# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:35:21 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: (2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc(cc2)C34CC5CC(CC(C5)C3)C4
#
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
 J53  J53  '(2S)-2-{4-butoxy-3-[({4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]benzoyl}amino)methyl]benzyl}butanoic acid'  ligand  81  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J53
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
 J53  O4   O  O     0  -0.448  -5.9336   2.8257  -2.4690
 J53  C31  C  C     0   0.556  -5.3139   3.2239  -1.5125
 J53  O3   O  OH1   0  -0.586  -4.0601   3.6523  -1.5911
 J53  C29  C  CH1   0  -0.350  -5.8845   3.3207  -0.1180
 J53  C30  C  CH2   0  -0.427  -6.9589   4.4201  -0.1006
 J53  C32  C  CH3   0  -0.673  -7.4179   4.7842   1.3042
 J53  C26  C  CH2   0  -0.508  -6.4397   1.9552   0.3086
 J53  C25  C  CR6   0   0.120  -5.3964   0.8718   0.3059
 J53  C24  C  CR16  0  -0.308  -5.3033  -0.0533  -0.7229
 J53  C23  C  CR16  0  -0.365  -4.3204  -1.0382  -0.7287
 J53  C21  C  CR6   0   0.354  -3.4038  -1.1128   0.3137
 J53  O1   O  O2    0  -0.465  -2.4291  -2.0345   0.4011
 J53  C34  C  CH2   0  -0.169  -2.1665  -2.8829  -0.7044
 J53  C33  C  CH2   0  -0.448  -0.8611  -3.6051  -0.4456
 J53  C28  C  CH2   0  -0.429  -0.5114  -4.5658  -1.5754
 J53  C27  C  CH3   0  -0.659   0.8243  -5.2602  -1.3499
 J53  C22  C  CR16  0  -0.358  -4.4645   0.7811   1.3404
 J53  C20  C  CR6   0   0.018  -3.4768  -0.1887   1.3690
 J53  C19  C  CH2   0  -0.347  -2.5130  -0.2595   2.5221
 J53  N    N  NH1   0  -0.628  -1.1397  -0.0989   2.0995
 J53  C3   C  C     0   0.532  -0.1592  -0.9618   2.4099
 J53  O2   O  O     0  -0.495  -0.2907  -1.8734   3.2167
 J53  C1   C  CR6   0  -0.062   1.1447  -0.7275   1.7239
 J53  C4   C  CR16  0  -0.271   1.2303  -0.3009   0.4003
 J53  C8   C  CR16  0  -0.307   2.4647  -0.1360  -0.2045
 J53  C6   C  CR6   0   0.226   3.6570  -0.3647   0.4873
 J53  C5   C  CR16  0  -0.339   3.5546  -0.7972   1.8090
 J53  C2   C  CR16  0  -0.251   2.3215  -0.9926   2.4128
 J53  C7   C  CT    0  -0.180   4.9899  -0.1595  -0.2099
 J53  C41  C  CH2   0  -0.429   6.1827  -0.2990   0.7487
 J53  C37  C  CH1   0  -0.244   7.5059  -0.0867   0.0109
 J53  C40  C  CH2   0  -0.417   7.6419  -1.1374  -1.0913
 J53  C39  C  CH2   0  -0.416   7.5338   1.3136  -0.6001
 J53  C38  C  CH1   0  -0.246   6.3725   1.4525  -1.5835
 J53  C9   C  CH2   0  -0.406   5.0504   1.2474  -0.8407
 J53  C42  C  CH2   0  -0.418   6.5021   0.4032  -2.6894
 J53  C12  C  CH1   0  -0.248   6.4766  -0.9962  -2.0725
 J53  C11  C  CH2   0  -0.397   5.1533  -1.2055  -1.3326
 J53  H1   H  HOH1  0   0.477  -3.7517   3.6011  -2.5089
 J53  H2   H  HCH1  0   0.259  -5.0834   3.6069   0.5697
 J53  H3   H  HCH2  0   0.242  -6.5623   5.3183  -0.5816
 J53  H4   H  HCH2  0   0.231  -7.8114   4.0968  -0.7038
 J53  H5   H  HCH3  0   0.239  -8.1606   5.5811   1.2690
 J53  H6   H  HCH3  0   0.229  -7.8714   3.9396   1.8225
 J53  H7   H  HCH3  0   0.224  -6.5823   5.1366   1.9110
