111  -0.7715   2.8529
 CNY  H14   H  HCH1  0   0.191  -3.3239   1.3947  -0.8403
 CNY  H24   H  HCH1  0   0.229  -5.3641   1.7808   0.2981
 CNY  H241  H  HNH2  0   0.348  -5.0060   0.3549   2.2051
 CNY  H242  H  HNH2  0   0.345  -6.4264  -0.0026   1.5272
 CNY  H34   H  HCH1  0   0.232  -6.8421  -0.0227  -0.7576
 CNY  H6    H  HOH1  0   0.454  -6.1486   0.8265  -2.8130
 CNY  H44   H  HCH1  0   0.210  -5.5475  -1.3341  -2.5400
 CNY  H7    H  HOH1  0   0.446  -6.4228  -2.2118  -0.4642
 CNY  H54   H  HCH1  0   0.213  -3.4508  -0.2873  -2.3923
 CNY  H641  H  HCH2  0   0.226  -3.4753  -2.7220  -2.8801
 CNY  H642  H  HCH2  0   0.208  -3.0837  -3.0613  -1.2013
 CNY  H21A  H  HNH2  0   0.340  -1.0550  -1.7621  -1.5552
 CNY  H22   H  HNH2  0   0.350  -1.1371  -2.9341  -2.6513
 CNY  H12   H  HCH1  0   0.237   4.9208   3.2900   0.8498

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
 CNY  C11  O11   single  1.398  0.020  1.398
 CNY  C11  C21   single  1.540  0.020  1.540
 CNY  C11  O51   single  1.396  0.020  1.396
 CNY  C11  H11   single  0.970  0.020  1.090
 CNY  O11  C42   single  1.416  0.020  1.416
 CNY  C21  N21   single  1.444  0.020  1.444
 CNY  C21  C31   single  1.533  0.020  1.533
 CNY  C21  H21   single  0.970  0.020  1.090
 CNY  N21  C53   single  1.437  0.020  1.437
 CNY  N21  H1    single  0.890  0.020  1.040
 CNY  C31  O31   single  1.405  0.020  1.405
 CNY  C31  C41   single  1.526  0.020  1.526
 CNY  C31  H31   single  0.970  0.020  1.090
 CNY  O31  H2    single  0.850  0.020  0.980
 CNY  C41  O41   single  1.411  0.020  1.411
 CNY  C41  C51   single  1.525  0.020  1.525
 CNY  C41  H41   single  0.970  0.020  1.090
 CNY  O41  H3    single  0.850  0.020  0.980
 CNY  C51  O51   single  1.415  0.020  1.415
 CNY  C51  C61   single  1.515  0.020  1.515
 CNY  C51  H51   single  0.970  0.020  1.090
 CNY  C61  N61   single  1.456  0.020  1.456
 CNY  C61  H611  single  0.970  0.020  1.090
 CNY  C61  H612  single  0.970  0.020  1.090
 CNY  N61  H11A  single  0.890  0.020  1.040
 CNY  N61  H12A  single  0.890  0.020  1.040
 CNY  C12  N12   single  1.454  0.020  1.454
 CNY  C12  C22   single  1.522  0.020  1.522
 CNY  C12  C62   single  1.528  0.020  1.528
 CNY  C12  H12   single  0.970  0.020  1.090
 CNY  N12  H121  single  0.890  0.020  1.040
 CNY  N12  H122  single  0.890  0.020  1.040
 CNY  C22  C32   single  1.524  0.020  1.524
 CNY  C22  H221  single  0.970  0.020  1.090
 CNY  C22  H222  single  0.970  0.020  1.090
 CNY  C32  N32   single  1.455  0.020  1.455
 CNY  C32  C42   single  1.527  0.020  1.527
 CNY  C32  H32   single  0.970  0.020  1.090
 CNY  N32  H321  single  0.890  0.020  1.040
 CNY  N32  H322  single  0.890  0.020  1.040
 CNY  C42  C52   single  1.536  0.020  1.536
 CNY  C42  H42   single  0.970  0.020  1.090
 CNY  C52  O52   single  1.417  0.020  1.417
 CNY  C52  C62   single  1.523  0.020  1.523
 CNY  C52  H52   single  0.970  0.020  1.090
 CNY  O52  C13   single  1.396  0.020  1.396
 CNY  C62  O62   single  1.404  0.020  1.404
 CNY  C62  H62   single  0.970  0.020  1.090
