# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 04:42:52 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4
#
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
 X24  X24  'tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate'  ligand  75  37  .  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_X24
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
 X24  C1    C  CH3   0  -0.673   9.5752   1.1616  -0.2582
 X24  C2    C  CT    0   0.192   8.4168   1.3290  -1.2355
 X24  C3    C  CH3   0  -0.669   7.8329   2.7359  -1.1819
 X24  C4    C  CH3   0  -0.660   8.8900   1.0177  -2.6503
 X24  O5    O  O2    0  -0.507   7.3894   0.3291  -1.0092
 X24  C6    C  C     0   0.757   6.7409   0.2116   0.1515
 X24  O7    O  O     0  -0.525   6.8809   0.9393   1.1153
 X24  N8    N  NH1   0  -0.663   5.8836  -0.8273   0.1042
 X24  C9    C  CH2   0  -0.231   5.1453  -1.2779   1.2625
 X24  C10   C  CH1   0  -0.280   3.8962  -2.0552   0.8669
 X24  C11   C  CH2   0  -0.421   3.2345  -2.6352   2.1150
 X24  C12   C  CH2   0  -0.424   1.9629  -3.4040   1.7807
 X24  C13   C  CH1   0  -0.256   0.9651  -2.5432   1.0103
 X24  C14   C  CH2   0  -0.253  -0.2865  -3.3559   0.6925
 X24  N15   N  NH1   0  -0.627  -1.3652  -2.5266   0.1953
 X24  C16   C  C     0   0.483  -2.6373  -2.6269   0.5977
 X24  O17   O  O     0  -0.478  -3.0579  -3.4624   1.3844
 X24  C18   C  CR6   0   0.055  -3.5502  -1.5760   0.0361
 X24  C19   C  CR16  0  -0.363  -3.2675  -0.2606   0.2695
 X24  C20   C  CR6   0   0.225  -4.1808   0.7443  -0.1427
 X24  N21   N  N     0  -0.461  -5.2938   0.4483  -0.7633
 X24  C22   C  CR66  0   0.194  -5.5890  -0.8432  -1.0280
 X24  C23   C  CR16  0  -0.297  -6.7904  -1.1187  -1.7206
 X24  C24   C  CR16  0  -0.257  -7.1357  -2.4072  -2.0223
 X24  C25   C  CR16  0  -0.247  -6.2968  -3.4754  -1.6463
 X24  C26   C  CR16  0  -0.331  -5.1298  -3.2399  -0.9699
 X24  C27   C  CR66  0   0.072  -4.7487  -1.9191  -0.6425
 X24  C28   C  CR6   0   0.055  -3.9183   2.1678   0.1508
 X24  C29   C  CR16  0  -0.270  -4.9769   3.0738   0.2301
 X24  C30   C  CR16  0  -0.277  -4.7520   4.4072   0.5287
 X24  C31   C  CR6   0   0.075  -3.4613   4.8843   0.7465
 X24  C32   C  CH2   0  -0.331  -3.1894   6.3377   1.0408
 X24  N33   N  NH2   0  -0.795  -4.3196   6.9986   1.6653
 X24  C34   C  CR16  0  -0.284  -2.4047   3.9817   0.6592
 X24  C35   C  CR16  0  -0.306  -2.6254   2.6460   0.3660
 X24  C36   C  CH2   0  -0.431   1.6246  -1.9669  -0.2427
 X24  C37   C  CH2   0  -0.408   2.9020  -1.2004   0.0854
 X24  H11C  H  HCH3  0   0.246   9.3092   1.4444   0.7575
 X24  H12C  H  HCH3  0   0.234   9.9363   0.1317  -0.2530
 X24  H13C  H  HCH3  0   0.233  10.4029   1.7970  -0.5761
 X24  H31C  H  HCH3  0   0.232   8.5963   3.4510  -1.4919
 X24  H32C  H  HCH3  0   0.234   6.9898   2.8366  -1.8678
 X24  H33C  H  HCH3  0   0.245   7.5055   3.0094  -0.1814
 X24  H41C  H  HCH3  0   0.237   9.2934   0.0062  -2.7194
 X24  H42C  H  HCH3  0   0.237   8.0775   1.1157  -3.3715
