# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 08:04:51 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: 5-pentyl-N-{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1ccc(nc1)C(=O)N(Cc2ccc(cc2)c3ccc(cc3)C(=O)N4CCCCC4)C5CCN(CC5)Cc6ccccn6
#
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
 A1T  A1T  5-pentyl-N-{[4'-(piperidin-1-ylcarbonyl)biphenyl-4-yl]methyl}-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyridine-2-carboxamide  ligand  97  48  .  2021-08-06  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_A1T
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
 A1T  O25   O  O     0  -0.475   1.7823   0.5565  -2.6091
 A1T  C23   C  C     0   0.550   1.4055  -0.2258  -1.7467
 A1T  C26   C  CR6   0   0.081   0.7537   0.3325  -0.5143
 A1T  C30   C  CR16  0  -0.288  -0.1611   1.3701  -0.6401
 A1T  C34   C  CR16  0  -0.201  -0.6607   1.9525   0.5124
 A1T  C36   C  CR6   0   0.053  -0.2225   1.5087   1.7552
 A1T  C38   C  CH2   0  -0.512  -0.6529   2.1643   3.0321
 A1T  C40   C  CH2   0  -0.412   0.2244   3.3760   3.3574
 A1T  C43   C  CH2   0  -0.412  -0.1549   4.0487   4.6698
 A1T  C46   C  CH2   0  -0.420   0.7340   5.2415   5.0007
 A1T  C48   C  CH3   0  -0.663   0.3642   5.9048   6.3201
 A1T  C33   C  CR16  0  -0.118   0.6969   0.4623   1.7586
 A1T  N29   N  N     0  -0.392   1.1692  -0.1157   0.6647
 A1T  N22   N  NT    0  -0.463   1.6113  -1.5556  -1.8387
 A1T  C24   C  CH1   0  -0.103   0.8491  -2.5465  -1.0834
 A1T  C28   C  CH2   0  -0.443   1.7183  -3.4140  -0.1853
 A1T  C32   C  CH2   0  -0.282   0.8525  -4.3893   0.5961
 A1T  N35   N  NT    0  -0.410   0.0445  -5.2116  -0.2878
 A1T  C37   C  CH2   0  -0.325  -0.7361  -6.1836   0.4516
 A1T  C39   C  CR6   0   0.222   0.1244  -7.1948   1.1613
 A1T  C42   C  CR16  0  -0.339   0.0624  -7.3421   2.5424
 A1T  C45   C  CR16  0  -0.151   0.8639  -8.2919   3.1580
 A1T  C47   C  CR16  0  -0.328   1.7062  -9.0609   2.3717
 A1T  C44   C  CR16  0  -0.084   1.6987  -8.8408   1.0010
 A1T  N41   N  N     0  -0.407   0.9310  -7.9383   0.4059
 A1T  C31   C  CH2   0  -0.286  -0.8197  -4.3933  -1.1212
 A1T  C27   C  CH2   0  -0.427  -0.0148  -3.4301  -1.9805
 A1T  C21   C  CH2   0  -0.400   2.4791  -2.0032  -2.9211
 A1T  C20   C  CR6   0   0.120   3.8867  -1.4795  -2.7949
 A1T  C18   C  CR16  0  -0.280   4.6550  -1.7651  -1.6702
 A1T  C16   C  CR16  0  -0.297   5.9535  -1.2977  -1.5575
 A1T  C19   C  CR16  0  -0.285   4.4584  -0.7136  -3.8032
 A1T  C17   C  CR16  0  -0.304   5.7583  -0.2439  -3.6946
 A1T  C15   C  CR6   0   0.080   6.5295  -0.5219  -2.5656
 A1T  C14   C  CR6   0   0.098   7.9056  -0.0051  -2.4317
 A1T  C11   C  CR16  0  -0.309   8.4273   0.3249  -1.1788
 A1T  C7    C  CR16  0  -0.256   9.7200   0.8025  -1.0448
 A1T  C12   C  CR16  0  -0.307   8.7246   0.1712  -3.5489
 A1T  C8    C  CR16  0  -0.240  10.0075   0.6772  -3.4205
 A1T  C4    C  CR6   0  -0.086  10.5164   1.0030  -2.1669
 A1T  C2    C  C     0   0.507  11.9370   1.4414  -1.9917