 CNY  O62  H4    single  0.850  0.020  0.980
 CNY  C13  C23   single  1.534  0.020  1.534
 CNY  C13  O43   single  1.407  0.020  1.407
 CNY  C13  H13   single  0.970  0.020  1.090
 CNY  C23  O23   single  1.401  0.020  1.401
 CNY  C23  C33   single  1.530  0.020  1.530
 CNY  C23  H23   single  0.970  0.020  1.090
 CNY  O23  H5    single  0.850  0.020  0.980
 CNY  C33  O33   single  1.400  0.020  1.400
 CNY  C33  C43   single  1.524  0.020  1.524
 CNY  C33  H33   single  0.970  0.020  1.090
 CNY  O33  C14   single  1.385  0.020  1.385
 CNY  C43  O43   single  1.423  0.020  1.423
 CNY  C43  C53   single  1.529  0.020  1.529
 CNY  C43  H43   single  0.970  0.020  1.090
 CNY  C53  H531  single  0.970  0.020  1.090
 CNY  C53  H532  single  0.970  0.020  1.090
 CNY  C14  C24   single  1.527  0.020  1.527
 CNY  C14  O54   single  1.403  0.020  1.403
 CNY  C14  H14   single  0.970  0.020  1.090
 CNY  C24  N24   single  1.449  0.020  1.449
 CNY  C24  C34   single  1.533  0.020  1.533
 CNY  C24  H24   single  0.970  0.020  1.090
 CNY  N24  H241  single  0.890  0.020  1.040
 CNY  N24  H242  single  0.890  0.020  1.040
 CNY  C34  O34   single  1.410  0.020  1.410
 CNY  C34  C44   single  1.540  0.020  1.540
 CNY  C34  H34   single  0.970  0.020  1.090
 CNY  O34  H6    single  0.850  0.020  0.980
 CNY  C44  O44   single  1.403  0.020  1.403
 CNY  C44  C54   single  1.523  0.020  1.523
 CNY  C44  H44   single  0.970  0.020  1.090
 CNY  O44  H7    single  0.850  0.020  0.980
 CNY  C54  O54   single  1.417  0.020  1.417
 CNY  C54  C64   single  1.518  0.020  1.518
 CNY  C54  H54   single  0.970  0.020  1.090
 CNY  C64  N64   single  1.455  0.020  1.455
 CNY  C64  H641  single  0.970  0.020  1.090
 CNY  C64  H642  single  0.970  0.020  1.090
 CNY  N64  H21A  single  0.890  0.020  1.040
 CNY  N64  H22   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
 CNY  H11   C11  O51   103.82  3.000
 CNY  H11   C11  C21   109.88  3.000
 CNY  O51   C11  C21   112.62  3.000
 CNY  H11   C11  O11   110.21  3.000
 CNY  O51   C11  O11   112.06  3.000
 CNY  C21   C11  O11   108.19  3.000
 CNY  C42   O11  C11   116.40  3.000
 CNY  H21   C21  C31   107.15  3.000
 CNY  H21   C21  N21   108.98  3.000
 CNY  C31   C21  N21   109.67  3.000
 CNY  H21   C21  C11   106.50  3.000
 CNY  C31   C21  C11   111.19  3.000
 CNY  N21   C21  C11   113.11  3.000
 CNY  H1    N21  C53   111.68  3.000
 CNY  H1    N21  C21   111.47  3.000
 CNY  C53   N21  C21   122.06  3.000
 CNY  H31   C31  C41   107.19  3.000
 CNY  H31   C31  O31   110.70  3.000
 CNY  C41   C31  O31   111.46  3.000
 CNY  H31   C31  C21   107.88  3.000
 CNY  C41   C31  C21   112.15  3.000
 CNY  O31   C31  C21   107.43  3.000
 CNY  H2    O31  C31   107.72  3.000
 CNY  H41   C41  C51   108.74  3.000
 CNY  H41   C41  O41   110.95  3.000
 CNY  C51   C41  O41   112.49  3.000
 CNY  H41   C41  C31   109.11  3.000
 CNY  C51   C41  C31   108.37  3.000
 CNY  O41   C41  C31   107.09  3.000
 CNY  H3    O41  C41   109.14  3.000
 CNY  H51   C51  C61   107.35  3.000
 CNY  H51   C51  O51   110.36  3.000