 X24  H43C  H  HCH3  0   0.230   9.6789   1.7117  -2.9395
 X24  H8    H  HNH1  0   0.392   5.9344  -1.4489  -0.6879
 X24  H91C  H  HCH2  0   0.232   5.7761  -1.9063   1.9026
 X24  H92C  H  HCH2  0   0.233   4.8560  -0.4086   1.8555
 X24  H10   H  HCH1  0   0.223   4.2012  -2.8994   0.2323
 X24  H111  H  HCH2  0   0.233   3.9371  -3.2898   2.6381
 X24  H112  H  HCH2  0   0.214   2.9971  -1.8214   2.8105
 X24  H371  H  HCH2  0   0.211   2.6490  -0.3141   0.6793
 X24  H372  H  HCH2  0   0.234   3.3558  -0.8335  -0.8379
 X24  H121  H  HCH2  0   0.215   2.2194  -4.2876   1.1848
 X24  H122  H  HCH2  0   0.234   1.5010  -3.7733   2.7002
 X24  H13   H  HCH1  0   0.226   0.6653  -1.7084   1.6571
 X24  H141  H  HCH2  0   0.238  -0.0504  -4.1388  -0.0362
 X24  H142  H  HCH2  0   0.254  -0.6420  -3.8545   1.5937
 X24  H361  H  HCH2  0   0.216   1.8523  -2.7849  -0.9365
 X24  H362  H  HCH2  0   0.228   0.9404  -1.2983  -0.7737
 X24  H15   H  HNH1  0   0.409  -1.1585  -1.8726  -0.5431
 X24  H19   H  HCR6  0   0.275  -2.3743   0.0111   0.8159
 X24  H23   H  HCR6  0   0.263  -7.4215  -0.2863  -2.0048
 X24  H24   H  HCR6  0   0.266  -8.0553  -2.6121  -2.5545
 X24  H25   H  HCR6  0   0.267  -6.5801  -4.4896  -1.8939
 X24  H26   H  HCR6  0   0.260  -4.4998  -4.0722  -0.6882
 X24  H29   H  HCR6  0   0.251  -5.9881   2.7248   0.0684
 X24  H35   H  HCR6  0   0.251  -1.7724   1.9834   0.2952
 X24  H30   H  HCR6  0   0.251  -5.5890   5.0884   0.6044
 X24  H321  H  HCH2  0   0.217  -2.2574   6.4043   1.6185
 X24  H322  H  HCH2  0   0.246  -2.9851   6.8454   0.0929
 X24  H34   H  HCR6  0   0.251  -1.3903   4.3254   0.8256
 X24  H331  H  HNH2  0   0.345  -4.4191   6.6723   2.6185
 X24  H332  H  HNH2  0   0.356  -4.1334   7.9908   1.7273

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
 X24  C1   C2    single    1.525  0.020  1.525
 X24  C2   C3    single    1.524  0.020  1.524
 X24  C2   C4    single    1.524  0.020  1.524
 X24  C2   O5    single    1.451  0.020  1.451
 X24  O5   C6    single    1.335  0.020  1.335
 X24  C6   O7    double    1.216  0.020  1.216
 X24  C6   N8    single    1.348  0.020  1.348
 X24  N8   C9    single    1.446  0.020  1.446
 X24  C9   C10   single    1.523  0.020  1.523
 X24  C10  C11   single    1.527  0.020  1.527
 X24  C10  C37   single    1.526  0.020  1.526
 X24  C11  C12   single    1.523  0.020  1.523
 X24  C12  C13   single    1.526  0.020  1.526
 X24  C13  C14   single    1.526  0.020  1.526
 X24  C13  C36   single    1.529  0.020  1.529
 X24  C14  N15   single    1.449  0.020  1.449
 X24  N15  C16   single    1.338  0.020  1.338
 X24  C16  O17   double    1.222  0.020  1.222
 X24  C16  C18   single    1.501  0.020  1.501
 X24  C18  C19   aromatic  1.366  0.020  1.366
 X24  C18  C27   aromatic  1.419  0.020  1.419
 X24  C19  C20   aromatic  1.419  0.020  1.419
 X24  C20  N21   aromatic  1.308  0.020  1.308
 X24  C20  C28   single    1.477  0.020  1.477
 X24  N21  C22   aromatic  1.351  0.020  1.351
