# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 20:33:28 2020
#   Inital geometry file: a 229 line input string
#   Ligand name: (2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]piperazine-2-carboxamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]([C@H](C[C@H](O)CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc2ccc3OCOc3c2)C(=O)N[C@@H]4[C@H](O)Cc5ccccc45)c6ccccc6
#
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
 XN2  XN2  '(2S)-4-(1,3-benzodioxol-5-ylmethyl)-N-tert-butyl-1-[(2S,4S,5S)-2-hydroxy-4-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-phenylhexyl]piperazine-2-carboxamide (non-preferred name)'  ligand  99  49  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XN2
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
 XN2  N1    N  NT    0  -0.408  -0.2425   1.9972  -4.8417
 XN2  C1    C  CH2   0  -0.268  -0.3500   0.6830  -4.2510
 XN2  C2    C  CH1   0  -0.181  -1.5046   0.6385  -3.2508
 XN2  C3    C  C     0   0.551  -1.4999  -0.7360  -2.5761
 XN2  O1    O  O     0  -0.478  -0.5516  -1.0920  -1.8920
 XN2  N2    N  NH1   0  -0.643  -2.5908  -1.4793  -2.8108
 XN2  C4    C  CT    0   0.095  -2.9341  -2.7576  -2.1734
 XN2  C5    C  CH3   0  -0.677  -4.2541  -3.2045  -2.7995
 XN2  C6    C  CH3   0  -0.649  -1.8657  -3.8168  -2.4410
 XN2  C7    C  CH3   0  -0.646  -3.1290  -2.5541  -0.6701
 XN2  N3    N  NT    0  -0.422  -1.3319   1.6634  -2.2408
 XN2  C8    C  CH2   0  -0.282  -1.1672   2.9760  -2.8317
 XN2  C9    C  CH2   0  -0.297  -0.0154   2.9905  -3.8139
 XN2  C10   C  CH2   0  -0.315  -2.3244   1.6454  -1.1754
 XN2  C11   C  CH1   0   0.036  -1.6904   1.5016   0.2054
 XN2  O2    O  OH1   0  -0.661  -0.7429   2.5200   0.4591
 XN2  C12   C  CH2   0  -0.474  -2.7620   1.4476   1.2915
 XN2  C13   C  CH1   0  -0.341  -2.1981   1.1694   2.6843
 XN2  C14   C  CH1   0  -0.293  -3.2502   1.3233   3.8104
 XN2  C15   C  CR6   0   0.138  -2.7002   0.7755   5.1092
 XN2  C16   C  CR16  0  -0.306  -3.2155  -0.3924   5.6628
 XN2  C17   C  CR16  0  -0.241  -2.6730  -0.9360   6.8209
 XN2  C18   C  CR16  0  -0.272  -1.5977  -0.3183   7.4432
 XN2  C19   C  CR16  0  -0.232  -1.0766   0.8510   6.9031
 XN2  C20   C  CR16  0  -0.308  -1.6256   1.3917   5.7501
 XN2  C21   C  C     0   0.580  -1.6567  -0.2505   2.7404
 XN2  O3    O  O     0  -0.489  -2.3592  -1.2131   2.4639
 XN2  N4    N  NH1   0  -0.626  -0.3791  -0.3641   3.1350
 XN2  C22   C  CR15  0  -0.132   0.2532  -1.6190   3.4237
 XN2  C23   C  CR15  0   0.004   1.2014  -1.5464   4.6346
 XN2  O4    O  OH1   0  -0.671   1.8977  -0.3233   4.5460
 XN2  C24   C  CH2   0  -0.514   2.1399  -2.7430   4.4144
 XN2  C25   C  CR56  0   0.102   2.2248  -2.8335   2.9148
 XN2  C26   C  CR16  0  -0.340   3.1715  -3.4500   2.1132
 XN2  C27   C  CR16  0  -0.257   3.0172  -3.4011   0.7294
 XN2  C28   C  CR16  0  -0.270   1.9296  -2.7464   0.1607