 A1T  O1    O  O     0  -0.493  12.6765   0.7744  -1.2767
 A1T  N3    N  NT    0  -0.444  12.3428   2.5378  -2.6591
 A1T  C6    C  CH2   0  -0.305  13.7447   2.9296  -2.6616
 A1T  C10   C  CH2   0  -0.435  14.2145   3.1903  -4.0869
 A1T  C13   C  CH2   0  -0.445  13.3300   4.2156  -4.7871
 A1T  C9    C  CH2   0  -0.434  11.8632   3.8088  -4.7024
 A1T  C5    C  CH2   0  -0.311  11.4618   3.5272  -3.2627
 A1T  H30   H  HCR6  0   0.273  -0.4773   1.7119  -1.6160
 A1T  H34   H  HCR6  0   0.266  -1.3846   2.7558   0.4458
 A1T  H381  H  HCH2  0   0.246  -1.6968   2.4796   2.9564
 A1T  H382  H  HCH2  0   0.244  -0.5984   1.4459   3.8538
 A1T  H401  H  HCH2  0   0.224   0.1578   4.1000   2.5387
 A1T  H402  H  HCH2  0   0.223   1.2711   3.0581   3.4002
 A1T  H431  H  HCH2  0   0.212  -1.2001   4.3740   4.6266
 A1T  H432  H  HCH2  0   0.212  -0.0969   3.3169   5.4830
 A1T  H461  H  HCH2  0   0.213   0.6730   5.9743   4.1906
 A1T  H462  H  HCH2  0   0.212   1.7776   4.9138   5.0347
 A1T  H481  H  HCH3  0   0.216   0.4399   5.1996   7.1501
 A1T  H482  H  HCH3  0   0.227   1.0188   6.7480   6.5435
 A1T  H483  H  HCH3  0   0.216  -0.6610   6.2793   6.3000
 A1T  H33   H  HCR6  0   0.258   1.0677   0.0747   2.7030
 A1T  H24   H  HCH1  0   0.261   0.1619  -1.9992  -0.4381
 A1T  H281  H  HCH2  0   0.248   2.2672  -2.7799   0.5124
 A1T  H282  H  HCH2  0   0.223   2.4503  -3.9725  -0.7776
 A1T  H321  H  HCH2  0   0.248   1.4951  -5.0334   1.1993
 A1T  H322  H  HCH2  0   0.191   0.2185  -3.8243   1.3043
 A1T  H371  H  HCH2  0   0.254  -1.3785  -6.7139  -0.2577
 A1T  H372  H  HCH2  0   0.212  -1.4075  -5.6997   1.1809
 A1T  H42   H  HCR6  0   0.266  -0.6022  -6.7187   3.1259
 A1T  H45   H  HCR6  0   0.273   0.8330  -8.4248   4.2316
 A1T  H47   H  HCR6  0   0.269   2.3520  -9.8138   2.8023
 A1T  H44   H  HCR6  0   0.260   2.3433  -9.4267   0.3545
 A1T  H311  H  HCH2  0   0.193  -1.5409  -3.8193  -0.5113
 A1T  H312  H  HCH2  0   0.244  -1.4076  -5.0517  -1.7645
 A1T  H271  H  HCH2  0   0.228   0.5988  -4.0059  -2.6784
 A1T  H272  H  HCH2  0   0.246  -0.6952  -2.8145  -2.5729
 A1T  H211  H  HCH2  0   0.271   2.0644  -1.7252  -3.8932
 A1T  H212  H  HCH2  0   0.272   2.5048  -3.0924  -2.8951
 A1T  H18   H  HCR6  0   0.260   4.2428  -2.3665  -0.8696
 A1T  H16   H  HCR6  0   0.253   6.5290  -1.5605  -0.6786
 A1T  H19   H  HCR6  0   0.249   3.8765  -0.4650  -4.6823
 A1T  H17   H  HCR6  0   0.252   6.1602   0.3732  -4.4884
 A1T  H11   H  HCR6  0   0.258   7.8148   0.2212  -0.2923
 A1T  H7    H  HCR6  0   0.262  10.0991   1.0421  -0.0595
 A1T  H12   H  HCR6  0   0.258   8.3678  -0.1025  -4.5333
 A1T  H8    H  HCR6  0   0.265  10.6196   0.8012  -4.3056
 A1T  H61   H  HCH2  0   0.263  14.3377   2.1473  -2.1956
 A1T  H62   H  HCH2  0   0.234  13.8620   3.8352  -2.0557
 A1T  H101  H  HCH2  0   0.225  14.2023   2.2483  -4.6432
 A1T  H102  H  HCH2  0   0.240  15.2517   3.5305  -4.0588
 A1T  H131  H  HCH2  0   0.218  13.4642   5.1948  -4.3159