 X24  C22  C23   aromatic  1.414  0.020  1.414
 X24  C22  C27   aromatic  1.419  0.020  1.419
 X24  C23  C24   aromatic  1.368  0.020  1.368
 X24  C24  C25   aromatic  1.409  0.020  1.409
 X24  C25  C26   aromatic  1.369  0.020  1.369
 X24  C26  C27   aromatic  1.413  0.020  1.413
 X24  C28  C29   aromatic  1.396  0.020  1.396
 X24  C28  C35   aromatic  1.395  0.020  1.395
 X24  C29  C30   aromatic  1.385  0.020  1.385
 X24  C30  C31   aromatic  1.393  0.020  1.393
 X24  C31  C32   single    1.508  0.020  1.508
 X24  C31  C34   aromatic  1.392  0.020  1.392
 X24  C32  N33   single    1.451  0.020  1.451
 X24  C34  C35   aromatic  1.385  0.020  1.385
 X24  C36  C37   single    1.525  0.020  1.525
 X24  C1   H11C  single    0.970  0.020  1.090
 X24  C1   H12C  single    0.970  0.020  1.090
 X24  C1   H13C  single    0.970  0.020  1.090
 X24  C3   H31C  single    0.970  0.020  1.090
 X24  C3   H32C  single    0.970  0.020  1.090
 X24  C3   H33C  single    0.970  0.020  1.090
 X24  C4   H41C  single    0.970  0.020  1.090
 X24  C4   H42C  single    0.970  0.020  1.090
 X24  C4   H43C  single    0.970  0.020  1.090
 X24  N8   H8    single    0.860  0.020  1.020
 X24  C9   H91C  single    0.970  0.020  1.090
 X24  C9   H92C  single    0.970  0.020  1.090
 X24  C10  H10   single    0.970  0.020  1.090
 X24  C11  H111  single    0.970  0.020  1.090
 X24  C11  H112  single    0.970  0.020  1.090
 X24  C37  H371  single    0.970  0.020  1.090
 X24  C37  H372  single    0.970  0.020  1.090
 X24  C12  H121  single    0.970  0.020  1.090
 X24  C12  H122  single    0.970  0.020  1.090
 X24  C13  H13   single    0.970  0.020  1.090
 X24  C14  H141  single    0.970  0.020  1.090
 X24  C14  H142  single    0.970  0.020  1.090
 X24  C36  H361  single    0.970  0.020  1.090
 X24  C36  H362  single    0.970  0.020  1.090
 X24  N15  H15   single    0.860  0.020  1.020
 X24  C19  H19   single    0.930  0.020  1.080
 X24  C23  H23   single    0.930  0.020  1.080
 X24  C24  H24   single    0.930  0.020  1.080
 X24  C25  H25   single    0.930  0.020  1.080
 X24  C26  H26   single    0.930  0.020  1.080
 X24  C29  H29   single    0.930  0.020  1.080
 X24  C35  H35   single    0.930  0.020  1.080
 X24  C30  H30   single    0.930  0.020  1.080
 X24  C32  H321  single    0.970  0.020  1.090
 X24  C32  H322  single    0.970  0.020  1.090
 X24  C34  H34   single    0.930  0.020  1.080
 X24  N33  H331  single    0.890  0.020  1.040
 X24  N33  H332  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
 X24  H13C  C1   H12C  107.46  3.000
 X24  H13C  C1   H11C  107.84  3.000
 X24  H12C  C1   H11C  108.78  3.000
 X24  H13C  C1   C2    109.01  3.000
 X24  H12C  C1   C2    110.98  3.000
 X24  H11C  C1   C2    112.60  3.000
 X24  O5    C2   C4    102.93  3.000
 X24  O5    C2   C3    111.06  3.000
 X24  C4    C2   C3    109.89  3.000
 X24  O5    C2   C1    111.24  3.000
 X24  C4    C2   C1    109.67  3.000
 X24  C3    C2   C1    111.70  3.000
 X24  H33C  C3   H32C  108.81  3.000
