# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 22:56:59 2022
#   Inital geometry file: a 223 line input string
#   Ligand name: (2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5ccc6OCOc6c5
#
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
 XN3  XN3  '(2S)-4-(1,3-benzodioxol-5-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide (non-preferred name)'  ligand  96  48  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_XN3
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
 XN3  N1    N  NT    0  -0.422   0.5562  -0.7337   4.9650
 XN3  C1    C  CH2   0  -0.266   1.4182  -1.0802   3.8566
 XN3  C2    C  CH1   0  -0.186   1.2938  -0.0428   2.7424
 XN3  C3    C  C     0   0.546   2.1770  -0.4833   1.5729
 XN3  O1    O  O     0  -0.490   1.9190  -1.4927   0.9329
 XN3  N2    N  NH1   0  -0.645   3.2286   0.3149   1.3409
 XN3  C4    C  CT    0   0.099   4.2248   0.1663   0.2731
 XN3  C5    C  CH3   0  -0.680   5.1992   1.3313   0.4326
 XN3  C6    C  CH3   0  -0.655   3.5533   0.2601  -1.0994
 XN3  C7    C  CH3   0  -0.643   4.9878  -1.1504   0.4206
 XN3  N3    N  NT    0  -0.424  -0.0846   0.0519   2.3059
 XN3  C8    C  CH2   0  -0.292  -0.9711   0.3404   3.4169
 XN3  C9    C  CH2   0  -0.285  -0.8210  -0.6861   4.5184
 XN3  C10   C  CH2   0  -0.315  -0.2930   0.9399   1.1714
 XN3  C11   C  CH1   0   0.041  -1.0218   0.2490   0.0221
 XN3  O2    O  OH1   0  -0.659  -2.3154  -0.1739   0.4053
 XN3  C12   C  CH2   0  -0.463  -1.0200   1.1356  -1.2196
 XN3  C13   C  CH1   0  -0.375  -1.5498   0.4520  -2.4867
 XN3  C14   C  CH2   0  -0.491  -3.0831   0.4827  -2.6214
 XN3  C15   C  CR6   0   0.104  -3.5268  -0.1231  -3.9243
 XN3  C16   C  CR16  0  -0.306  -3.4992  -1.5060  -4.1013
 XN3  C17   C  CR16  0  -0.260  -3.8206  -2.0756  -5.3262
 XN3  C18   C  CR16  0  -0.290  -4.1755  -1.2650  -6.3997
 XN3  C19   C  CR16  0  -0.239  -4.2155   0.1133  -6.2322
 XN3  C20   C  CR16  0  -0.293  -3.8932   0.6770  -5.0038
 XN3  C21   C  C     0   0.582  -0.9538   1.1242  -3.7097
 XN3  O3    O  O     0  -0.493  -1.0973   2.3201  -3.9192
 XN3  N4    N  NH1   0  -0.641  -0.2758   0.3017  -4.5310
 XN3  C22   C  CR15  0  -0.138   0.3550   0.7021  -5.7566
 XN3  C23   C  CR15  0   0.002  -0.3218   0.1326  -7.0324
 XN3  O4    O  OH1   0  -0.667  -0.7627  -1.1885  -6.8280
 XN3  C24   C  CH2   0  -0.510   0.8209   0.1022  -8.0525
 XN3  C25   C  CR56  0   0.092   2.0421  -0.1244  -7.2043
 XN3  C26   C  CR16  0  -0.336   3.2973  -0.5888  -7.5619
 XN3  C27   C  CR16  0  -0.255   4.2744  -0.7159  -6.5778
 XN3  C28   C  CR16  0  -0.269   3.9983  -0.3806  -5.2564
 XN3  C29   C  CR16  0  -0.328   2.7385   0.0911  -4.9006
 XN3  C30   C  CR56  0   0.114   1.7733   0.2150  -5.8840
 XN3  C31   C  CH2   0  -0.326   0.7436  -1.6152   6.0985