 A1T  H132  H  HCH2  0   0.239  13.6330   4.3289  -5.8299
 A1T  H91   H  HCH2  0   0.241  11.2195   4.5949  -5.1021
 A1T  H92   H  HCH2  0   0.225  11.6893   2.9139  -5.3077
 A1T  H51   H  HCH2  0   0.245  11.5338   4.4497  -2.6742
 A1T  H52   H  HCH2  0   0.272  10.4277   3.2008  -3.2020

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
 A1T  O25  C23   double    1.224  0.020  1.224
 A1T  C23  C26   single    1.502  0.020  1.502
 A1T  C23  N22   single    1.349  0.020  1.349
 A1T  C26  C30   aromatic  1.389  0.020  1.389
 A1T  C26  N29   aromatic  1.328  0.020  1.328
 A1T  C30  C34   aromatic  1.385  0.020  1.385
 A1T  C30  H30   single    0.930  0.020  1.080
 A1T  C34  C36   aromatic  1.390  0.020  1.390
 A1T  C34  H34   single    0.930  0.020  1.080
 A1T  C36  C38   single    1.498  0.020  1.498
 A1T  C36  C33   aromatic  1.393  0.020  1.393
 A1T  C38  C40   single    1.531  0.020  1.531
 A1T  C38  H381  single    0.970  0.020  1.090
 A1T  C38  H382  single    0.970  0.020  1.090
 A1T  C40  C43   single    1.523  0.020  1.523
 A1T  C40  H401  single    0.970  0.020  1.090
 A1T  C40  H402  single    0.970  0.020  1.090
 A1T  C43  C46   single    1.524  0.020  1.524
 A1T  C43  H431  single    0.970  0.020  1.090
 A1T  C43  H432  single    0.970  0.020  1.090
 A1T  C46  C48   single    1.522  0.020  1.522
 A1T  C46  H461  single    0.970  0.020  1.090
 A1T  C46  H462  single    0.970  0.020  1.090
 A1T  C48  H481  single    0.970  0.020  1.090
 A1T  C48  H482  single    0.970  0.020  1.090
 A1T  C48  H483  single    0.970  0.020  1.090
 A1T  C33  N29   aromatic  1.324  0.020  1.324
 A1T  C33  H33   single    0.930  0.020  1.080
 A1T  N22  C21   single    1.458  0.020  1.458
 A1T  N22  C24   single    1.461  0.020  1.461
 A1T  C24  C28   single    1.521  0.020  1.521
 A1T  C24  C27   single    1.527  0.020  1.527
 A1T  C24  H24   single    0.970  0.020  1.090
 A1T  C28  C32   single    1.520  0.020  1.520
 A1T  C28  H281  single    0.970  0.020  1.090
 A1T  C28  H282  single    0.970  0.020  1.090
 A1T  C32  N35   single    1.453  0.020  1.453
 A1T  C32  H321  single    0.970  0.020  1.090
 A1T  C32  H322  single    0.970  0.020  1.090
 A1T  N35  C37   single    1.449  0.020  1.449
 A1T  N35  C31   single    1.453  0.020  1.453
 A1T  C37  C39   single    1.506  0.020  1.506
 A1T  C37  H371  single    0.970  0.020  1.090
 A1T  C37  H372  single    0.970  0.020  1.090
 A1T  C39  C42   aromatic  1.390  0.020  1.390
 A1T  C39  N41   aromatic  1.332  0.020  1.332
 A1T  C42  C45   aromatic  1.387  0.020  1.387
 A1T  C42  H42   single    0.930  0.020  1.080
 A1T  C45  C47   aromatic  1.385  0.020  1.385
 A1T  C45  H45   single    0.930  0.020  1.080
 A1T  C47  C44   aromatic  1.388  0.020  1.388
 A1T  C47  H47   single    0.930  0.020  1.080
 A1T  C44  N41   aromatic  1.326  0.020  1.326
 A1T  C44  H44   single    0.930  0.020  1.080
 A1T  C31  C27   single    1.521  0.020  1.521
 A1T  C31  H311  single    0.970  0.020  1.090
 A1T  C31  H312  single    0.970  0.020  1.090