 X24  H33C  C3   H31C  107.89  3.000
 X24  H32C  C3   H31C  107.55  3.000
 X24  H33C  C3   C2    112.32  3.000
 X24  H32C  C3   C2    111.04  3.000
 X24  H31C  C3   C2    109.08  3.000
 X24  H43C  C4   H42C  107.84  3.000
 X24  H43C  C4   H41C  107.81  3.000
 X24  H42C  C4   H41C  108.47  3.000
 X24  H43C  C4   C2    109.94  3.000
 X24  H42C  C4   C2    111.36  3.000
 X24  H41C  C4   C2    111.29  3.000
 X24  C6    O5   C2    122.69  3.000
 X24  N8    C6   O7    124.23  3.000
 X24  N8    C6   O5    110.26  3.000
 X24  O7    C6   O5    125.50  3.000
 X24  H8    N8   C9    117.58  3.000
 X24  H8    N8   C6    118.09  3.000
 X24  C9    N8   C6    122.48  3.000
 X24  H92C  C9   H91C  106.96  3.000
 X24  H92C  C9   C10   109.28  3.000
 X24  H91C  C9   C10   109.33  3.000
 X24  H92C  C9   N8    108.81  3.000
 X24  H91C  C9   N8    110.64  3.000
 X24  C10   C9   N8    111.70  3.000
 X24  H10   C10  C37   108.37  3.000
 X24  H10   C10  C11   107.48  3.000
 X24  C37   C10  C11   110.42  3.000
 X24  H10   C10  C9    108.31  3.000
 X24  C37   C10  C9    112.41  3.000
 X24  C11   C10  C9    109.68  3.000
 X24  H112  C11  H111  106.26  3.000
 X24  H112  C11  C12   109.46  3.000
 X24  H111  C11  C12   109.83  3.000
 X24  H112  C11  C10   109.29  3.000
 X24  H111  C11  C10   109.87  3.000
 X24  C12   C11  C10   111.97  3.000
 X24  H122  C12  H121  106.48  3.000
 X24  H122  C12  C13   109.80  3.000
 X24  H121  C12  C13   109.46  3.000
 X24  H122  C12  C11   109.79  3.000
 X24  H121  C12  C11   109.32  3.000
 X24  C13   C12  C11   111.83  3.000
 X24  H13   C13  C36   108.30  3.000
 X24  H13   C13  C14   107.68  3.000
 X24  C36   C13  C14   112.59  3.000
 X24  H13   C13  C12   108.05  3.000
 X24  C36   C13  C12   110.13  3.000
 X24  C14   C13  C12   109.93  3.000
 X24  H142  C14  H141  107.07  3.000
 X24  H142  C14  N15   107.63  3.000
 X24  H141  C14  N15   109.96  3.000
 X24  H142  C14  C13   109.83  3.000
 X24  H141  C14  C13   110.03  3.000
 X24  N15   C14  C13   112.17  3.000
 X24  H15   N15  C16   117.65  3.000
 X24  H15   N15  C14   118.04  3.000
 X24  C16   N15  C14   124.19  3.000
 X24  C18   C16  O17   120.68  3.000
 X24  C18   C16  N15   114.41  3.000
 X24  O17   C16  N15   124.88  3.000
 X24  C27   C18  C19   119.30  3.000
 X24  C27   C18  C16   121.54  3.000
 X24  C19   C18  C16   118.98  3.000
 X24  H19   C19  C20   120.02  3.000
 X24  H19   C19  C18   119.95  3.000
 X24  C20   C19  C18   119.95  3.000
 X24  C28   C20  N21   117.61  3.000
 X24  C28   C20  C19   120.69  3.000
 X24  N21   C20  C19   121.68  3.000
 X24  C22   N21  C20   119.67  3.000
 X24  C27   C22  C23   119.25  3.000
 X24  C27   C22  N21   122.85  3.000
 X24  C23   C22  N21   117.90  3.000
 X24  H23   C23  C24   121.29  3.000
 X24  H23   C23  C22   118.30  3.000
 X24  C24   C23  C22   120.41  3.000
 X24  H24   C24  C25   119.58  3.000
 X24  H24   C24  C23   120.09  3.000
 X24  C25   C24  C23   120.33  3.000
 X24  H25   C25  C26   119.84  3.000
 X24  H25   C25  C24   119.58  3.000