 XN3  C32   C  CR6   0   0.071   0.0777  -1.0842   7.3411
 XN3  C33   C  CR16  0  -0.329  -0.7331  -1.8995   8.1154
 XN3  C34   C  CR56  0   0.284  -1.1177  -0.1328   9.6338
 XN3  C35   C  CR56  0   0.312  -0.3117   0.6919   8.8619
 XN3  C36   C  CR16  0  -0.367   0.2973   0.2524   7.7159
 XN3  O5    O  O     0  -0.487  -1.5687   0.5603  10.7104
 XN3  C38   C  CH2   0   0.066  -1.2216   1.9168  10.4710
 XN3  O6    O  O     0  -0.488  -0.2426   1.9172   9.4415
 XN3  C37   C  CR16  0  -0.332  -1.3496  -1.4387   9.2878
 XN3  H11A  H  HCH2  0   0.202   1.1794  -2.0748   3.4453
 XN3  H12   H  HCH2  0   0.245   2.4542  -1.1065   4.2047
 XN3  H2    H  HCH1  0   0.221   1.6561   0.9211   3.1428
 XN3  HN2   H  HNH1  0   0.401   3.3164   1.1278   1.9302
 XN3  H51   H  HCH3  0   0.243   5.9620   1.2893  -0.3442
 XN3  H52   H  HCH3  0   0.238   4.6873   2.2919   0.3462
 XN3  H53   H  HCH3  0   0.239   5.7046   1.2987   1.3999
 XN3  H61   H  HCH3  0   0.229   3.0387   1.2166  -1.2090
 XN3  H62   H  HCH3  0   0.229   4.3060   0.1931  -1.8872
 XN3  H63   H  HCH3  0   0.242   2.8296  -0.5388  -1.2531
 XN3  H71   H  HCH3  0   0.228   5.4643  -1.2102   1.4006
 XN3  H72   H  HCH3  0   0.240   4.3360  -2.0136   0.3024
 XN3  H73   H  HCH3  0   0.226   5.7716  -1.2131  -0.3360
 XN3  H81   H  HCH2  0   0.238  -2.0005   0.3296   3.0574
 XN3  H82   H  HCH2  0   0.194  -0.7825   1.3426   3.8374
 XN3  H91   H  HCH2  0   0.195  -1.1601  -1.6722   4.1564
 XN3  H92   H  HCH2  0   0.242  -1.4670  -0.4055   5.3524
 XN3  H101  H  HCH2  0   0.232  -0.8504   1.8391   1.4719
 XN3  H102  H  HCH2  0   0.234   0.6628   1.3170   0.7955
 XN3  H11   H  HCH1  0   0.227  -0.4754  -0.6702  -0.2096
 XN3  HO2   H  HOH1  0   0.441  -2.8410   0.6081   0.6079
 XN3  H121  H  HCH2  0   0.239  -1.5702   2.0630  -1.0273
 XN3  H122  H  HCH2  0   0.242   0.0188   1.4353  -1.3900
 XN3  H13   H  HCH1  0   0.253  -1.2326  -0.5967  -2.4650
 XN3  H141  H  HCH2  0   0.265  -3.5177  -0.0601  -1.7824
 XN3  H142  H  HCH2  0   0.246  -3.4273   1.5167  -2.5485
 XN3  H16   H  HCR6  0   0.252  -3.2178  -2.1447  -3.2717
 XN3  H17   H  HCR6  0   0.260  -3.7917  -3.1512  -5.4450
 XN3  H18   H  HCR6  0   0.260  -4.4231  -1.7051  -7.3568
 XN3  H19   H  HCR6  0   0.258  -4.4935   0.7514  -7.0613
 XN3  H20   H  HCR6  0   0.250  -3.9163   1.7537  -4.8866
 XN3  HN4   H  HNH1  0   0.398  -0.1995  -0.6694  -4.2721
 XN3  H22   H  HCR5  0   0.282   0.3310   1.7940  -5.8058
 XN3  H23   H  HCR5  0   0.230  -1.1465   0.7754  -7.3587
 XN3  HO4   H  HOH1  0   0.454  -1.5824  -1.1655  -6.3218
 XN3  H241  H  HCH2  0   0.261   0.6686  -0.6566  -8.8217
 XN3  H242  H  HCH2  0   0.263   0.8852   1.0680  -8.5626
 XN3  H26   H  HCR6  0   0.250   3.5189  -0.8594  -8.5872
 XN3  H27   H  HCR6  0   0.254   5.2562  -1.0864  -6.8434