 XN2  C29   C  CR16  0  -0.349   0.9784  -2.1284   0.9676
 XN2  C30   C  CR56  0   0.120   1.1422  -2.1766   2.3397
 XN2  C31   C  CH2   0  -0.411   0.6827   2.0645  -5.9609
 XN2  C32   C  CR6   0   0.107   2.1261   1.7374  -5.6482
 XN2  C33   C  CR16  0  -0.313   2.6010   0.4400  -5.7926
 XN2  C34   C  CR56  0   0.286   4.7272   1.0848  -4.9950
 XN2  C35   C  CR56  0   0.305   4.2690   2.3850  -4.8537
 XN2  C36   C  CR16  0  -0.386   2.9839   2.7440  -5.1729
 XN2  O5    O  O     0  -0.486   6.0354   1.0283  -4.6382
 XN2  C38   C  CH2   0   0.067   6.3264   2.2815  -4.0366
 XN2  O6    O  O     0  -0.488   5.2817   3.1702  -4.4060
 XN2  C37   C  CR16  0  -0.335   3.9163   0.0845  -5.4688
 XN2  C39   C  CH3   0  -0.659  -3.7075   2.7720   3.9682
 XN2  H11A  H  HCH2  0   0.241  -0.5417  -0.0510  -5.0393
 XN2  H12   H  HCH2  0   0.207   0.5738   0.3796  -3.7362
 XN2  H2    H  HCH1  0   0.218  -2.4440   0.7758  -3.8171
 XN2  HN2   H  HNH1  0   0.398  -3.3217  -1.0412  -3.3489
 XN2  H51   H  HCH3  0   0.241  -4.5805  -4.1420  -2.3506
 XN2  H52   H  HCH3  0   0.235  -5.0417  -2.4660  -2.6346
 XN2  H53   H  HCH3  0   0.238  -4.1526  -3.3637  -3.8745
 XN2  H61   H  HCH3  0   0.225  -1.7028  -3.9463  -3.5121
 XN2  H62   H  HCH3  0   0.246  -0.9174  -3.5579  -1.9758
 XN2  H63   H  HCH3  0   0.224  -2.1913  -4.7748  -2.0327
 XN2  H71   H  HCH3  0   0.222  -3.8888  -1.7943  -0.4782
 XN2  H72   H  HCH3  0   0.222  -3.4560  -3.4838  -0.2015
 XN2  H73   H  HCH3  0   0.252  -2.2113  -2.2405  -0.1774
 XN2  H81   H  HCH2  0   0.191  -2.0827   3.3111  -3.3479
 XN2  H82   H  HCH2  0   0.237  -0.9637   3.6972  -2.0393
 XN2  H91   H  HCH2  0   0.235   0.0479   3.9789  -4.2764
 XN2  H92   H  HCH2  0   0.200   0.9262   2.8253  -3.2662
 XN2  H101  H  HCH2  0   0.234  -3.0339   0.8232  -1.3129
 XN2  H102  H  HCH2  0   0.231  -2.9384   2.5570  -1.2051
 XN2  H11   H  HCH1  0   0.234  -1.1163   0.5702   0.2073
 XN2  HO2   H  HOH1  0   0.439  -1.2136   3.3579   0.5277
 XN2  H121  H  HCH2  0   0.237  -3.4956   0.6755   1.0446
 XN2  H122  H  HCH2  0   0.237  -3.3077   2.3970   1.2896
 XN2  H13   H  HCH1  0   0.240  -1.3897   1.8813   2.8830
 XN2  H141  H  HCH1  0   0.243  -4.1201   0.7207   3.5316
 XN2  H16   H  HCR6  0   0.243  -4.0477  -0.8904   5.1794
 XN2  H17   H  HCR6  0   0.250  -3.0902  -1.8457   7.2339
 XN2  H18   H  HCR6  0   0.250  -1.1701  -0.7414   8.3431
 XN2  H19   H  HCR6  0   0.248  -0.2397   1.3437   7.3814
 XN2  H20   H  HCR6  0   0.246  -1.1978   2.3016   5.3441
 XN2  HN4   H  HNH1  0   0.394   0.1320   0.4711   3.3731
 XN2  H22   H  HCR5  0   0.275  -0.5293  -2.3503   3.6484
 XN2  H23   H  HCR5  0   0.238   0.6449  -1.6157   5.5745
 XN2  HO4   H  HOH1  0   0.459   2.3321  -0.1580   5.3871
 XN2  H241  H  HCH2  0   0.258   3.1042  -2.6145   4.9097
 XN2  H242  H  HCH2  0   0.253   1.6864  -3.6511   4.8241
 XN2  H26   H  HCR6  0   0.246   4.0250  -3.9548   2.5496