 J53  H8   H  HCH2  0   0.262  -6.8597   2.0518   1.3121
 J53  H9   H  HCH2  0   0.249  -7.2685   1.6819  -0.3486
 J53  H10  H  HCR6  0   0.250  -6.0112  -0.0224  -1.5421
 J53  H11  H  HCR6  0   0.277  -4.2972  -1.7441  -1.5479
 J53  H12  H  HCH2  0   0.218  -2.9861  -3.5995  -0.8371
 J53  H13  H  HCH2  0   0.217  -2.0924  -2.2943  -1.6260
 J53  H14  H  HCH2  0   0.228  -0.0618  -2.8665  -0.3314
 J53  H15  H  HCH2  0   0.227  -0.9224  -4.1543   0.4984
 J53  H16  H  HCH2  0   0.219  -1.3012  -5.3162  -1.6761
 J53  H17  H  HCH2  0   0.218  -0.4847  -4.0218  -2.5244
 J53  H18  H  HCH3  0   0.229   1.0517  -5.9557  -2.1583
 J53  H19  H  HCH3  0   0.216   1.6408  -4.5382  -1.2943
 J53  H20  H  HCH3  0   0.219   0.8211  -5.8272  -0.4172
 J53  H21  H  HCR6  0   0.245  -4.5103   1.4922   2.1593
 J53  H22  H  HCH2  0   0.259  -2.7723   0.5119   3.2521
 J53  H23  H  HCH2  0   0.263  -2.5912  -1.2163   3.0381
 J53  H24  H  HNH1  0   0.401  -0.9343   0.6733   1.4861
 J53  H25  H  HCR6  0   0.256   0.3327  -0.1226  -0.1799
 J53  H26  H  HCR6  0   0.249   2.4932   0.1771  -1.2405
 J53  H27  H  HCR6  0   0.254   4.4431  -0.9925   2.3930
 J53  H28  H  HCR6  0   0.254   2.2803  -1.3391   3.4374
 J53  H29  H  HCH2  0   0.230   6.0928   0.4264   1.5653
 J53  H30  H  HCH2  0   0.228   6.1863  -1.2934   1.2068
 J53  H31  H  HCH1  0   0.224   8.3276  -0.1941   0.7253
 J53  H32  H  HCH2  0   0.223   8.5948  -1.0168  -1.6169
 J53  H33  H  HCH2  0   0.222   7.6456  -2.1404  -0.6525
 J53  H34  H  HCH2  0   0.221   7.4467   2.0672   0.1892
 J53  H35  H  HCH2  0   0.222   8.4887   1.4910  -1.1050
 J53  H36  H  HCH1  0   0.224   6.3792   2.4539  -2.0247
 J53  H37  H  HCH2  0   0.228   4.2213   1.3904  -1.5406
 J53  H38  H  HCH2  0   0.229   4.9342   2.0047  -0.0575
 J53  H39  H  HCH2  0   0.222   5.6849   0.5140  -3.4098
 J53  H40  H  HCH2  0   0.223   7.4335   0.5497  -3.2458
 J53  H41  H  HCH1  0   0.225   6.5647  -1.7488  -2.8619
 J53  H42  H  HCH2  0   0.228   5.1148  -2.2121  -0.9031
 J53  H43  H  HCH2  0   0.228   4.3173  -1.1315  -2.0349

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
 J53  O4   C31  double    1.207  0.020  1.207
 J53  C31  O3   single    1.327  0.020  1.327
 J53  C31  C29  single    1.510  0.020  1.510
 J53  C32  C30  single    1.522  0.020  1.522
 J53  C30  C29  single    1.537  0.020  1.537
 J53  C29  C26  single    1.535  0.020  1.535
 J53  C26  C25  single    1.504  0.020  1.504
 J53  C24  C23  aromatic  1.391  0.020  1.391
 J53  C24  C25  aromatic  1.387  0.020  1.387
 J53  C23  C21  aromatic  1.390  0.020  1.390
 J53  C25  C22  aromatic  1.395  0.020  1.395
 J53  C34  O1   single    1.418  0.020  1.418
 J53  C34  C33  single    1.514  0.020  1.514
 J53  C28  C33  single    1.524  0.020  1.524
 J53  C28  C27  single    1.522  0.020  1.522
 J53  C21  O1   single    1.344  0.020  1.344
 J53  C21  C20  aromatic  1.405  0.020  1.405
 J53  C22  C20  aromatic  1.384  0.020  1.384
 J53  C20  C19  single    1.505  0.020  1.505
 J53  C19  N    single    1.446  0.020  1.446
 J53  N    C3   single    1.343  0.020  1.343