 A1T  C27  H271  single    0.970  0.020  1.090
 A1T  C27  H272  single    0.970  0.020  1.090
 A1T  C21  C20   single    1.507  0.020  1.507
 A1T  C21  H211  single    0.970  0.020  1.090
 A1T  C21  H212  single    0.970  0.020  1.090
 A1T  C20  C19   aromatic  1.389  0.020  1.389
 A1T  C20  C18   aromatic  1.392  0.020  1.392
 A1T  C18  C16   aromatic  1.385  0.020  1.385
 A1T  C18  H18   single    0.930  0.020  1.080
 A1T  C16  C15   aromatic  1.396  0.020  1.396
 A1T  C16  H16   single    0.930  0.020  1.080
 A1T  C19  C17   aromatic  1.386  0.020  1.386
 A1T  C19  H19   single    0.930  0.020  1.080
 A1T  C17  C15   aromatic  1.395  0.020  1.395
 A1T  C17  H17   single    0.930  0.020  1.080
 A1T  C15  C14   single    1.476  0.020  1.476
 A1T  C14  C11   aromatic  1.397  0.020  1.397
 A1T  C14  C12   aromatic  1.396  0.020  1.396
 A1T  C11  C7    aromatic  1.385  0.020  1.385
 A1T  C11  H11   single    0.930  0.020  1.080
 A1T  C7   C4    aromatic  1.391  0.020  1.391
 A1T  C7   H7    single    0.930  0.020  1.080
 A1T  C12  C8    aromatic  1.385  0.020  1.385
 A1T  C12  H12   single    0.930  0.020  1.080
 A1T  C8   C4    aromatic  1.392  0.020  1.392
 A1T  C8   H8    single    0.930  0.020  1.080
 A1T  C4   C2    single    1.497  0.020  1.497
 A1T  C2   O1    double    1.226  0.020  1.226
 A1T  C2   N3    single    1.346  0.020  1.346
 A1T  N3   C5    single    1.456  0.020  1.456
 A1T  N3   C6    single    1.456  0.020  1.456
 A1T  C6   C10   single    1.523  0.020  1.523
 A1T  C6   H61   single    0.970  0.020  1.090
 A1T  C6   H62   single    0.970  0.020  1.090
 A1T  C10  C13   single    1.524  0.020  1.524
 A1T  C10  H101  single    0.970  0.020  1.090
 A1T  C10  H102  single    0.970  0.020  1.090
 A1T  C13  C9    single    1.525  0.020  1.525
 A1T  C13  H131  single    0.970  0.020  1.090
 A1T  C13  H132  single    0.970  0.020  1.090
 A1T  C9   C5    single    1.521  0.020  1.521
 A1T  C9   H91   single    0.970  0.020  1.090
 A1T  C9   H92   single    0.970  0.020  1.090
 A1T  C5   H51   single    0.970  0.020  1.090
 A1T  C5   H52   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
 A1T  N22   C23  C26   119.26  3.000
 A1T  N22   C23  O25   122.36  3.000
 A1T  C26   C23  O25   118.31  3.000
 A1T  N29   C26  C30   122.58  3.000
 A1T  N29   C26  C23   117.86  3.000
 A1T  C30   C26  C23   119.29  3.000
 A1T  H30   C30  C34   120.85  3.000
 A1T  H30   C30  C26   120.69  3.000
 A1T  C34   C30  C26   118.46  3.000
 A1T  H34   C34  C36   120.14  3.000
 A1T  H34   C34  C30   120.12  3.000
 A1T  C36   C34  C30   119.74  3.000
 A1T  C33   C36  C38   121.07  3.000
 A1T  C33   C36  C34   116.74  3.000
 A1T  C38   C36  C34   122.11  3.000
 A1T  H382  C38  H381  106.81  3.000
 A1T  H382  C38  C40   109.39  3.000
 A1T  H381  C38  C40   109.49  3.000
 A1T  H382  C38  C36   109.80  3.000
 A1T  H381  C38  C36   109.97  3.000
 A1T  C40   C38  C36   111.27  3.000
 A1T  H402  C40  H401  106.23  3.000