 XN2  H27   H  HCR6  0   0.250   3.7541  -3.8727   0.0916
 XN2  H28   H  HCR6  0   0.248   1.8190  -2.7110  -0.9156
 XN2  H29   H  HCR6  0   0.272   0.1351  -1.6214   0.5169
 XN2  H311  H  HCH2  0   0.251   0.3188   1.3822  -6.7341
 XN2  H312  H  HCH2  0   0.251   0.6196   3.0740  -6.3766
 XN2  H33   H  HCR6  0   0.252   1.9385  -0.3270  -6.1749
 XN2  H36   H  HCR6  0   0.269   2.6457   3.7683  -5.0751
 XN2  H381  H  HCH2  0   0.230   6.3547   2.1735  -2.9461
 XN2  H382  H  HCH2  0   0.246   7.2794   2.6571  -4.4074
 XN2  H37   H  HCR6  0   0.270   4.2725  -0.9290  -5.5956
 XN2  H391  H  HCH3  0   0.224  -2.8764   3.4294   4.2292
 XN2  H392  H  HCH3  0   0.236  -4.1566   3.1560   3.0528
 XN2  H393  H  HCH3  0   0.240  -4.4559   2.8534   4.7569

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
 XN2  N1   C1    single    1.445  0.020  1.445
 XN2  N1   C9    single    1.447  0.020  1.447
 XN2  N1   C31   single    1.454  0.020  1.454
 XN2  C1   C2    single    1.528  0.020  1.528
 XN2  C1   H11A  single    0.970  0.020  1.090
 XN2  C1   H12   single    0.970  0.020  1.090
 XN2  C2   C3    single    1.531  0.020  1.531
 XN2  C2   N3    single    1.449  0.020  1.449
 XN2  C2   H2    single    0.970  0.020  1.090
 XN2  C3   O1    double    1.222  0.020  1.222
 XN2  C3   N2    single    1.341  0.020  1.341
 XN2  N2   C4    single    1.469  0.020  1.469
 XN2  N2   HN2   single    0.860  0.020  1.020
 XN2  C4   C5    single    1.528  0.020  1.528
 XN2  C4   C6    single    1.528  0.020  1.528
 XN2  C4   C7    single    1.529  0.020  1.529
 XN2  C5   H51   single    0.970  0.020  1.090
 XN2  C5   H52   single    0.970  0.020  1.090
 XN2  C5   H53   single    0.970  0.020  1.090
 XN2  C6   H61   single    0.970  0.020  1.090
 XN2  C6   H62   single    0.970  0.020  1.090
 XN2  C6   H63   single    0.970  0.020  1.090
 XN2  C7   H71   single    0.970  0.020  1.090
 XN2  C7   H72   single    0.970  0.020  1.090
 XN2  C7   H73   single    0.970  0.020  1.090
 XN2  N3   C8    single    1.449  0.020  1.449
 XN2  N3   C10   single    1.456  0.020  1.456
 XN2  C8   C9    single    1.514  0.020  1.514
 XN2  C8   H81   single    0.970  0.020  1.090
 XN2  C8   H82   single    0.970  0.020  1.090
 XN2  C9   H91   single    0.970  0.020  1.090
 XN2  C9   H92   single    0.970  0.020  1.090
 XN2  C10  C11   single    1.526  0.020  1.526
 XN2  C10  H101  single    0.970  0.020  1.090
 XN2  C10  H102  single    0.970  0.020  1.090
 XN2  C11  O2    single    1.414  0.020  1.414
 XN2  C11  C12   single    1.527  0.020  1.527
 XN2  C11  H11   single    0.970  0.020  1.090
 XN2  O2   HO2   single    0.850  0.020  0.980
 XN2  C12  C13   single    1.528  0.020  1.528
 XN2  C12  H121  single    0.970  0.020  1.090
 XN2  C12  H122  single    0.970  0.020  1.090
 XN2  C13  C14   single    1.549  0.020  1.549
 XN2  C13  C21   single    1.521  0.020  1.521