 XN3  H28   H  HCR6  0   0.251   4.7660  -0.4918  -4.5010
 XN3  H29   H  HCR6  0   0.253   2.5156   0.3467  -3.8713
 XN3  H311  H  HCH2  0   0.215   0.3807  -2.6373   5.8991
 XN3  H312  H  HCH2  0   0.249   1.8202  -1.7017   6.2767
 XN3  H33   H  HCR6  0   0.252  -0.9058  -2.9224   7.8047
 XN3  H36   H  HCR6  0   0.261   0.9142   0.9031   7.1101
 XN3  H381  H  HCH2  0   0.231  -2.1064   2.4746  10.1431
 XN3  H382  H  HCH2  0   0.246  -0.8062   2.3578  11.3764
 XN3  H37   H  HCR6  0   0.270  -1.9833  -2.0841   9.8807

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
 XN3  N1   C1    single    1.446  0.020  1.446
 XN3  N1   C9    single    1.449  0.020  1.449
 XN3  N1   C31   single    1.448  0.020  1.448
 XN3  C1   C2    single    1.527  0.020  1.527
 XN3  C1   H11A  single    0.970  0.020  1.090
 XN3  C1   H12   single    0.970  0.020  1.090
 XN3  C2   C3    single    1.530  0.020  1.530
 XN3  C2   N3    single    1.449  0.020  1.449
 XN3  C2   H2    single    0.970  0.020  1.090
 XN3  C3   O1    double    1.223  0.020  1.223
 XN3  C3   N2    single    1.340  0.020  1.340
 XN3  N2   C4    single    1.468  0.020  1.468
 XN3  N2   HN2   single    0.860  0.020  1.020
 XN3  C4   C5    single    1.527  0.020  1.527
 XN3  C4   C6    single    1.531  0.020  1.531
 XN3  C4   C7    single    1.529  0.020  1.529
 XN3  C5   H51   single    0.970  0.020  1.090
 XN3  C5   H52   single    0.970  0.020  1.090
 XN3  C5   H53   single    0.970  0.020  1.090
 XN3  C6   H61   single    0.970  0.020  1.090
 XN3  C6   H62   single    0.970  0.020  1.090
 XN3  C6   H63   single    0.970  0.020  1.090
 XN3  C7   H71   single    0.970  0.020  1.090
 XN3  C7   H72   single    0.970  0.020  1.090
 XN3  C7   H73   single    0.970  0.020  1.090
 XN3  N3   C8    single    1.450  0.020  1.450
 XN3  N3   C10   single    1.456  0.020  1.456
 XN3  C8   C9    single    1.513  0.020  1.513
 XN3  C8   H81   single    0.970  0.020  1.090
 XN3  C8   H82   single    0.970  0.020  1.090
 XN3  C9   H91   single    0.970  0.020  1.090
 XN3  C9   H92   single    0.970  0.020  1.090
 XN3  C10  C11   single    1.526  0.020  1.526
 XN3  C10  H101  single    0.970  0.020  1.090
 XN3  C10  H102  single    0.970  0.020  1.090
 XN3  C11  O2    single    1.414  0.020  1.414
 XN3  C11  C12   single    1.526  0.020  1.526
 XN3  C11  H11   single    0.970  0.020  1.090
 XN3  O2   HO2   single    0.850  0.020  0.980
 XN3  C12  C13   single    1.534  0.020  1.534
 XN3  C12  H121  single    0.970  0.020  1.090
 XN3  C12  H122  single    0.970  0.020  1.090
 XN3  C13  C14   single    1.540  0.020  1.540
 XN3  C13  C21   single    1.517  0.020  1.517
 XN3  C13  H13   single    0.970  0.020  1.090
 XN3  C14  C15   single    1.504  0.020  1.504
 XN3  C14  H141  single    0.970  0.020  1.090
 XN3  C14  H142  single    0.970  0.020  1.090