 A1T  H402  C40  C43   109.44  3.000
 A1T  H401  C40  C43   109.71  3.000
 A1T  H402  C40  C38   109.04  3.000
 A1T  H401  C40  C38   109.24  3.000
 A1T  C43   C40  C38   112.96  3.000
 A1T  H432  C43  H431  106.15  3.000
 A1T  H432  C43  C46   109.32  3.000
 A1T  H431  C43  C46   109.43  3.000
 A1T  H432  C43  C40   109.36  3.000
 A1T  H431  C43  C40   109.56  3.000
 A1T  C46   C43  C40   112.81  3.000
 A1T  H462  C46  H461  106.07  3.000
 A1T  H462  C46  C48   109.59  3.000
 A1T  H461  C46  C48   109.65  3.000
 A1T  H462  C46  C43   109.18  3.000
 A1T  H461  C46  C43   109.32  3.000
 A1T  C48   C46  C43   112.80  3.000
 A1T  H483  C48  H482  107.59  3.000
 A1T  H483  C48  H481  107.51  3.000
 A1T  H482  C48  H481  107.58  3.000
 A1T  H483  C48  C46   111.20  3.000
 A1T  H482  C48  C46   111.63  3.000
 A1T  H481  C48  C46   111.13  3.000
 A1T  H33   C33  N29   116.15  3.000
 A1T  H33   C33  C36   119.71  3.000
 A1T  N29   C33  C36   124.14  3.000
 A1T  C33   N29  C26   118.33  3.000
 A1T  C21   N22  C24   119.10  3.000
 A1T  C24   N22  C23   123.64  3.000
 A1T  C21   N22  C23   116.37  3.000
 A1T  H24   C24  C27   106.36  3.000
 A1T  H24   C24  C28   107.27  3.000
 A1T  C27   C24  C28   109.88  3.000
 A1T  H24   C24  N22   107.13  3.000
 A1T  C27   C24  N22   112.58  3.000
 A1T  C28   C24  N22   113.20  3.000
 A1T  H282  C28  H281  107.82  3.000
 A1T  H282  C28  C32   109.36  3.000
 A1T  H281  C28  C32   109.31  3.000
 A1T  H282  C28  C24   110.70  3.000
 A1T  H281  C28  C24   109.49  3.000
 A1T  C32   C28  C24   110.11  3.000
 A1T  H322  C32  H321  106.56  3.000
 A1T  H322  C32  N35   111.10  3.000
 A1T  H321  C32  N35   109.25  3.000
 A1T  H322  C32  C28   109.14  3.000
 A1T  H321  C32  C28   109.11  3.000
 A1T  N35   C32  C28   111.54  3.000
 A1T  C31   N35  C37   110.48  3.000
 A1T  C31   N35  C32   111.16  3.000
 A1T  C37   N35  C32   111.64  3.000
 A1T  H372  C37  H371  106.49  3.000
 A1T  H372  C37  C39   109.32  3.000
 A1T  H371  C37  C39   108.40  3.000
 A1T  H372  C37  N35   111.77  3.000
 A1T  H371  C37  N35   108.09  3.000
 A1T  C39   C37  N35   112.52  3.000
 A1T  N41   C39  C42   122.09  3.000
 A1T  N41   C39  C37   116.98  3.000
 A1T  C42   C39  C37   120.93  3.000
 A1T  H42   C42  C45   120.67  3.000
 A1T  H42   C42  C39   120.14  3.000
 A1T  C45   C42  C39   119.19  3.000
 A1T  H45   C45  C47   120.82  3.000
 A1T  H45   C45  C42   120.52  3.000
 A1T  C47   C45  C42   118.66  3.000
 A1T  H47   C47  C44   120.45  3.000
 A1T  H47   C47  C45   121.57  3.000
 A1T  C44   C47  C45   117.98  3.000
 A1T  H44   C44  N41   116.37  3.000
 A1T  H44   C44  C47   119.98  3.000
 A1T  N41   C44  C47   123.65  3.000
 A1T  C44   N41  C39   118.43  3.000
 A1T  H312  C31  H311  106.67  3.000
 A1T  H312  C31  C27   109.50  3.000
 A1T  H311  C31  C27   109.16  3.000
 A1T  H312  C31  N35   108.57  3.000
 A1T  H311  C31  N35   111.35  3.000
 A1T  C27   C31  N35   111.46  3.000
 A1T  H272  C27  H271  107.47  3.000
 A1T  H272  C27  C31   109.49  3.000