 XN2  C13  H13   single    0.970  0.020  1.090
 XN2  C14  C15   single    1.513  0.020  1.513
 XN2  C14  C39   single    1.527  0.020  1.527
 XN2  C14  H141  single    0.970  0.020  1.090
 XN2  C15  C16   aromatic  1.391  0.020  1.391
 XN2  C15  C20   aromatic  1.395  0.020  1.395
 XN2  C16  C17   aromatic  1.390  0.020  1.390
 XN2  C16  H16   single    0.930  0.020  1.080
 XN2  C17  C18   aromatic  1.387  0.020  1.387
 XN2  C17  H17   single    0.930  0.020  1.080
 XN2  C18  C19   aromatic  1.389  0.020  1.389
 XN2  C18  H18   single    0.930  0.020  1.080
 XN2  C19  C20   aromatic  1.387  0.020  1.387
 XN2  C19  H19   single    0.930  0.020  1.080
 XN2  C20  H20   single    0.930  0.020  1.080
 XN2  C21  O3    double    1.223  0.020  1.223
 XN2  C21  N4    single    1.342  0.020  1.342
 XN2  N4   C22   single    1.435  0.020  1.435
 XN2  N4   HN4   single    0.860  0.020  1.020
 XN2  C22  C23   single    1.540  0.020  1.540
 XN2  C22  C30   single    1.509  0.020  1.509
 XN2  C22  H22   single    0.970  0.020  1.090
 XN2  C23  O4    single    1.410  0.020  1.410
 XN2  C23  C24   single    1.537  0.020  1.537
 XN2  C23  H23   single    0.970  0.020  1.090
 XN2  O4   HO4   single    0.850  0.020  0.980
 XN2  C24  C25   single    1.505  0.020  1.505
 XN2  C24  H241  single    0.970  0.020  1.090
 XN2  C24  H242  single    0.970  0.020  1.090
 XN2  C25  C26   aromatic  1.385  0.020  1.385
 XN2  C25  C30   aromatic  1.391  0.020  1.391
 XN2  C26  C27   aromatic  1.393  0.020  1.393
 XN2  C26  H26   single    0.930  0.020  1.080
 XN2  C27  C28   aromatic  1.391  0.020  1.391
 XN2  C27  H27   single    0.930  0.020  1.080
 XN2  C28  C29   aromatic  1.392  0.020  1.392
 XN2  C28  H28   single    0.930  0.020  1.080
 XN2  C29  C30   aromatic  1.383  0.020  1.383
 XN2  C29  H29   single    0.930  0.020  1.080
 XN2  C31  C32   single    1.513  0.020  1.513
 XN2  C31  H311  single    0.970  0.020  1.090
 XN2  C31  H312  single    0.970  0.020  1.090
 XN2  C32  C33   aromatic  1.389  0.020  1.389
 XN2  C32  C36   aromatic  1.405  0.020  1.405
 XN2  C33  C37   aromatic  1.401  0.020  1.401
 XN2  C33  H33   single    0.930  0.020  1.080
 XN2  C34  C35   aromatic  1.386  0.020  1.386
 XN2  C34  O5    single    1.357  0.020  1.357
 XN2  C34  C37   aromatic  1.372  0.020  1.372
 XN2  C35  C36   aromatic  1.372  0.020  1.372
 XN2  C35  O6    single    1.357  0.020  1.357
 XN2  C36  H36   single    0.930  0.020  1.080
 XN2  O5   C38   single    1.420  0.020  1.420
 XN2  C38  O6    single    1.420  0.020  1.420
 XN2  C38  H381  single    0.970  0.020  1.090
 XN2  C38  H382  single    0.970  0.020  1.090
 XN2  C37  H37   single    0.930  0.020  1.080
 XN2  C39  H391  single    0.970  0.020  1.090
 XN2  C39  H392  single    0.970  0.020  1.090
 XN2  C39  H393  single    0.970  0.020  1.090

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