 J53  C3   O2   double    1.224  0.020  1.224
 J53  C3   C1   single    1.492  0.020  1.492
 J53  C1   C2   aromatic  1.389  0.020  1.389
 J53  C1   C4   aromatic  1.393  0.020  1.393
 J53  C2   C5   aromatic  1.387  0.020  1.387
 J53  C4   C8   aromatic  1.384  0.020  1.384
 J53  C5   C6   aromatic  1.395  0.020  1.395
 J53  C11  C12  single    1.530  0.020  1.530
 J53  C11  C7   single    1.543  0.020  1.543
 J53  C8   C6   aromatic  1.397  0.020  1.397
 J53  C6   C7   single    1.518  0.020  1.518
 J53  C12  C40  single    1.530  0.020  1.530
 J53  C12  C42  single    1.530  0.020  1.530
 J53  C7   C41  single    1.537  0.020  1.537
 J53  C7   C9   single    1.543  0.020  1.543
 J53  C40  C37  single    1.529  0.020  1.529
 J53  C42  C38  single    1.530  0.020  1.530
 J53  C41  C37  single    1.530  0.020  1.530
 J53  C9   C38  single    1.530  0.020  1.530
 J53  C37  C39  single    1.528  0.020  1.528
 J53  C38  C39  single    1.528  0.020  1.528
 J53  O3   H1   single    0.850  0.020  0.980
 J53  C29  H2   single    0.970  0.020  1.090
 J53  C30  H3   single    0.970  0.020  1.090
 J53  C30  H4   single    0.970  0.020  1.090
 J53  C32  H5   single    0.970  0.020  1.090
 J53  C32  H6   single    0.970  0.020  1.090
 J53  C32  H7   single    0.970  0.020  1.090
 J53  C26  H8   single    0.970  0.020  1.090
 J53  C26  H9   single    0.970  0.020  1.090
 J53  C24  H10  single    0.930  0.020  1.080
 J53  C23  H11  single    0.930  0.020  1.080
 J53  C34  H12  single    0.970  0.020  1.090
 J53  C34  H13  single    0.970  0.020  1.090
 J53  C33  H14  single    0.970  0.020  1.090
 J53  C33  H15  single    0.970  0.020  1.090
 J53  C28  H16  single    0.970  0.020  1.090
 J53  C28  H17  single    0.970  0.020  1.090
 J53  C27  H18  single    0.970  0.020  1.090
 J53  C27  H19  single    0.970  0.020  1.090
 J53  C27  H20  single    0.970  0.020  1.090
 J53  C22  H21  single    0.930  0.020  1.080
 J53  C19  H22  single    0.970  0.020  1.090
 J53  C19  H23  single    0.970  0.020  1.090
 J53  N    H24  single    0.860  0.020  1.020
 J53  C4   H25  single    0.930  0.020  1.080
 J53  C8   H26  single    0.930  0.020  1.080
 J53  C5   H27  single    0.930  0.020  1.080
 J53  C2   H28  single    0.930  0.020  1.080
 J53  C41  H29  single    0.970  0.020  1.090
 J53  C41  H30  single    0.970  0.020  1.090
 J53  C37  H31  single    0.970  0.020  1.090
 J53  C40  H32  single    0.970  0.020  1.090
 J53  C40  H33  single    0.970  0.020  1.090
 J53  C39  H34  single    0.970  0.020  1.090
 J53  C39  H35  single    0.970  0.020  1.090
 J53  C38  H36  single    0.970  0.020  1.090
 J53  C9   H37  single    0.970  0.020  1.090
 J53  C9   H38  single    0.970  0.020  1.090
 J53  C42  H39  single    0.970  0.020  1.090
 J53  C42  H40  single    0.970  0.020  1.090
 J53  C12  H41  single    0.970  0.020  1.090
 J53  C11  H42  single    0.970  0.020  1.090
 J53  C11  H43  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
 J53  C29  C31  O3   113.01  3.000
 J53  C29  C31  O4   123.98  3.000
 J53  O3   C31  O4   122.99  3.000