 XN3  C15  C16   aromatic  1.394  0.020  1.394
 XN3  C15  C20   aromatic  1.393  0.020  1.393
 XN3  C16  C17   aromatic  1.389  0.020  1.389
 XN3  C16  H16   single    0.930  0.020  1.080
 XN3  C17  C18   aromatic  1.391  0.020  1.391
 XN3  C17  H17   single    0.930  0.020  1.080
 XN3  C18  C19   aromatic  1.389  0.020  1.389
 XN3  C18  H18   single    0.930  0.020  1.080
 XN3  C19  C20   aromatic  1.389  0.020  1.389
 XN3  C19  H19   single    0.930  0.020  1.080
 XN3  C20  H20   single    0.930  0.020  1.080
 XN3  C21  O3    double    1.222  0.020  1.222
 XN3  C21  N4    single    1.346  0.020  1.346
 XN3  N4   C22   single    1.435  0.020  1.435
 XN3  N4   HN4   single    0.860  0.020  1.020
 XN3  C22  C23   single    1.552  0.020  1.552
 XN3  C22  C30   single    1.505  0.020  1.505
 XN3  C22  H22   single    0.970  0.020  1.090
 XN3  C23  O4    single    1.408  0.020  1.408
 XN3  C23  C24   single    1.532  0.020  1.532
 XN3  C23  H23   single    0.970  0.020  1.090
 XN3  O4   HO4   single    0.850  0.020  0.980
 XN3  C24  C25   single    1.504  0.020  1.504
 XN3  C24  H241  single    0.970  0.020  1.090
 XN3  C24  H242  single    0.970  0.020  1.090
 XN3  C25  C26   aromatic  1.385  0.020  1.385
 XN3  C25  C30   aromatic  1.389  0.020  1.389
 XN3  C26  C27   aromatic  1.393  0.020  1.393
 XN3  C26  H26   single    0.930  0.020  1.080
 XN3  C27  C28   aromatic  1.391  0.020  1.391
 XN3  C27  H27   single    0.930  0.020  1.080
 XN3  C28  C29   aromatic  1.391  0.020  1.391
 XN3  C28  H28   single    0.930  0.020  1.080
 XN3  C29  C30   aromatic  1.383  0.020  1.383
 XN3  C29  H29   single    0.930  0.020  1.080
 XN3  C31  C32   single    1.506  0.020  1.506
 XN3  C31  H311  single    0.970  0.020  1.090
 XN3  C31  H312  single    0.970  0.020  1.090
 XN3  C32  C33   aromatic  1.386  0.020  1.386
 XN3  C32  C36   aromatic  1.406  0.020  1.406
 XN3  C33  C37   aromatic  1.402  0.020  1.402
 XN3  C33  H33   single    0.930  0.020  1.080
 XN3  C34  C35   aromatic  1.388  0.020  1.388
 XN3  C34  O5    single    1.358  0.020  1.358
 XN3  C34  C37   aromatic  1.371  0.020  1.371
 XN3  C35  C36   aromatic  1.370  0.020  1.370
 XN3  C35  O6    single    1.357  0.020  1.357
 XN3  C36  H36   single    0.930  0.020  1.080
 XN3  O5   C38   single    1.421  0.020  1.421
 XN3  C38  O6    single    1.421  0.020  1.421
 XN3  C38  H381  single    0.970  0.020  1.090
 XN3  C38  H382  single    0.970  0.020  1.090
 XN3  C37  H37   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
 XN3  C31   N1   C9    112.60  3.000
 XN3  C31   N1   C1    112.15  3.000
 XN3  C9    N1   C1    109.77  3.000
 XN3  H12   C1   H11A  107.59  3.000
 XN3  H12   C1   C2    109.02  3.000
 XN3  H11A  C1   C2    108.84  3.000
 XN3  H12   C1   N1    109.06  3.000