 X24  C26   C25  C24   120.58  3.000
 X24  H26   C26  C27   120.14  3.000
 X24  H26   C26  C25   119.53  3.000
 X24  C27   C26  C25   120.33  3.000
 X24  C26   C27  C22   119.09  3.000
 X24  C26   C27  C18   124.36  3.000
 X24  C22   C27  C18   116.53  3.000
 X24  C35   C28  C29   118.14  3.000
 X24  C35   C28  C20   121.72  3.000
 X24  C29   C28  C20   120.14  3.000
 X24  H29   C29  C30   119.64  3.000
 X24  H29   C29  C28   119.41  3.000
 X24  C30   C29  C28   120.94  3.000
 X24  H30   C30  C31   119.35  3.000
 X24  H30   C30  C29   119.72  3.000
 X24  C31   C30  C29   120.92  3.000
 X24  C34   C31  C32   120.02  3.000
 X24  C34   C31  C30   118.12  3.000
 X24  C32   C31  C30   121.85  3.000
 X24  H322  C32  H321  105.61  3.000
 X24  H322  C32  N33   107.88  3.000
 X24  H321  C32  N33   114.01  3.000
 X24  H322  C32  C31   108.17  3.000
 X24  H321  C32  C31   108.31  3.000
 X24  N33   C32  C31   112.50  3.000
 X24  H332  N33  H331  106.06  3.000
 X24  H332  N33  C32   109.26  3.000
 X24  H331  N33  C32   109.58  3.000
 X24  H34   C34  C35   119.17  3.000
 X24  H34   C34  C31   119.67  3.000
 X24  C35   C34  C31   121.16  3.000
 X24  H35   C35  C34   118.59  3.000
 X24  H35   C35  C28   120.69  3.000
 X24  C34   C35  C28   120.72  3.000
 X24  H362  C36  H361  106.18  3.000
 X24  H362  C36  C37   108.73  3.000
 X24  H361  C36  C37   109.70  3.000
 X24  H362  C36  C13   111.00  3.000
 X24  H361  C36  C13   109.08  3.000
 X24  C37   C36  C13   111.99  3.000
 X24  H372  C37  H371  106.39  3.000
 X24  H372  C37  C36   109.57  3.000
 X24  H371  C37  C36   109.23  3.000
 X24  H372  C37  C10   110.51  3.000
 X24  H371  C37  C10   109.00  3.000
 X24  C36   C37  C10   111.97  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
 X24  CONST_01  N21   C20  C19  C18     0.00   0.0  0
 X24  CONST_02  C28   C20  C19  C18   180.00   0.0  0
 X24  CONST_03  N21   C22  C27  C18     0.00   0.0  0
 X24  CONST_04  C23   C22  C27  C18   180.00   0.0  0
 X24  CONST_05  C25   C26  C27  C18   180.00   0.0  0
 X24  CONST_06  C22   C27  C18  C19     0.00   0.0  0
 X24  CONST_07  C26   C27  C18  C19   180.00   0.0  0
 X24  CONST_08  C22   N21  C20  C19     0.00   0.0  0
 X24  CONST_11  C27   C18  C19  C20     0.00   0.0  0
 X24  CONST_12  C23   C22  N21  C20   180.00   0.0  0
 X24  CONST_13  C27   C22  N21  C20     0.00   0.0  0
 X24  CONST_14  C30   C29  C28  C20   180.00   0.0  0
 X24  CONST_15  C34   C35  C28  C20   180.00   0.0  0
 X24  CONST_18  C24   C23  C22  N21   180.00   0.0  0
 X24  CONST_19  C26   C27  C22  N21   180.00   0.0  0
 X24  CONST_20  C28   C20  N21  C22   180.00   0.0  0
 X24  CONST_21  C25   C24  C23  C22     0.00   0.0  0
 X24  CONST_22  C25   C26  C27  C22     0.00   0.0  0
 X24  CONST_23  C26   C27  C22  C23     0.00   0.0  0
 X24  CONST_24  C26   C25  C24  C23     0.00   0.0  0
 X24  CONST_25  C27   C22  C23  C24     0.00   0.0  0
 X24  CONST_26  C27   C26  C25  C24     0.00   0.0  0
 X24  CONST_27  C31   C30  C29  C28     0.00   0.0  0
