# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 07:40:42 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)N(CCNCCN(Cc2ccccc2)[S](=O)(=O)c3ccc(N)cc3)Cc4ccccc4
#
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
 LJH  LJH  N,N'-(iminodiethane-2,1-diyl)bis(4-amino-N-benzylbenzenesulfonamide)  ligand  76  41  .  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_LJH
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
 LJH  N1    N  NH1   0  -0.607  -0.3525   0.5723  -0.5303
 LJH  C5    C  CH2   0  -0.269  -1.6788   0.5490   0.0492
 LJH  C6    C  CH2   0  -0.334  -2.6733   1.1308  -0.9538
 LJH  C8    C  CH2   0  -0.378   3.7631  -1.5898  -0.0859
 LJH  C10   C  CR16  0  -0.306   2.6683  -3.3795  -1.4714
 LJH  C13   C  CR16  0  -0.233   1.2480  -4.3120   0.7183
 LJH  C17   C  CR16  0  -0.234   4.6586   2.7414  -0.0394
 LJH  C28   C  CR16  0  -0.243  -4.6814   5.1142   0.0979
 LJH  C2    C  CH2   0  -0.248   0.6644   0.0829   0.3795
 LJH  C3    C  CH2   0  -0.330   2.0274   0.1641  -0.2898
 LJH  N4    N  N     0  -0.563   3.0847  -0.4469   0.5188
 LJH  C27   C  CR16  0  -0.275  -4.8543   3.7455  -0.0375
 LJH  C31   C  CR16  0  -0.310  -3.4981   3.3793   1.9064
 LJH  C30   C  CR16  0  -0.241  -3.3270   4.7521   2.0478
 LJH  C29   C  CR16  0  -0.265  -3.9171   5.6220   1.1434
 LJH  C25   C  CH2   0  -0.375  -4.4761   1.3806   0.7281
 LJH  N7    N  N     0  -0.568  -4.0783   0.9354  -0.6036
 LJH  C18   C  CR16  0  -0.322   5.4758   3.4383  -0.9036
 LJH  C16   C  CR6   0  -0.223   5.0402   1.4840   0.4237
 LJH  C14   C  CR16  0  -0.270   2.0971  -3.2255   0.8531
 LJH  C9    C  CR6   0   0.106   2.8178  -2.7521  -0.2411
 LJH  C11   C  CR16  0  -0.240   1.8230  -4.4748  -1.6087
 LJH  S15   S  S     0   1.361   3.9761   0.5661   1.4752
 LJH  O24   O  OS    0  -0.655   3.0305   1.4932   2.0798
 LJH  O23   O  OS    0  -0.657   4.7963  -0.2781   2.3320
 LJH  C21   C  CR16  0  -0.231   6.2559   0.9364   0.0162
 LJH  C20   C  CR16  0  -0.322   7.0735   1.6310  -0.8484
 LJH  C19   C  CR6   0   0.351   6.7000   2.8978  -1.3322
 LJH  N22   N  NH2   0  -0.854   7.4848   3.5661  -2.2159
 LJH  C12   C  CR16  0  -0.276   1.1131  -4.9432  -0.5136
 LJH  S32   S  S     0   1.367  -4.8568  -0.3674  -1.2706
 LJH  O41   O  OS    0  -0.658  -6.2414  -0.2954  -0.8266
 LJH  O40   O  OS    0  -0.658  -4.5691  -0.3396  -2.6970
 LJH  C33   C  CR6   0  -0.231  -4.1294  -1.8152  -0.5973
 LJH  C38   C  CR16  0  -0.230  -4.5420  -2.2747   0.6513
 LJH  C37   C  CR16  0  -0.319  -3.9165  -3.3585   1.2290
 LJH  C36   C  CR6   0   0.346  -2.8580  -4.0128   0.5753
 LJH  N39   N  NH2   0  -0.855  -2.2236  -5.0624   1.1628
 LJH  C35   C  CR16  0  -0.301  -2.4548  -3.5340  -0.6826
 LJH  C34   C  CR16  0  -0.236  -3.0841  -2.4524  -1.2610
 LJH  C26   C  CR6   0   0.107  -4.2653   2.8657   0.8683
 LJH  HN1   H  HNH1  0   0.340  -0.3523  -0.0114  -1.3601
 LJH  H5    H  HCH2  0   0.216  -1.9922  -0.4582   0.3611
 LJH  H5A   H  HCH2  0   0.231  -1.6640   1.1641   0.9533
 LJH  H6    H  HCH2  0   0.269  -2.5006   2.2040  -1.0576
 LJH  H6A   H  HCH2  0   0.265  -2.4980   0.7046  -1.9419
 LJH  H8    H  HCH2  0   0.258   4.1877  -1.3223  -1.0600