 XN2  C31   N1   C9    114.53  3.000
 XN2  C31   N1   C1    113.85  3.000
 XN2  C9    N1   C1    110.22  3.000
 XN2  H12   C1   H11A  107.41  3.000
 XN2  H12   C1   C2    108.67  3.000
 XN2  H11A  C1   C2    108.64  3.000
 XN2  H12   C1   N1    112.32  3.000
 XN2  H11A  C1   N1    109.19  3.000
 XN2  C2    C1   N1    110.51  3.000
 XN2  H2    C2   N3    111.74  3.000
 XN2  H2    C2   C3    109.86  3.000
 XN2  N3    C2   C3    109.11  3.000
 XN2  H2    C2   C1    107.65  3.000
 XN2  N3    C2   C1    110.21  3.000
 XN2  C3    C2   C1    108.19  3.000
 XN2  N2    C3   O1    124.59  3.000
 XN2  N2    C3   C2    114.71  3.000
 XN2  O1    C3   C2    120.69  3.000
 XN2  HN2   N2   C4    116.14  3.000
 XN2  HN2   N2   C3    116.27  3.000
 XN2  C4    N2   C3    126.62  3.000
 XN2  C7    C4   C6    110.70  3.000
 XN2  C7    C4   C5    109.37  3.000
 XN2  C6    C4   C5    109.24  3.000
 XN2  C7    C4   N2    109.91  3.000
 XN2  C6    C4   N2    111.34  3.000
 XN2  C5    C4   N2    106.18  3.000
 XN2  H53   C5   H52   108.32  3.000
 XN2  H53   C5   H51   107.95  3.000
 XN2  H52   C5   H51   107.68  3.000
 XN2  H53   C5   C4    111.46  3.000
 XN2  H52   C5   C4    111.31  3.000
 XN2  H51   C5   C4    109.98  3.000
 XN2  H63   C6   H62   108.01  3.000
 XN2  H63   C6   H61   107.92  3.000
 XN2  H62   C6   H61   108.55  3.000
 XN2  H63   C6   C4    109.54  3.000
 XN2  H62   C6   C4    111.70  3.000
 XN2  H61   C6   C4    111.01  3.000
 XN2  H73   C7   H72   107.70  3.000
 XN2  H73   C7   H71   107.87  3.000
 XN2  H72   C7   H71   107.99  3.000
 XN2  H73   C7   C4    112.09  3.000
 XN2  H72   C7   C4    110.30  3.000
 XN2  H71   C7   C4    110.74  3.000
 XN2  C10   N3   C8    112.77  3.000
 XN2  C10   N3   C2    114.83  3.000
 XN2  C8    N3   C2    111.72  3.000
 XN2  H82   C8   H81   107.09  3.000
 XN2  H82   C8   C9    108.86  3.000
 XN2  H81   C8   C9    108.96  3.000
 XN2  H82   C8   N3    108.90  3.000
 XN2  H81   C8   N3    111.82  3.000
 XN2  C9    C8   N3    111.09  3.000
 XN2  H92   C9   H91   107.24  3.000
 XN2  H92   C9   C8    109.04  3.000
 XN2  H91   C9   C8    109.10  3.000
 XN2  H92   C9   N1    112.60  3.000
 XN2  H91   C9   N1    109.22  3.000
 XN2  C8    C9   N1    109.56  3.000
 XN2  H102  C10  H101  104.92  3.000
 XN2  H102  C10  C11   109.55  3.000
 XN2  H101  C10  C11   108.19  3.000
 XN2  H102  C10  N3    110.52  3.000
 XN2  H101  C10  N3    111.04  3.000
 XN2  C11   C10  N3    112.33  3.000
 XN2  H11   C11  C12   109.69  3.000
 XN2  H11   C11  O2    105.14  3.000
 XN2  C12   C11  O2    111.60  3.000
 XN2  H11   C11  C10   107.44  3.000
 XN2  C12   C11  C10   110.81  3.000
 XN2  O2    C11  C10   111.89  3.000
 XN2  HO2   O2   C11   108.17  3.000
 XN2  H122  C12  H121  106.12  3.000
 XN2  H122  C12  C13   110.08  3.000
 XN2  H121  C12  C13   108.96  3.000
 XN2  H122  C12  C11   108.53  3.000
 XN2  H121  C12  C11   109.59  3.000