 J53  H1   O3   C31  109.84  3.000
 J53  H2   C29  C26  108.84  3.000
 J53  H2   C29  C30  108.52  3.000
 J53  C26  C29  C30  112.36  3.000
 J53  H2   C29  C31  108.70  3.000
 J53  C26  C29  C31  109.66  3.000
 J53  C30  C29  C31  108.69  3.000
 J53  H4   C30  H3   106.44  3.000
 J53  H4   C30  C32  110.17  3.000
 J53  H3   C30  C32  108.60  3.000
 J53  H4   C30  C29  109.10  3.000
 J53  H3   C30  C29  109.20  3.000
 J53  C32  C30  C29  113.10  3.000
 J53  H7   C32  H6   107.72  3.000
 J53  H7   C32  H5   107.67  3.000
 J53  H6   C32  H5   107.36  3.000
 J53  H7   C32  C30  111.08  3.000
 J53  H6   C32  C30  112.28  3.000
 J53  H5   C32  C30  110.53  3.000
 J53  H9   C26  H8   106.45  3.000
 J53  H9   C26  C25  110.18  3.000
 J53  H8   C26  C25  109.39  3.000
 J53  H9   C26  C29  109.26  3.000
 J53  H8   C26  C29  108.41  3.000
 J53  C25  C26  C29  112.93  3.000
 J53  C22  C25  C24  117.51  3.000
 J53  C22  C25  C26  120.58  3.000
 J53  C24  C25  C26  121.90  3.000
 J53  H10  C24  C23  118.60  3.000
 J53  H10  C24  C25  119.89  3.000
 J53  C23  C24  C25  121.51  3.000
 J53  H11  C23  C21  121.25  3.000
 J53  H11  C23  C24  118.70  3.000
 J53  C21  C23  C24  120.04  3.000
 J53  C20  C21  O1   116.10  3.000
 J53  C20  C21  C23  119.59  3.000
 J53  O1   C21  C23  124.31  3.000
 J53  C34  O1   C21  119.59  3.000
 J53  H13  C34  H12  107.43  3.000
 J53  H13  C34  C33  109.97  3.000
 J53  H12  C34  C33  110.69  3.000
 J53  H13  C34  O1   110.28  3.000
 J53  H12  C34  O1   110.30  3.000
 J53  C33  C34  O1   108.17  3.000
 J53  H15  C33  H14  106.84  3.000
 J53  H15  C33  C28  109.65  3.000
 J53  H14  C33  C28  109.60  3.000
 J53  H15  C33  C34  109.79  3.000
 J53  H14  C33  C34  109.01  3.000
 J53  C28  C33  C34  111.83  3.000
 J53  H17  C28  H16  106.19  3.000
 J53  H17  C28  C27  109.51  3.000
 J53  H16  C28  C27  109.52  3.000
 J53  H17  C28  C33  109.58  3.000
 J53  H16  C28  C33  109.57  3.000
 J53  C27  C28  C33  112.28  3.000
 J53  H20  C27  H19  107.59  3.000
 J53  H20  C27  H18  107.63  3.000
 J53  H19  C27  H18  107.68  3.000
 J53  H20  C27  C28  111.17  3.000
 J53  H19  C27  C28  111.24  3.000
 J53  H18  C27  C28  111.35  3.000
 J53  H21  C22  C20  118.25  3.000
 J53  H21  C22  C25  119.24  3.000
 J53  C20  C22  C25  122.50  3.000
 J53  C19  C20  C22  120.39  3.000
 J53  C19  C20  C21  120.77  3.000
 J53  C22  C20  C21  118.84  3.000
 J53  H23  C19  H22  106.64  3.000
 J53  H23  C19  N    107.71  3.000
 J53  H22  C19  N    110.00  3.000
 J53  H23  C19  C20  110.99  3.000
 J53  H22  C19  C20  109.06  3.000
 J53  N    C19  C20  112.28  3.000
 J53  H24  N    C3   118.99  3.000
 J53  H24  N    C19  117.19  3.000
 J53  C3   N    C19  123.69  3.000
 J53  C1   C3   O2   120.91  3.000
 J53  C1   C3   N    115.54  3.000
 J53  O2   C3   N    123.54  3.000
 J53  C2   C1   C4   118.52  3.000
 J53  C4   C1   C3   122.58  3.000
 J53  C2   C1   C3   118.85  3.000
 J53  H25  C4   C8   119.02  3.000
 J53  H25  C4   C1   120.54  3.000
 J53  C8   C4   C1   120.41  3.000
 J53  H26  C8   C6   119.91  3.000