 A1T  H271  C27  C31   108.91  3.000
 A1T  H272  C27  C24   110.18  3.000
 A1T  H271  C27  C24   111.24  3.000
 A1T  C31   C27  C24   109.50  3.000
 A1T  H212  C21  H211  106.52  3.000
 A1T  H212  C21  C20   108.86  3.000
 A1T  H211  C21  C20   109.91  3.000
 A1T  H212  C21  N22   107.65  3.000
 A1T  H211  C21  N22   110.88  3.000
 A1T  C20   C21  N22   112.78  3.000
 A1T  C19   C20  C18   118.20  3.000
 A1T  C18   C20  C21   120.80  3.000
 A1T  C19   C20  C21   121.00  3.000
 A1T  H18   C18  C16   118.96  3.000
 A1T  H18   C18  C20   120.09  3.000
 A1T  C16   C18  C20   120.95  3.000
 A1T  H16   C16  C15   120.10  3.000
 A1T  H16   C16  C18   118.86  3.000
 A1T  C15   C16  C18   121.03  3.000
 A1T  H19   C19  C17   119.31  3.000
 A1T  H19   C19  C20   119.64  3.000
 A1T  C17   C19  C20   121.05  3.000
 A1T  H17   C17  C15   120.11  3.000
 A1T  H17   C17  C19   118.92  3.000
 A1T  C15   C17  C19   120.94  3.000
 A1T  C14   C15  C17   121.26  3.000
 A1T  C14   C15  C16   120.91  3.000
 A1T  C17   C15  C16   117.83  3.000
 A1T  C12   C14  C11   117.95  3.000
 A1T  C12   C14  C15   121.23  3.000
 A1T  C11   C14  C15   120.82  3.000
 A1T  H11   C11  C7    118.82  3.000
 A1T  H11   C11  C14   120.05  3.000
 A1T  C7    C11  C14   121.13  3.000
 A1T  H7    C7   C4    120.13  3.000
 A1T  H7    C7   C11   119.43  3.000
 A1T  C4    C7   C11   120.42  3.000
 A1T  H12   C12  C8    118.82  3.000
 A1T  H12   C12  C14   120.16  3.000
 A1T  C8    C12  C14   121.01  3.000
 A1T  H8    C8   C4    120.17  3.000
 A1T  H8    C8   C12   119.30  3.000
 A1T  C4    C8   C12   120.52  3.000
 A1T  C2    C4   C8    121.40  3.000
 A1T  C2    C4   C7    119.42  3.000
 A1T  C8    C4   C7    118.93  3.000
 A1T  N3    C2   O1    123.40  3.000
 A1T  N3    C2   C4    117.81  3.000
 A1T  O1    C2   C4    118.77  3.000
 A1T  C5    N3   C6    113.52  3.000
 A1T  C6    N3   C2    120.69  3.000
 A1T  C5    N3   C2    125.22  3.000
 A1T  H62   C6   H61   107.42  3.000
 A1T  H62   C6   C10   110.05  3.000
 A1T  H61   C6   C10   110.86  3.000
 A1T  H62   C6   N3    108.94  3.000
 A1T  H61   C6   N3    109.34  3.000
 A1T  C10   C6   N3    110.16  3.000
 A1T  H102  C10  H101  106.97  3.000
 A1T  H102  C10  C13   110.70  3.000
 A1T  H101  C10  C13   109.83  3.000
 A1T  H102  C10  C6    108.79  3.000
 A1T  H101  C10  C6    108.96  3.000
 A1T  C13   C10  C6    111.47  3.000
 A1T  H132  C13  H131  106.51  3.000
 A1T  H132  C13  C9    110.35  3.000
 A1T  H131  C13  C9    109.43  3.000
 A1T  H132  C13  C10   110.33  3.000
 A1T  H131  C13  C10   109.43  3.000
 A1T  C9    C13  C10   110.69  3.000
 A1T  H92   C9   H91   107.02  3.000
 A1T  H92   C9   C5    109.29  3.000
 A1T  H91   C9   C5    108.92  3.000
 A1T  H92   C9   C13   109.90  3.000
 A1T  H91   C9   C13   110.78  3.000
 A1T  C5    C9   C13   110.85  3.000
 A1T  H52   C5   H51   106.58  3.000
 A1T  H52   C5   C9    111.09  3.000
 A1T  H51   C5   C9    109.57  3.000
 A1T  H52   C5   N3    110.41  3.000