 XN2  C13   C12  C11   113.31  3.000
 XN2  H13   C13  C21   109.73  3.000
 XN2  H13   C13  C14   107.75  3.000
 XN2  C21   C13  C14   107.93  3.000
 XN2  H13   C13  C12   108.62  3.000
 XN2  C21   C13  C12   109.58  3.000
 XN2  C14   C13  C12   113.19  3.000
 XN2  H141  C14  C39   108.10  3.000
 XN2  H141  C14  C15   107.95  3.000
 XN2  C39   C14  C15   111.32  3.000
 XN2  H141  C14  C13   107.46  3.000
 XN2  C39   C14  C13   111.89  3.000
 XN2  C15   C14  C13   109.95  3.000
 XN2  C20   C15  C16   118.25  3.000
 XN2  C20   C15  C14   120.97  3.000
 XN2  C16   C15  C14   120.72  3.000
 XN2  H16   C16  C17   119.46  3.000
 XN2  H16   C16  C15   119.52  3.000
 XN2  C17   C16  C15   121.02  3.000
 XN2  H17   C17  C18   120.11  3.000
 XN2  H17   C17  C16   119.74  3.000
 XN2  C18   C17  C16   120.15  3.000
 XN2  H18   C18  C19   120.26  3.000
 XN2  H18   C18  C17   120.33  3.000
 XN2  C19   C18  C17   119.41  3.000
 XN2  H19   C19  C20   119.73  3.000
 XN2  H19   C19  C18   120.09  3.000
 XN2  C20   C19  C18   120.19  3.000
 XN2  H20   C20  C19   118.83  3.000
 XN2  H20   C20  C15   120.18  3.000
 XN2  C19   C20  C15   120.99  3.000
 XN2  N4    C21  O3    123.13  3.000
 XN2  N4    C21  C13   115.39  3.000
 XN2  O3    C21  C13   121.47  3.000
 XN2  HN4   N4   C22   117.00  3.000
 XN2  HN4   N4   C21   118.83  3.000
 XN2  C22   N4   C21   123.56  3.000
 XN2  H22   C22  C30   108.78  3.000
 XN2  H22   C22  C23   108.09  3.000
 XN2  C30   C22  C23   102.68  3.000
 XN2  H22   C22  N4    108.10  3.000
 XN2  C30   C22  N4    116.00  3.000
 XN2  C23   C22  N4    112.86  3.000
 XN2  H23   C23  C24   112.60  3.000
 XN2  H23   C23  O4    111.09  3.000
 XN2  C24   C23  O4    111.39  3.000
 XN2  H23   C23  C22   111.06  3.000
 XN2  C24   C23  C22   103.10  3.000
 XN2  O4    C23  C22   107.20  3.000
 XN2  HO4   O4   C23   108.51  3.000
 XN2  H242  C24  H241  107.08  3.000
 XN2  H242  C24  C25   110.27  3.000
 XN2  H241  C24  C25   114.17  3.000
 XN2  H242  C24  C23   109.84  3.000
 XN2  H241  C24  C23   112.51  3.000
 XN2  C25   C24  C23   102.95  3.000
 XN2  C30   C25  C26   120.19  3.000
 XN2  C30   C25  C24   109.86  3.000
 XN2  C26   C25  C24   129.95  3.000
 XN2  H26   C26  C27   120.25  3.000
 XN2  H26   C26  C25   120.84  3.000
 XN2  C27   C26  C25   118.91  3.000
 XN2  H27   C27  C28   119.76  3.000
 XN2  H27   C27  C26   119.63  3.000
 XN2  C28   C27  C26   120.61  3.000
 XN2  H28   C28  C29   119.47  3.000
 XN2  H28   C28  C27   120.12  3.000
 XN2  C29   C28  C27   120.41  3.000
 XN2  H29   C29  C30   121.46  3.000
 XN2  H29   C29  C28   119.93  3.000
 XN2  C30   C29  C28   118.61  3.000
 XN2  C29   C30  C25   121.27  3.000
 XN2  C29   C30  C22   129.07  3.000
 XN2  C25   C30  C22   109.64  3.000
 XN2  H312  C31  H311  106.74  3.000
 XN2  H312  C31  C32   109.46  3.000
 XN2  H311  C31  C32   109.20  3.000
 XN2  H312  C31  N1    107.38  3.000