 LJH  H8A   H  HCH2  0   0.286   4.5924  -1.8925   0.5535
 LJH  H13   H  HCR6  0   0.250   0.6858  -4.6649   1.5729
 LJH  H17   H  HCR6  0   0.279   3.7290   3.1910   0.2833
 LJH  H28   H  HCR6  0   0.256  -5.1444   5.7874  -0.6121
 LJH  H2    H  HCH2  0   0.232   0.6606   0.7070   1.2749
 LJH  H2A   H  HCH2  0   0.211   0.4835  -0.9516   0.7072
 LJH  H3    H  HCH2  0   0.259   1.9979  -0.3750  -1.2396
 LJH  H3A   H  HCH2  0   0.261   2.2589   1.2012  -0.5488
 LJH  H27   H  HCR6  0   0.251  -5.4472   3.3547  -0.8560
 LJH  H31   H  HCR6  0   0.252  -3.0260   2.7052   2.6120
 LJH  H30   H  HCR6  0   0.257  -2.7291   5.1386   2.8630
 LJH  H29   H  HCR6  0   0.257  -3.7822   6.6907   1.2492
 LJH  H25   H  HCH2  0   0.295  -5.5319   1.1572   0.8717
 LJH  H25A  H  HCH2  0   0.255  -3.9326   0.8489   1.5167
 LJH  H18   H  HCR6  0   0.270   5.1733   4.4180  -1.2517
 LJH  H14   H  HCR6  0   0.252   2.1987  -2.7355   1.8141
 LJH  H11   H  HCR6  0   0.256   1.7182  -4.9573  -2.5719
 LJH  H21   H  HCR6  0   0.278   6.5792  -0.0298   0.3810
 LJH  H20   H  HCR6  0   0.271   8.0183   1.1979  -1.1529
 LJH  HN22  H  HNH2  0   0.394   7.3205   4.5490  -2.3530
 LJH  HN2A  H  HNH2  0   0.394   8.4470   3.2885  -2.3095
 LJH  H12   H  HCR6  0   0.256   0.4586  -5.7997  -0.6199
 LJH  H38   H  HCR6  0   0.277  -5.3580  -1.7980   1.1790
 LJH  H37   H  HCR6  0   0.271  -4.2490  -3.7133   2.1965
 LJH  HN39  H  HNH2  0   0.394  -2.6964  -5.5464   1.9078
 LJH  HN3A  H  HNH2  0   0.392  -1.6607  -5.6598   0.5822
 LJH  H35   H  HCR6  0   0.263  -1.6426  -4.0192  -1.2094
 LJH  H34   H  HCR6  0   0.278  -2.7583  -2.1150  -2.2360
 LJH  H10   H  HCR6  0   0.252   3.2171  -3.0117  -2.3308

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
 LJH  N1   C5    single    1.448  0.020  1.448
 LJH  N1   C2    single    1.450  0.020  1.450
 LJH  C5   C6    single    1.528  0.020  1.528
 LJH  C6   N7    single    1.461  0.020  1.461
 LJH  C8   N4    single    1.460  0.020  1.460
 LJH  C8   C9    single    1.506  0.020  1.506
 LJH  C10  C9    aromatic  1.389  0.020  1.389
 LJH  C10  C11   aromatic  1.390  0.020  1.390
 LJH  C13  C14   aromatic  1.386  0.020  1.386
 LJH  C13  C12   aromatic  1.391  0.020  1.391
 LJH  C17  C18   aromatic  1.379  0.020  1.379
 LJH  C17  C16   aromatic  1.393  0.020  1.393
 LJH  C28  C27   aromatic  1.386  0.020  1.386
 LJH  C28  C29   aromatic  1.391  0.020  1.391
 LJH  C2   C3    single    1.521  0.020  1.521
 LJH  C3   N4    single    1.465  0.020  1.465
 LJH  N4   S15   single    1.654  0.020  1.654
 LJH  C27  C26   aromatic  1.393  0.020  1.393
 LJH  C31  C30   aromatic  1.391  0.020  1.391
 LJH  C31  C26   aromatic  1.389  0.020  1.389
 LJH  C30  C29   aromatic  1.387  0.020  1.387
 LJH  C25  N7    single    1.459  0.020  1.459
 LJH  C25  C26   single    1.506  0.020  1.506
 LJH  N7   S32   single    1.658  0.020  1.658
 LJH  C18  C19   aromatic  1.405  0.020  1.405
 LJH  C16  S15   single    1.755  0.020  1.755
 LJH  C16  C21   aromatic  1.394  0.020  1.394
 LJH  C14  C9    aromatic  1.393  0.020  1.393
 LJH  C11  C12   aromatic  1.387  0.020  1.387
 LJH  S15  O24   double    1.456  0.020  1.456