 CNY  C61   C51  O51   108.07  3.000
 CNY  H51   C51  C41   108.17  3.000
 CNY  C61   C51  C41   114.91  3.000
 CNY  O51   C51  C41   107.97  3.000
 CNY  C51   O51  C11   115.64  3.000
 CNY  H612  C61  H611  106.40  3.000
 CNY  H612  C61  N61   109.49  3.000
 CNY  H611  C61  N61   113.42  3.000
 CNY  H612  C61  C51   109.57  3.000
 CNY  H611  C61  C51   107.10  3.000
 CNY  N61   C61  C51   110.71  3.000
 CNY  H12A  N61  H11A  106.56  3.000
 CNY  H12A  N61  C61   109.39  3.000
 CNY  H11A  N61  C61   110.04  3.000
 CNY  H12   C12  C62   107.78  3.000
 CNY  H12   C12  C22   108.66  3.000
 CNY  C62   C12  C22   109.99  3.000
 CNY  H12   C12  N12   106.65  3.000
 CNY  C62   C12  N12   107.58  3.000
 CNY  C22   C12  N12   115.87  3.000
 CNY  H122  N12  H121  106.53  3.000
 CNY  H122  N12  C12   110.31  3.000
 CNY  H121  N12  C12   110.53  3.000
 CNY  H222  C22  H221  106.80  3.000
 CNY  H222  C22  C32   109.53  3.000
 CNY  H221  C22  C32   109.39  3.000
 CNY  H222  C22  C12   109.99  3.000
 CNY  H221  C22  C12   109.68  3.000
 CNY  C32   C22  C12   111.34  3.000
 CNY  H32   C32  C42   107.50  3.000
 CNY  H32   C32  N32   111.92  3.000
 CNY  C42   C32  N32   110.16  3.000
 CNY  H32   C32  C22   107.53  3.000
 CNY  C42   C32  C22   109.84  3.000
 CNY  N32   C32  C22   109.83  3.000
 CNY  H322  N32  H321  105.21  3.000
 CNY  H322  N32  C32   109.42  3.000
 CNY  H321  N32  C32   108.80  3.000
 CNY  H42   C42  C52   109.25  3.000
 CNY  H42   C42  C32   107.75  3.000
 CNY  C52   C42  C32   110.95  3.000
 CNY  H42   C42  O11   109.96  3.000
 CNY  C52   C42  O11   110.89  3.000
 CNY  C32   C42  O11   107.98  3.000
 CNY  H52   C52  C62   109.34  3.000
 CNY  H52   C52  O52   110.85  3.000
 CNY  C62   C52  O52   110.02  3.000
 CNY  H52   C52  C42   108.79  3.000
 CNY  C62   C52  C42   109.83  3.000
 CNY  O52   C52  C42   107.98  3.000
 CNY  C13   O52  C52   119.18  3.000
 CNY  H62   C62  O62   110.36  3.000
 CNY  H62   C62  C52   107.60  3.000
 CNY  O62   C62  C52   109.89  3.000
 CNY  H62   C62  C12   107.60  3.000
 CNY  O62   C62  C12   110.28  3.000
 CNY  C52   C62  C12   111.05  3.000
 CNY  H4    O62  C62   104.55  3.000
 CNY  H13   C13  O43   107.92  3.000
 CNY  H13   C13  C23   113.31  3.000
 CNY  O43   C13  C23   105.57  3.000
 CNY  H13   C13  O52   111.03  3.000
 CNY  O43   C13  O52   112.43  3.000
 CNY  C23   C13  O52   106.54  3.000
 CNY  H23   C23  C33   113.34  3.000
 CNY  H23   C23  O23   111.99  3.000
 CNY  C33   C23  O23   108.16  3.000
 CNY  H23   C23  C13   111.26  3.000
 CNY  C33   C23  C13    99.52  3.000
 CNY  O23   C23  C13   111.94  3.000
 CNY  H5    O23  C23   108.49  3.000
 CNY  H33   C33  C43   110.62  3.000
 CNY  H33   C33  O33   110.37  3.000
 CNY  C43   C33  O33   109.26  3.000
 CNY  H33   C33  C23   108.46  3.000
 CNY  C43   C33  C23   101.78  3.000
 CNY  O33   C33  C23   116.03  3.000
 CNY  C14   O33  C33   115.94  3.000
 CNY  H43   C43  C53   106.82  3.000
 CNY  H43   C43  O43   109.23  3.000
 CNY  C53   C43  O43   111.15  3.000
 CNY  H43   C43  C33   107.70  3.000