 J53  H26  C8   C4   118.42  3.000
 J53  C6   C8   C4   121.67  3.000
 J53  C7   C6   C5   122.80  3.000
 J53  C7   C6   C8   119.98  3.000
 J53  C5   C6   C8   117.22  3.000
 J53  H27  C5   C2   118.05  3.000
 J53  H27  C5   C6   120.51  3.000
 J53  C2   C5   C6   121.44  3.000
 J53  H28  C2   C5   119.41  3.000
 J53  H28  C2   C1   119.88  3.000
 J53  C5   C2   C1   120.69  3.000
 J53  C11  C7   C9   108.45  3.000
 J53  C9   C7   C41  107.90  3.000
 J53  C11  C7   C41  108.07  3.000
 J53  C9   C7   C6   110.20  3.000
 J53  C41  C7   C6   112.50  3.000
 J53  C11  C7   C6   109.60  3.000
 J53  H30  C41  H29  106.84  3.000
 J53  H30  C41  C37  108.96  3.000
 J53  H29  C41  C37  109.78  3.000
 J53  H30  C41  C7   110.24  3.000
 J53  H29  C41  C7   109.94  3.000
 J53  C37  C41  C7   110.97  3.000
 J53  H31  C37  C39  109.71  3.000
 J53  H31  C37  C40  109.66  3.000
 J53  C39  C37  C40  109.87  3.000
 J53  H31  C37  C41  108.73  3.000
 J53  C39  C37  C41  109.62  3.000
 J53  C40  C37  C41  109.23  3.000
 J53  H33  C40  H32  106.88  3.000
 J53  H33  C40  C12  110.13  3.000
 J53  H32  C40  C12  110.18  3.000
 J53  H33  C40  C37  109.93  3.000
 J53  H32  C40  C37  110.35  3.000
 J53  C12  C40  C37  109.34  3.000
 J53  H35  C39  H34  106.88  3.000
 J53  H35  C39  C38  110.57  3.000
 J53  H34  C39  C38  109.93  3.000
 J53  H35  C39  C37  110.42  3.000
 J53  H34  C39  C37  109.94  3.000
 J53  C38  C39  C37  109.07  3.000
 J53  H36  C38  C42  109.61  3.000
 J53  H36  C38  C9   108.88  3.000
 J53  C42  C38  C9   109.40  3.000
 J53  H36  C38  C39  109.76  3.000
 J53  C9   C38  C39  109.39  3.000
 J53  C42  C38  C39  109.78  3.000
 J53  H38  C9   H37  106.65  3.000
 J53  H38  C9   C38  110.24  3.000
 J53  H37  C9   C38  109.06  3.000
 J53  H38  C9   C7   109.50  3.000
 J53  H37  C9   C7   110.54  3.000
 J53  C38  C9   C7   110.76  3.000
 J53  H40  C42  H39  106.68  3.000
 J53  H40  C42  C12  109.97  3.000
 J53  H39  C42  C12  110.21  3.000
 J53  H40  C42  C38  110.34  3.000
 J53  H39  C42  C38  110.06  3.000
 J53  C12  C42  C38  109.55  3.000
 J53  H41  C12  C11  108.92  3.000
 J53  H41  C12  C42  109.70  3.000
 J53  C11  C12  C42  109.54  3.000
 J53  H41  C12  C40  109.74  3.000
 J53  C42  C12  C40  109.29  3.000
 J53  C11  C12  C40  109.63  3.000
 J53  H43  C11  H42  106.67  3.000
 J53  H43  C11  C12  109.94  3.000
 J53  H42  C11  C12  110.23  3.000
 J53  H43  C11  C7   109.89  3.000
 J53  H42  C11  C7   109.51  3.000
 J53  C12  C11  C7   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
 J53  CONST_01  C21  C23  C24  C25     0.00   0.0  0
 J53  CONST_02  C21  C20  C22  C25     0.00   0.0  0
 J53  CONST_03  C20  C21  C23  C24     0.00   0.0  0
 J53  CONST_04  C20  C22  C25  C24     0.00   0.0  0
 J53  CONST_05  C22  C25  C24  C23     0.00   0.0  0
 J53  CONST_06  C22  C20  C21  C23     0.00   0.0  0
 J53  CONST_07  C6   C5   C2   C1      0.00   0.0  0
 J53  CONST_08  C6   C8   C4   C1      0.00   0.0  0
 J53  CONST_09  C5   C2   C1   C4      0.00   0.0  0
 J53  CONST_10  C5   C6   C8   C4      0.00   0.0  0
 J53  CONST_11  C2   C1   C4   C8      0.00   0.0  0