 A1T  H51   C5   N3    108.03  3.000
 A1T  C9    C5   N3    111.02  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
 A1T  CONST_01  C36   C34  C30  C26     0.00   0.0  0
 A1T  CONST_02  C36   C33  N29  C26     0.00   0.0  0
 A1T  CONST_03  C33   N29  C26  C30     0.00   0.0  0
 A1T  CONST_04  C33   C36  C34  C30     0.00   0.0  0
 A1T  CONST_05  N29   C26  C30  C34     0.00   0.0  0
 A1T  CONST_06  N29   C33  C36  C34     0.00   0.0  0
 A1T  CONST_07  C47   C45  C42  C39     0.00   0.0  0
 A1T  CONST_08  C47   C44  N41  C39     0.00   0.0  0
 A1T  CONST_09  C44   N41  C39  C42     0.00   0.0  0
 A1T  CONST_10  C44   C47  C45  C42     0.00   0.0  0
 A1T  CONST_11  N41   C39  C42  C45     0.00   0.0  0
 A1T  CONST_12  N41   C44  C47  C45     0.00   0.0  0
 A1T  CONST_13  C15   C17  C19  C20     0.00   0.0  0
 A1T  CONST_14  C15   C16  C18  C20     0.00   0.0  0
 A1T  CONST_15  C17   C19  C20  C18     0.00   0.0  0
 A1T  CONST_16  C17   C15  C16  C18     0.00   0.0  0
 A1T  CONST_17  C14   C15  C16  C18   180.00   0.0  0
 A1T  CONST_18  C19   C20  C18  C16     0.00   0.0  0
 A1T  CONST_19  C19   C17  C15  C16     0.00   0.0  0
 A1T  CONST_22  C14   C15  C17  C19   180.00   0.0  0
 A1T  CONST_25  C7    C11  C14  C15   180.00   0.0  0
 A1T  CONST_26  C8    C12  C14  C15   180.00   0.0  0
 A1T  CONST_27  C4    C7   C11  C14     0.00   0.0  0
 A1T  CONST_28  C4    C8   C12  C14     0.00   0.0  0
 A1T  CONST_29  C8    C12  C14  C11     0.00   0.0  0
 A1T  CONST_30  C8    C4   C7   C11     0.00   0.0  0
 A1T  CONST_31  C12   C14  C11  C7      0.00   0.0  0
 A1T  CONST_32  C12   C8   C4   C7      0.00   0.0  0
 A1T  CONST_33  C34   C30  C26  C23   180.00   0.0  0
 A1T  CONST_34  C33   N29  C26  C23   180.00   0.0  0
 A1T  CONST_35  C38   C36  C34  C30   180.00   0.0  0
 A1T  CONST_36  N29   C33  C36  C38   180.00   0.0  0
 A1T  CONST_37  C45   C42  C39  C37   180.00   0.0  0
 A1T  CONST_38  C44   N41  C39  C37   180.00   0.0  0
 A1T  CONST_39  C17   C19  C20  C21   180.00   0.0  0
 A1T  CONST_40  C16   C18  C20  C21   180.00   0.0  0
 A1T  CONST_41  C2    C4   C7   C11   180.00   0.0  0
 A1T  CONST_42  C2    C4   C8   C12   180.00   0.0  0
 A1T  CONST_44  C6    N3   C2   C4    180.00   0.0  0
 A1T  CONST_45  H34   C34  C30  C26   180.00   0.0  0
 A1T  CONST_46  H33   C33  N29  C26   180.00   0.0  0
 A1T  CONST_47  H30   C30  C34  C36   180.00   0.0  0
 A1T  CONST_48  H45   C45  C42  C39   180.00   0.0  0
 A1T  CONST_49  H44   C44  N41  C39   180.00   0.0  0
 A1T  CONST_50  H47   C47  C45  C42   180.00   0.0  0
 A1T  CONST_51  H42   C42  C45  C47   180.00   0.0  0
 A1T  CONST_52  H17   C17  C19  C20   180.00   0.0  0
 A1T  CONST_53  H16   C16  C18  C20   180.00   0.0  0
 A1T  CONST_54  H19   C19  C20  C18   180.00   0.0  0
 A1T  CONST_55  H18   C18  C20  C19   180.00   0.0  0
 A1T  CONST_56  H11   C11  C14  C15     0.00   0.0  0
 A1T  CONST_57  H12   C12  C14  C15     0.00   0.0  0
 A1T  CONST_58  H7    C7   C11  C14   180.00   0.0  0