 XN2  H311  C31  N1    107.68  3.000
 XN2  C32   C31  N1    115.98  3.000
 XN2  C36   C32  C33   119.70  3.000
 XN2  C36   C32  C31   119.84  3.000
 XN2  C33   C32  C31   120.44  3.000
 XN2  H33   C33  C37   118.44  3.000
 XN2  H33   C33  C32   119.27  3.000
 XN2  C37   C33  C32   122.29  3.000
 XN2  C37   C34  O5    129.06  3.000
 XN2  C37   C34  C35   121.59  3.000
 XN2  O5    C34  C35   109.33  3.000
 XN2  O6    C35  C36   128.63  3.000
 XN2  O6    C35  C34   109.25  3.000
 XN2  C36   C35  C34   122.10  3.000
 XN2  H36   C36  C35   121.26  3.000
 XN2  H36   C36  C32   121.15  3.000
 XN2  C35   C36  C32   117.59  3.000
 XN2  C38   O5   C34   105.79  3.000
 XN2  H382  C38  H381  110.49  3.000
 XN2  H382  C38  O6    109.83  3.000
 XN2  H381  C38  O6    109.84  3.000
 XN2  H382  C38  O5    109.83  3.000
 XN2  H381  C38  O5    109.86  3.000
 XN2  O6    C38  O5    106.93  3.000
 XN2  C38   O6   C35   105.82  3.000
 XN2  H37   C37  C34   121.93  3.000
 XN2  H37   C37  C33   121.33  3.000
 XN2  C34   C37  C33   116.73  3.000
 XN2  H393  C39  H392  107.37  3.000
 XN2  H393  C39  H391  107.75  3.000
 XN2  H392  C39  H391  107.60  3.000
 XN2  H393  C39  C14   110.56  3.000
 XN2  H392  C39  C14   111.77  3.000
 XN2  H391  C39  C14   111.60  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
 XN2  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 XN2  CONST_02  C18  C19  C20  C15     0.00   0.0  0
 XN2  CONST_03  C19  C20  C15  C16     0.00   0.0  0
 XN2  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 XN2  CONST_05  C20  C15  C16  C17     0.00   0.0  0
 XN2  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 XN2  CONST_07  C28  C27  C26  C25     0.00   0.0  0
 XN2  CONST_08  C28  C29  C30  C25     0.00   0.0  0
 XN2  CONST_09  C29  C30  C25  C26     0.00   0.0  0
 XN2  CONST_10  C29  C28  C27  C26     0.00   0.0  0
 XN2  CONST_11  C30  C25  C26  C27     0.00   0.0  0
 XN2  CONST_12  C30  C29  C28  C27     0.00   0.0  0
 XN2  CONST_13  C34  C37  C33  C32     0.00   0.0  0
 XN2  CONST_14  C34  C35  C36  C32     0.00   0.0  0
 XN2  CONST_15  C35  C36  C32  C33     0.00   0.0  0
 XN2  CONST_16  C35  C34  C37  C33     0.00   0.0  0
 XN2  CONST_17  C37  C33  C32  C36     0.00   0.0  0
 XN2  CONST_18  C37  C34  C35  C36     0.00   0.0  0
 XN2  CONST_19  C17  C16  C15  C14   180.00   0.0  0
 XN2  CONST_20  C19  C20  C15  C14   180.00   0.0  0
 XN2  CONST_21  C37  C33  C32  C31   180.00   0.0  0
 XN2  CONST_22  C35  C36  C32  C31   180.00   0.0  0
 XN2  CONST_23  H17  C17  C16  C15   180.00   0.0  0
 XN2  CONST_24  H19  C19  C20  C15   180.00   0.0  0
 XN2  CONST_25  H20  C20  C15  C16   180.00   0.0  0
 XN2  CONST_26  H18  C18  C17  C16   180.00   0.0  0
 XN2  CONST_27  H16  C16  C17  C18   180.00   0.0  0
 XN2  CONST_28  H29  C29  C30  C22     0.00   0.0  0
 XN2  CONST_29  H26  C26  C25  C24     0.00   0.0  0
 XN2  CONST_30  H27  C27  C26  C25   180.00   0.0  0