 X24  CONST_28  C31   C34  C35  C28     0.00   0.0  0
 X24  CONST_29  C34   C35  C28  C29     0.00   0.0  0
 X24  CONST_30  C34   C31  C30  C29     0.00   0.0  0
 X24  CONST_31  C35   C28  C29  C30     0.00   0.0  0
 X24  CONST_32  C35   C34  C31  C30     0.00   0.0  0
 X24  CONST_33  C20   C19  C18  C16   180.00   0.0  0
 X24  CONST_34  C22   C27  C18  C16   180.00   0.0  0
 X24  CONST_35  C26   C27  C18  C16     0.00   0.0  0
 X24  CONST_36  C32   C31  C30  C29   180.00   0.0  0
 X24  CONST_37  C35   C34  C31  C32   180.00   0.0  0
 X24  CONST_38  H26   C26  C27  C18     0.00   0.0  0
 X24  CONST_39  H29   C29  C28  C20     0.00   0.0  0
 X24  CONST_40  H35   C35  C28  C20     0.00   0.0  0
 X24  CONST_41  H19   C19  C20  N21   180.00   0.0  0
 X24  CONST_42  H23   C23  C22  N21     0.00   0.0  0
 X24  CONST_43  H24   C24  C23  C22   180.00   0.0  0
 X24  CONST_44  H25   C25  C24  C23   180.00   0.0  0
 X24  CONST_45  H30   C30  C29  C28   180.00   0.0  0
 X24  CONST_46  H34   C34  C35  C28   180.00   0.0  0
 X24  CONST_47  C18   C16  N15  C14   180.00   0.0  0
 X24  CONST_48  H15   N15  C16  C18     0.00   0.0  0
 X24  CONST_49  O17   C16  N15  C14     0.00   0.0  0
 X24  Var_01    C13   C12  C11  C10   -55.91  30.0  1
 X24  Var_02    C13   C36  C37  C10    55.27  30.0  1
 X24  Var_03    C19   C18  C16  N15   -58.36  30.0  2
 X24  Var_04    N33   C32  C31  C30    26.79  30.0  2
 X24  Var_05    C10   C9   N8   C6    157.74  30.0  3
 X24  Var_06    C16   N15  C14  C13  -135.37  30.0  3
 X24  Var_07    H331  N33  C32  C31    71.73  30.0  3
 X24  Var_08    O7    C6   O5   C2      3.33  30.0  3
 X24  Var_09    C9    N8   C6   O5    173.54  30.0  2
 X24  Var_10    H31C  C3   C2   C1     63.01  30.0  3
 X24  Var_11    H41C  C4   C2   C1     58.05  30.0  3
 X24  Var_12    H11C  C1   C2   C3     53.63  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
 X24  chir_01  C10  C9   C11  C37  negativ
 X24  chir_02  C13  C36  C14  C12  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
 X24  plan-1  C20  0.020
 X24  plan-1  C28  0.020
 X24  plan-1  C29  0.020
 X24  plan-1  C30  0.020
 X24  plan-1  C31  0.020
 X24  plan-1  C32  0.020
 X24  plan-1  C34  0.020
 X24  plan-1  C35  0.020
 X24  plan-1  H29  0.020
 X24  plan-1  H35  0.020
 X24  plan-1  H30  0.020
 X24  plan-1  H34  0.020
 X24  plan-2  C16  0.020
 X24  plan-2  C18  0.020
 X24  plan-2  C19  0.020
 X24  plan-2  C20  0.020
 X24  plan-2  N21  0.020
 X24  plan-2  C22  0.020
 X24  plan-2  C23  0.020
 X24  plan-2  C24  0.020
 X24  plan-2  C25  0.020
 X24  plan-2  C26  0.020
 X24  plan-2  C27  0.020
 X24  plan-2  C28  0.020
 X24  plan-2  H19  0.020
 X24  plan-2  H23  0.020
 X24  plan-2  H24  0.020
 X24  plan-2  H25  0.020
 X24  plan-2  H26  0.020
 X24  plan-3  C14  0.020
 X24  plan-3  N15  0.020
 X24  plan-3  C16  0.020
 X24  plan-3  O17  0.020
 X24  plan-3  C18  0.020
 X24  plan-3  H15  0.020
 X24  plan-4  O5   0.020
 X24  plan-4  C6   0.020
 X24  plan-4  O7   0.020
 X24  plan-4  N8   0.020