 XN3  H11A  C1   N1    111.90  3.000
 XN3  C2    C1   N1    110.36  3.000
 XN3  H2    C2   N3    111.35  3.000
 XN3  H2    C2   C3    109.81  3.000
 XN3  N3    C2   C3    109.73  3.000
 XN3  H2    C2   C1    107.54  3.000
 XN3  N3    C2   C1    109.98  3.000
 XN3  C3    C2   C1    108.36  3.000
 XN3  N2    C3   O1    124.51  3.000
 XN3  N2    C3   C2    114.44  3.000
 XN3  O1    C3   C2    121.05  3.000
 XN3  HN2   N2   C4    116.61  3.000
 XN3  HN2   N2   C3    116.58  3.000
 XN3  C4    N2   C3    126.73  3.000
 XN3  C7    C4   C6    110.99  3.000
 XN3  C7    C4   C5    109.18  3.000
 XN3  C6    C4   C5    109.07  3.000
 XN3  C7    C4   N2    110.83  3.000
 XN3  C6    C4   N2    110.38  3.000
 XN3  C5    C4   N2    106.25  3.000
 XN3  H53   C5   H52   108.27  3.000
 XN3  H53   C5   H51   107.85  3.000
 XN3  H52   C5   H51   107.80  3.000
 XN3  H53   C5   C4    111.41  3.000
 XN3  H52   C5   C4    111.33  3.000
 XN3  H51   C5   C4    110.05  3.000
 XN3  H63   C6   H62   108.14  3.000
 XN3  H63   C6   H61   108.38  3.000
 XN3  H62   C6   H61   107.84  3.000
 XN3  H63   C6   C4    111.91  3.000
 XN3  H62   C6   C4    109.92  3.000
 XN3  H61   C6   C4    110.52  3.000
 XN3  H73   C7   H72   108.02  3.000
 XN3  H73   C7   H71   107.81  3.000
 XN3  H72   C7   H71   108.40  3.000
 XN3  H73   C7   C4    109.94  3.000
 XN3  H72   C7   C4    111.95  3.000
 XN3  H71   C7   C4    110.59  3.000
 XN3  C10   N3   C8    112.84  3.000
 XN3  C10   N3   C2    114.26  3.000
 XN3  C8    N3   C2    111.33  3.000
 XN3  H82   C8   H81   107.23  3.000
 XN3  H82   C8   C9    108.78  3.000
 XN3  H81   C8   C9    109.08  3.000
 XN3  H82   C8   N3    111.61  3.000
 XN3  H81   C8   N3    108.82  3.000
 XN3  C9    C8   N3    111.23  3.000
 XN3  H92   C9   H91   107.36  3.000
 XN3  H92   C9   C8    108.84  3.000
 XN3  H91   C9   C8    109.68  3.000
 XN3  H92   C9   N1    109.60  3.000
 XN3  H91   C9   N1    111.34  3.000
 XN3  C8    C9   N1    109.94  3.000
 XN3  H102  C10  H101  104.76  3.000
 XN3  H102  C10  C11   108.33  3.000
 XN3  H101  C10  C11   109.51  3.000
 XN3  H102  C10  N3    110.67  3.000
 XN3  H101  C10  N3    111.00  3.000
 XN3  C11   C10  N3    112.28  3.000
 XN3  H11   C11  C12   108.38  3.000
 XN3  H11   C11  O2    105.25  3.000
 XN3  C12   C11  O2    113.29  3.000
 XN3  H11   C11  C10   107.54  3.000
 XN3  C12   C11  C10   110.44  3.000
 XN3  O2    C11  C10   111.60  3.000
 XN3  HO2   O2   C11   108.26  3.000
 XN3  H122  C12  H121  105.79  3.000
 XN3  H122  C12  C13   108.73  3.000
 XN3  H121  C12  C13   110.41  3.000
 XN3  H122  C12  C11   106.68  3.000
 XN3  H121  C12  C11   110.40  3.000
 XN3  C13   C12  C11   114.39  3.000
 XN3  H13   C13  C21   109.04  3.000
 XN3  H13   C13  C14   108.01  3.000
 XN3  C21   C13  C14   108.17  3.000