 A1T  CONST_59  H8    C8   C12  C14   180.00   0.0  0
 A1T  CONST_61  C5    N3   C2   O1    180.00   0.0  0
 A1T  CONST_62  C6    N3   C2   O1      0.00   0.0  0
 A1T  CONST_64  C21   N22  C23  C26   180.00   0.0  0
 A1T  CONST_65  C21   N22  C23  O25     0.00   0.0  0
 A1T  Var_01    N35   C32  C28  C24    56.63  30.0  1
 A1T  Var_02    N35   C31  C27  C24   -57.63  30.0  1
 A1T  Var_03    C31   N35  C32  C28   -58.75  30.0  1
 A1T  Var_04    C27   C31  N35  C32    59.45  30.0  1
 A1T  Var_05    C13   C9   C5   N3    -54.59  30.0  1
 A1T  Var_06    C13   C10  C6   N3     54.83  30.0  1
 A1T  Var_07    C9    C5   N3   C6     58.38  30.0  1
 A1T  Var_08    C9    C13  C10  C6    -53.02  30.0  1
 A1T  Var_09    C5    N3   C6   C10   -58.06  30.0  1
 A1T  Var_10    C5    C9   C13  C10    52.53  30.0  1
 A1T  Var_11    C39   C37  N35  C32   -64.79  30.0  3
 A1T  Var_12    C42   C39  C37  N35   120.73  30.0  2
 A1T  Var_13    N3    C2   C4   C7   -126.75  30.0  2
 A1T  Var_14    C30   C26  C23  O25    42.00  30.0  2
 A1T  Var_15    C40   C38  C36  C34   -84.56  30.0  2
 A1T  Var_16    C19   C20  C21  N22  -121.70  30.0  2
 A1T  Var_17    C20   C21  N22  C24  -127.60  30.0  3
 A1T  Var_18    C43   C40  C38  C36  -178.36  30.0  3
 A1T  Var_19    C46   C43  C40  C38   179.13  30.0  3
 A1T  Var_20    C48   C46  C43  C40  -179.39  30.0  3
 A1T  Var_21    H481  C48  C46  C43    59.24  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
 A1T  chir_01  C24  N22  C28  C27  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
 A1T  plan-1  C23  0.020
 A1T  plan-1  C26  0.020
 A1T  plan-1  C30  0.020
 A1T  plan-1  C34  0.020
 A1T  plan-1  C36  0.020
 A1T  plan-1  C38  0.020
 A1T  plan-1  C33  0.020
 A1T  plan-1  N29  0.020
 A1T  plan-1  H30  0.020
 A1T  plan-1  H34  0.020
 A1T  plan-1  H33  0.020
 A1T  plan-2  C37  0.020
 A1T  plan-2  C39  0.020
 A1T  plan-2  C42  0.020
 A1T  plan-2  C45  0.020
 A1T  plan-2  C47  0.020
 A1T  plan-2  C44  0.020
 A1T  plan-2  N41  0.020
 A1T  plan-2  H42  0.020
 A1T  plan-2  H45  0.020
 A1T  plan-2  H47  0.020
 A1T  plan-2  H44  0.020
 A1T  plan-3  C21  0.020
 A1T  plan-3  C20  0.020
 A1T  plan-3  C18  0.020
 A1T  plan-3  C16  0.020
 A1T  plan-3  C19  0.020
 A1T  plan-3  C17  0.020
 A1T  plan-3  C15  0.020
 A1T  plan-3  C14  0.020
 A1T  plan-3  H18  0.020
 A1T  plan-3  H16  0.020
 A1T  plan-3  H19  0.020
 A1T  plan-3  H17  0.020
 A1T  plan-4  C15  0.020
 A1T  plan-4  C14  0.020
 A1T  plan-4  C11  0.020
 A1T  plan-4  C7   0.020
 A1T  plan-4  C12  0.020
 A1T  plan-4  C8   0.020
 A1T  plan-4  C4   0.020
 A1T  plan-4  C2   0.020
 A1T  plan-4  H11  0.020
 A1T  plan-4  H7   0.020
 A1T  plan-4  H12  0.020
 A1T  plan-4  H8   0.020
 A1T  plan-5  C4   0.020
 A1T  plan-5  C2   0.020
 A1T  plan-5  O1   0.020
 A1T  plan-5  N3   0.020
 A1T  plan-5  C6   0.020
 A1T  plan-5  C5   0.020
 A1T  plan-6  O25  0.020
 A1T  plan-6  C23  0.020
 A1T  plan-6  C26  0.020
 A1T  plan-6  N22  0.020
 A1T  plan-6  C24  0.020
 A1T  plan-6  C21  0.020