 J53  CONST_12  C2   C5   C6   C8      0.00   0.0  0
 J53  CONST_13  C7   C6   C8   C4    180.00   0.0  0
 J53  CONST_14  C7   C6   C5   C2    180.00   0.0  0
 J53  CONST_15  C23  C24  C25  C26   180.00   0.0  0
 J53  CONST_16  C20  C22  C25  C26   180.00   0.0  0
 J53  CONST_17  C19  C20  C22  C25   180.00   0.0  0
 J53  CONST_18  O1   C21  C23  C24   180.00   0.0  0
 J53  CONST_19  C19  C20  C21  C23   180.00   0.0  0
 J53  CONST_20  C22  C20  C21  O1    180.00   0.0  0
 J53  CONST_21  C5   C2   C1   C3    180.00   0.0  0
 J53  CONST_22  C8   C4   C1   C3    180.00   0.0  0
 J53  CONST_23  H11  C23  C24  C25   180.00   0.0  0
 J53  CONST_24  H21  C22  C25  C24   180.00   0.0  0
 J53  CONST_25  H10  C24  C23  C21   180.00   0.0  0
 J53  CONST_26  H27  C5   C2   C1    180.00   0.0  0
 J53  CONST_27  H26  C8   C4   C1    180.00   0.0  0
 J53  CONST_28  H28  C2   C1   C4    180.00   0.0  0
 J53  CONST_29  H25  C4   C8   C6    180.00   0.0  0
 J53  CONST_30  C1   C3   N    C19   180.00   0.0  0
 J53  CONST_31  H24  N    C3   C1      0.00   0.0  0
 J53  CONST_32  O2   C3   N    C19     0.00   0.0  0
 J53  CONST_33  H1   O3   C31  O4      0.00   0.0  0
 J53  Var_01    C11  C7   C6   C8    -66.41  30.0  2
 J53  Var_02    C12  C11  C7   C6    178.63  30.0  3
 J53  Var_03    C37  C41  C7   C6    179.97  30.0  1
 J53  Var_04    C38  C9   C7   C6   -178.28  30.0  1
 J53  Var_05    C24  C25  C26  C29  -101.60  30.0  2
 J53  Var_06    N    C19  C20  C21    60.64  30.0  2
 J53  Var_07    C20  C21  O1   C34  -171.21  30.0  2
 J53  Var_08    C2   C1   C3   N     145.08  30.0  2
 J53  Var_09    C33  C34  O1   C21   168.37  30.0  2
 J53  Var_10    C3   N    C19  C20  -127.16  30.0  3
 J53  Var_11    C28  C33  C34  O1    178.84  30.0  3
 J53  Var_12    C27  C28  C33  C34   177.93  30.0  2
 J53  Var_13    H5   C32  C30  C29   178.69  30.0  3
 J53  Var_14    H18  C27  C28  C33   179.07  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
 J53  chir_01  C29  C31  C30  C26  negativ
 J53  chir_02  C37  C40  C41  C39  positiv
 J53  chir_03  C38  C39  C9   C42  positiv
 J53  chir_04  C12  C42  C40  C11  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
 J53  plan-1  C26  0.020
 J53  plan-1  C25  0.020
 J53  plan-1  C24  0.020
 J53  plan-1  C23  0.020
 J53  plan-1  C21  0.020
 J53  plan-1  O1   0.020
 J53  plan-1  C22  0.020
 J53  plan-1  C20  0.020
 J53  plan-1  C19  0.020
 J53  plan-1  H10  0.020
 J53  plan-1  H11  0.020
 J53  plan-1  H21  0.020
 J53  plan-2  C3   0.020
 J53  plan-2  C1   0.020
 J53  plan-2  C4   0.020
 J53  plan-2  C8   0.020
 J53  plan-2  C6   0.020
 J53  plan-2  C5   0.020
 J53  plan-2  C2   0.020
 J53  plan-2  C7   0.020
 J53  plan-2  H25  0.020
 J53  plan-2  H26  0.020
 J53  plan-2  H27  0.020
 J53  plan-2  H28  0.020
 J53  plan-3  C19  0.020
 J53  plan-3  N    0.020
 J53  plan-3  C3   0.020
 J53  plan-3  O2   0.020
 J53  plan-3  C1   0.020
 J53  plan-3  H24  0.020
 J53  plan-4  O4   0.020
 J53  plan-4  C31  0.020
 J53  plan-4  O3   0.020
 J53  plan-4  C29  0.020
 J53  plan-4  H1   0.020