 CNY  C53   C43  C33   117.04  3.000
 CNY  O43   C43  C33   104.72  3.000
 CNY  C43   O43  C13   111.21  3.000
 CNY  H532  C53  H531  105.47  3.000
 CNY  H532  C53  C43   107.90  3.000
 CNY  H531  C53  C43   107.21  3.000
 CNY  H532  C53  N21   109.70  3.000
 CNY  H531  C53  N21   107.56  3.000
 CNY  C43   C53  N21   118.26  3.000
 CNY  H14   C14  O54   109.18  3.000
 CNY  H14   C14  C24   108.58  3.000
 CNY  O54   C14  C24   111.70  3.000
 CNY  H14   C14  O33   110.84  3.000
 CNY  O54   C14  O33   108.43  3.000
 CNY  C24   C14  O33   108.11  3.000
 CNY  H24   C24  C34   107.03  3.000
 CNY  H24   C24  N24   113.03  3.000
 CNY  C34   C24  N24   109.84  3.000
 CNY  H24   C24  C14   106.93  3.000
 CNY  C34   C24  C14   109.07  3.000
 CNY  N24   C24  C14   110.78  3.000
 CNY  H242  N24  H241  105.80  3.000
 CNY  H242  N24  C24   109.00  3.000
 CNY  H241  N24  C24   109.60  3.000
 CNY  H34   C34  C44   108.49  3.000
 CNY  H34   C34  O34   110.30  3.000
 CNY  C44   C34  O34   110.21  3.000
 CNY  H34   C34  C24   108.24  3.000
 CNY  C44   C34  C24   112.93  3.000
 CNY  O34   C34  C24   106.65  3.000
 CNY  H6    O34  C34   108.80  3.000
 CNY  H44   C44  C54   107.06  3.000
 CNY  H44   C44  O44   110.43  3.000
 CNY  C54   C44  O44   109.16  3.000
 CNY  H44   C44  C34   107.12  3.000
 CNY  C54   C44  C34   109.92  3.000
 CNY  O44   C44  C34   112.98  3.000
 CNY  H7    O44  C44   108.75  3.000
 CNY  H54   C54  C64   107.72  3.000
 CNY  H54   C54  O54   109.73  3.000
 CNY  C64   C54  O54   108.37  3.000
 CNY  H54   C54  C44   106.91  3.000
 CNY  C64   C54  C44   113.52  3.000
 CNY  O54   C54  C44   110.52  3.000
 CNY  C54   O54  C14   112.46  3.000
 CNY  H642  C64  H641  106.71  3.000
 CNY  H642  C64  N64   114.01  3.000
 CNY  H641  C64  N64   108.14  3.000
 CNY  H642  C64  C54   109.38  3.000
 CNY  H641  C64  C54   107.60  3.000
 CNY  N64   C64  C54   110.72  3.000
 CNY  H22   N64  H21A  105.19  3.000
 CNY  H22   N64  C64   109.43  3.000
 CNY  H21A  N64  C64   110.02  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
 CNY  Var_01  C43   C53  N21  C21  -81.73  30.0  1
 CNY  Var_02  H11A  N61  C61  C51   43.21  30.0  3
 CNY  Var_03  H21A  N64  C64  C54   66.60  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
 CNY  chir_01  C11  O11  C21  O51  positiv
 CNY  chir_02  C21  N21  C31  C11  positiv
 CNY  chir_03  C31  O31  C21  C41  positiv
 CNY  chir_04  C41  O41  C51  C31  positiv
 CNY  chir_05  C51  O51  C41  C61  negativ
 CNY  chir_06  C12  N12  C22  C62  positiv
 CNY  chir_07  C32  N32  C42  C22  positiv
 CNY  chir_08  C42  O11  C52  C32  negativ
 CNY  chir_09  C52  O52  C62  C42  positiv
 CNY  chir_10  C62  O62  C52  C12  positiv
 CNY  chir_11  C13  O52  O43  C23  positiv
 CNY  chir_12  C23  O23  C13  C33  negativ
 CNY  chir_13  C33  O33  C43  C23  positiv
 CNY  chir_14  C43  O43  C33  C53  negativ
 CNY  chir_15  C14  O33  O54  C24  negativ
 CNY  chir_16  C24  N24  C34  C14  positiv
 CNY  chir_17  C34  O34  C24  C44  positiv
 CNY  chir_18  C44  O44  C54  C34  positiv
 CNY  chir_19  C54  O54  C44  C64  positiv