 XN3  H13   C13  C12   108.06  3.000
 XN3  C21   C13  C12   109.43  3.000
 XN3  C14   C13  C12   114.04  3.000
 XN3  H142  C14  H141  107.13  3.000
 XN3  H142  C14  C15   110.26  3.000
 XN3  H141  C14  C15   110.41  3.000
 XN3  H142  C14  C13   109.08  3.000
 XN3  H141  C14  C13   108.66  3.000
 XN3  C15   C14  C13   111.20  3.000
 XN3  C20   C15  C16   118.46  3.000
 XN3  C20   C15  C14   121.18  3.000
 XN3  C16   C15  C14   120.24  3.000
 XN3  H16   C16  C17   119.57  3.000
 XN3  H16   C16  C15   119.49  3.000
 XN3  C17   C16  C15   120.94  3.000
 XN3  H17   C17  C18   120.07  3.000
 XN3  H17   C17  C16   119.88  3.000
 XN3  C18   C17  C16   120.05  3.000
 XN3  H18   C18  C19   120.24  3.000
 XN3  H18   C18  C17   120.26  3.000
 XN3  C19   C18  C17   119.50  3.000
 XN3  H19   C19  C20   119.83  3.000
 XN3  H19   C19  C18   120.00  3.000
 XN3  C20   C19  C18   120.16  3.000
 XN3  H20   C20  C19   119.59  3.000
 XN3  H20   C20  C15   119.52  3.000
 XN3  C19   C20  C15   120.88  3.000
 XN3  N4    C21  O3    123.53  3.000
 XN3  N4    C21  C13   114.77  3.000
 XN3  O3    C21  C13   121.69  3.000
 XN3  HN4   N4   C22   117.06  3.000
 XN3  HN4   N4   C21   118.05  3.000
 XN3  C22   N4   C21   124.90  3.000
 XN3  H22   C22  C30   109.89  3.000
 XN3  H22   C22  C23   108.65  3.000
 XN3  C30   C22  C23   102.86  3.000
 XN3  H22   C22  N4    107.90  3.000
 XN3  C30   C22  N4    113.34  3.000
 XN3  C23   C22  N4    114.06  3.000
 XN3  H23   C23  C24   112.02  3.000
 XN3  H23   C23  O4    110.99  3.000
 XN3  C24   C23  O4    108.16  3.000
 XN3  H23   C23  C22   110.96  3.000
 XN3  C24   C23  C22   103.26  3.000
 XN3  O4    C23  C22   111.19  3.000
 XN3  HO4   O4   C23   108.68  3.000
 XN3  H242  C24  H241  107.07  3.000
 XN3  H242  C24  C25   110.38  3.000
 XN3  H241  C24  C25   113.96  3.000
 XN3  H242  C24  C23   109.68  3.000
 XN3  H241  C24  C23   112.27  3.000
 XN3  C25   C24  C23   103.48  3.000
 XN3  C30   C25  C26   120.16  3.000
 XN3  C30   C25  C24   110.00  3.000
 XN3  C26   C25  C24   129.83  3.000
 XN3  H26   C26  C27   120.17  3.000
 XN3  H26   C26  C25   120.89  3.000
 XN3  C27   C26  C25   118.94  3.000
 XN3  H27   C27  C28   119.71  3.000
 XN3  H27   C27  C26   119.62  3.000
 XN3  C28   C27  C26   120.67  3.000
 XN3  H28   C28  C29   119.89  3.000
 XN3  H28   C28  C27   119.82  3.000
 XN3  C29   C28  C27   120.29  3.000
 XN3  H29   C29  C30   120.70  3.000
 XN3  H29   C29  C28   120.60  3.000
 XN3  C30   C29  C28   118.70  3.000
 XN3  C29   C30  C25   121.24  3.000
 XN3  C29   C30  C22   128.77  3.000
 XN3  C25   C30  C22   109.99  3.000
 XN3  H312  C31  H311  106.25  3.000
 XN3  H312  C31  C32   109.17  3.000
 XN3  H311  C31  C32   109.29  3.000
 XN3  H312  C31  N1    107.63  3.000
 XN3  H311  C31  N1    112.34  3.000
 XN3  C32   C31  N1    111.96  3.000