 XN2  CONST_31  H28  C28  C27  C26   180.00   0.0  0
 XN2  CONST_32  H37  C37  C33  C32   180.00   0.0  0
 XN2  CONST_33  H36  C36  C32  C33   180.00   0.0  0
 XN2  CONST_34  H33  C33  C37  C34   180.00   0.0  0
 XN2  CONST_35  C4   N2   C3   C2    180.00   0.0  0
 XN2  CONST_36  C22  N4   C21  C13   180.00   0.0  0
 XN2  CONST_37  C22  N4   C21  O3      0.00   0.0  0
 XN2  CONST_38  HN2  N2   C3   C2      0.00   0.0  0
 XN2  CONST_39  C4   N2   C3   O1      0.00   0.0  0
 XN2  CONST_40  HN4  N4   C21  C13     0.00   0.0  0
 XN2  Var_01    N3   C8   C9   N1     57.65  30.0  1
 XN2  Var_02    C8   C9   N1   C1    -59.69  30.0  1
 XN2  Var_03    C9   N1   C1   C2     59.41  30.0  1
 XN2  Var_04    C9   C8   N3   C2    -55.74  30.0  1
 XN2  Var_05    C26  C25  C24  C23   160.21  30.0  1
 XN2  Var_06    O6   C38  O5   C34   -16.51  30.0  1
 XN2  Var_07    O5   C38  O6   C35    16.54  30.0  1
 XN2  Var_08    C37  C34  O5   C38  -171.59  30.0  1
 XN2  Var_09    C33  C32  C31  N1     92.40  30.0  2
 XN2  Var_10    C32  C31  N1   C1    -61.89  30.0  3
 XN2  Var_11    C11  C10  N3   C2    122.72  30.0  3
 XN2  Var_12    C5   C4   N2   C3   -179.04  30.0  3
 XN2  Var_13    H51  C5   C4   N2   -178.64  30.0  3
 XN2  Var_14    H61  C6   C4   N2    -55.86  30.0  3
 XN2  Var_15    H71  C7   C4   N2     56.34  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
 XN2  chir_01  C2   C1   C3   N3   negativ
 XN2  chir_02  C11  O2   C12  C10  negativ
 XN2  chir_03  C13  C12  C14  C21  negativ
 XN2  chir_04  C14  C13  C15  C39  negativ
 XN2  chir_05  C22  N4   C23  C30  positiv
 XN2  chir_06  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
 XN2  plan-1  C14  0.020
 XN2  plan-1  C15  0.020
 XN2  plan-1  C16  0.020
 XN2  plan-1  C17  0.020
 XN2  plan-1  C18  0.020
 XN2  plan-1  C19  0.020
 XN2  plan-1  C20  0.020
 XN2  plan-1  H16  0.020
 XN2  plan-1  H17  0.020
 XN2  plan-1  H18  0.020
 XN2  plan-1  H19  0.020
 XN2  plan-1  H20  0.020
 XN2  plan-2  C22  0.020
 XN2  plan-2  C24  0.020
 XN2  plan-2  C25  0.020
 XN2  plan-2  C26  0.020
 XN2  plan-2  C27  0.020
 XN2  plan-2  C28  0.020
 XN2  plan-2  C29  0.020
 XN2  plan-2  C30  0.020
 XN2  plan-2  H26  0.020
 XN2  plan-2  H27  0.020
 XN2  plan-2  H28  0.020
 XN2  plan-2  H29  0.020
 XN2  plan-3  C31  0.020
 XN2  plan-3  C32  0.020
 XN2  plan-3  C33  0.020
 XN2  plan-3  C34  0.020
 XN2  plan-3  C35  0.020
 XN2  plan-3  C36  0.020
 XN2  plan-3  O5   0.020
 XN2  plan-3  O6   0.020
 XN2  plan-3  C37  0.020
 XN2  plan-3  H33  0.020
 XN2  plan-3  H36  0.020
 XN2  plan-3  H37  0.020
 XN2  plan-4  C2   0.020
 XN2  plan-4  C3   0.020
 XN2  plan-4  O1   0.020
 XN2  plan-4  N2   0.020
 XN2  plan-4  C4   0.020
 XN2  plan-4  HN2  0.020
 XN2  plan-5  C13  0.020
 XN2  plan-5  C21  0.020
 XN2  plan-5  O3   0.020
 XN2  plan-5  N4   0.020
 XN2  plan-5  C22  0.020
 XN2  plan-5  HN4  0.020