 XN3  C36   C32  C33   120.12  3.000
 XN3  C36   C32  C31   119.08  3.000
 XN3  C33   C32  C31   120.80  3.000
 XN3  H33   C33  C37   118.69  3.000
 XN3  H33   C33  C32   119.25  3.000
 XN3  C37   C33  C32   122.06  3.000
 XN3  C37   C34  O5    129.08  3.000
 XN3  C37   C34  C35   121.60  3.000
 XN3  O5    C34  C35   109.31  3.000
 XN3  O6    C35  C36   128.62  3.000
 XN3  O6    C35  C34   109.18  3.000
 XN3  C36   C35  C34   122.20  3.000
 XN3  H36   C36  C35   121.92  3.000
 XN3  H36   C36  C32   120.78  3.000
 XN3  C35   C36  C32   117.30  3.000
 XN3  C38   O5   C34   105.82  3.000
 XN3  H382  C38  H381  110.51  3.000
 XN3  H382  C38  O6    109.84  3.000
 XN3  H381  C38  O6    109.84  3.000
 XN3  H382  C38  O5    109.85  3.000
 XN3  H381  C38  O5    109.82  3.000
 XN3  O6    C38  O5    106.90  3.000
 XN3  C38   O6   C35   105.91  3.000
 XN3  H37   C37  C34   121.95  3.000
 XN3  H37   C37  C33   121.32  3.000
 XN3  C34   C37  C33   116.72  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
 XN3  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 XN3  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 XN3  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 XN3  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 XN3  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 XN3  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 XN3  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 XN3  CONST_08  C28  C29  C30  C25     0.00   0.0  0
 XN3  CONST_09  C29  C30  C25  C26     0.00   0.0  0
 XN3  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 XN3  CONST_11  C30  C25  C26  C27     0.00   0.0  0
 XN3  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 XN3  CONST_13  C34  C37  C33  C32     0.00   0.0  0
 XN3  CONST_14  C34  C35  C36  C32     0.00   0.0  0
 XN3  CONST_15  C35  C36  C32  C33     0.00   0.0  0
 XN3  CONST_16  C35  C34  C37  C33     0.00   0.0  0
 XN3  CONST_17  C37  C33  C32  C36     0.00   0.0  0
 XN3  CONST_18  C37  C34  C35  C36     0.00   0.0  0
 XN3  CONST_19  C17  C16  C15  C14   180.00   0.0  0
 XN3  CONST_20  C19  C20  C15  C14   180.00   0.0  0
 XN3  CONST_21  C37  C33  C32  C31   180.00   0.0  0
 XN3  CONST_22  C35  C36  C32  C31   180.00   0.0  0
 XN3  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 XN3  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 XN3  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 XN3  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 XN3  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 XN3  CONST_28  H29  C29  C30  C22     0.00   0.0  0
 XN3  CONST_29  H26  C26  C25  C24     0.00   0.0  0
 XN3  CONST_30  H27  C27  C26  C25   180.00   0.0  0
 XN3  CONST_31  H28  C28  C27  C26   180.00   0.0  0
 XN3  CONST_32  H37  C37  C33  C32   180.00   0.0  0
 XN3  CONST_33  H36  C36  C32  C33   180.00   0.0  0
 XN3  CONST_34  H33  C33  C37  C34   180.00   0.0  0
 XN3  CONST_35  C4   N2   C3   C2    180.00   0.0  0
 XN3  CONST_36  C22  N4   C21  C13   180.00   0.0  0
 XN3  CONST_37  C22  N4   C21  O3      0.00   0.0  0
 XN3  CONST_38  HN2  N2   C3   C2      0.00   0.0  0
 XN3  CONST_39  C4   N2   C3   O1      0.00   0.0  0
 XN3  CONST_40  HN4  N4   C21  C13     0.00   0.0  0
 XN3  Var_01    N3   C8   C9   N1     57.18  30.0  1
 XN3  Var_02    C8   C9   N1   C1    -59.30  30.0  1
 XN3  Var_03    C9   N1   C1   C2     59.92  30.0  1
 XN3  Var_04    C9   C8   N3   C2    -55.67  30.0  1
 XN3  Var_05    C26  C25  C24  C23   160.76  30.0  1
 XN3  Var_06    O6   C38  O5   C34   -16.46  30.0  1
 XN3  Var_07    O5   C38  O6   C35    16.49  30.0  1
 XN3  Var_08    C37  C34  O5   C38  -170.52  30.0  1
 XN3  Var_09    C33  C32  C31  N1    131.52  30.0  2
 XN3  Var_10    C32  C31  N1   C1    167.64  30.0  3
 XN3  Var_11    C11  C10  N3   C2    125.99  30.0  3
 XN3  Var_12    C16  C15  C14  C13    74.85  30.0  2
 XN3  Var_13    C5   C4   N2   C3    179.43  30.0  3
 XN3  Var_14    H51  C5   C4   N2   -179.15  30.0  3
 XN3  Var_15    H61  C6   C4   N2     58.58  30.0  3
 XN3  Var_16    H71  C7   C4   N2    -57.01  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
 XN3  chir_01  C2   C1   C3   N3   negativ
 XN3  chir_02  C11  O2   C12  C10  negativ
 XN3  chir_03  C13  C12  C14  C21  negativ
 XN3  chir_04  C22  N4   C23  C30  positiv
 XN3  chir_05  C23  O4   C24  C22  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
 XN3  plan-1  C14  0.020
 XN3  plan-1  C15  0.020
 XN3  plan-1  C16  0.020
 XN3  plan-1  C17  0.020
 XN3  plan-1  C18  0.020
 XN3  plan-1  C19  0.020
 XN3  plan-1  C20  0.020
 XN3  plan-1  H16  0.020
 XN3  plan-1  H17  0.020
 XN3  plan-1  H18  0.020
 XN3  plan-1  H19  0.020
 XN3  plan-1  H20  0.020
 XN3  plan-2  C22  0.020
 XN3  plan-2  C24  0.020
 XN3  plan-2  C25  0.020
 XN3  plan-2  C26  0.020
 XN3  plan-2  C27  0.020
 XN3  plan-2  C28  0.020
 XN3  plan-2  C29  0.020
 XN3  plan-2  C30  0.020
 XN3  plan-2  H26  0.020
 XN3  plan-2  H27  0.020
 XN3  plan-2  H28  0.020
 XN3  plan-2  H29  0.020
 XN3  plan-3  C31  0.020
 XN3  plan-3  C32  0.020
 XN3  plan-3  C33  0.020
 XN3  plan-3  C34  0.020
 XN3  plan-3  C35  0.020
 XN3  plan-3  C36  0.020
 XN3  plan-3  O5   0.020
 XN3  plan-3  O6   0.020
 XN3  plan-3  C37  0.020
 XN3  plan-3  H33  0.020
 XN3  plan-3  H36  0.020
 XN3  plan-3  H37  0.020
 XN3  plan-4  C2   0.020
 XN3  plan-4  C3   0.020
 XN3  plan-4  O1   0.020
 XN3  plan-4  N2   0.020
 XN3  plan-4  C4   0.020
 XN3  plan-4  HN2  0.020
 XN3  plan-5  C13  0.020
 XN3  plan-5  C21  0.020
 XN3  plan-5  O3   0.020
 XN3  plan-5  N4   0.020
 XN3  plan-5  C22  0.020
 XN3  plan-5  HN4  0.020