 LJH  S15  O23   double    1.456  0.020  1.456
 LJH  C21  C20   aromatic  1.378  0.020  1.378
 LJH  C20  C19   aromatic  1.407  0.020  1.407
 LJH  C19  N22   single    1.358  0.020  1.358
 LJH  S32  O41   double    1.456  0.020  1.456
 LJH  S32  O40   double    1.455  0.020  1.455
 LJH  S32  C33   single    1.755  0.020  1.755
 LJH  C33  C38   aromatic  1.393  0.020  1.393
 LJH  C33  C34   aromatic  1.393  0.020  1.393
 LJH  C38  C37   aromatic  1.378  0.020  1.378
 LJH  C37  C36   aromatic  1.406  0.020  1.406
 LJH  C36  N39   single    1.360  0.020  1.360
 LJH  C36  C35   aromatic  1.405  0.020  1.405
 LJH  C35  C34   aromatic  1.379  0.020  1.379
 LJH  N1   HN1   single    0.890  0.020  1.040
 LJH  C5   H5    single    0.970  0.020  1.090
 LJH  C5   H5A   single    0.970  0.020  1.090
 LJH  C6   H6    single    0.970  0.020  1.090
 LJH  C6   H6A   single    0.970  0.020  1.090
 LJH  C8   H8    single    0.970  0.020  1.090
 LJH  C8   H8A   single    0.970  0.020  1.090
 LJH  C10  H10   single    0.930  0.020  1.080
 LJH  C13  H13   single    0.930  0.020  1.080
 LJH  C17  H17   single    0.930  0.020  1.080
 LJH  C28  H28   single    0.930  0.020  1.080
 LJH  C2   H2    single    0.970  0.020  1.090
 LJH  C2   H2A   single    0.970  0.020  1.090
 LJH  C3   H3    single    0.970  0.020  1.090
 LJH  C3   H3A   single    0.970  0.020  1.090
 LJH  C27  H27   single    0.930  0.020  1.080
 LJH  C31  H31   single    0.930  0.020  1.080
 LJH  C30  H30   single    0.930  0.020  1.080
 LJH  C29  H29   single    0.930  0.020  1.080
 LJH  C25  H25   single    0.970  0.020  1.090
 LJH  C25  H25A  single    0.970  0.020  1.090
 LJH  C18  H18   single    0.930  0.020  1.080
 LJH  C14  H14   single    0.930  0.020  1.080
 LJH  C11  H11   single    0.930  0.020  1.080
 LJH  C21  H21   single    0.930  0.020  1.080
 LJH  C20  H20   single    0.930  0.020  1.080
 LJH  N22  HN22  single    0.890  0.020  1.040
 LJH  N22  HN2A  single    0.890  0.020  1.040
 LJH  C12  H12   single    0.930  0.020  1.080
 LJH  C38  H38   single    0.930  0.020  1.080
 LJH  C37  H37   single    0.930  0.020  1.080
 LJH  N39  HN39  single    0.890  0.020  1.040
 LJH  N39  HN3A  single    0.890  0.020  1.040
 LJH  C35  H35   single    0.930  0.020  1.080
 LJH  C34  H34   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
 LJH  HN1   N1   C2    108.60  3.000
 LJH  HN1   N1   C5    108.57  3.000
 LJH  C2    N1   C5    112.71  3.000
 LJH  H5A   C5   H5    106.53  3.000
 LJH  H5A   C5   C6    109.72  3.000
 LJH  H5    C5   C6    110.45  3.000
 LJH  H5A   C5   N1    108.03  3.000
 LJH  H5    C5   N1    112.91  3.000
 LJH  C6    C5   N1    109.12  3.000
 LJH  H6A   C6   H6    105.82  3.000
 LJH  H6A   C6   N7    108.63  3.000
 LJH  H6    C6   N7    107.83  3.000
 LJH  H6A   C6   C5    109.97  3.000
 LJH  H6    C6   C5    109.50  3.000
 LJH  N7    C6   C5    114.69  3.000
 LJH  H8A   C8   H8    107.12  3.000
 LJH  H8A   C8   C9    108.88  3.000
 LJH  H8    C8   C9    109.88  3.000
 LJH  H8A   C8   N4    109.14  3.000
 LJH  H8    C8   N4    110.92  3.000
 LJH  C9    C8   N4    110.80  3.000
 LJH  H10   C10  C11   119.79  3.000
 LJH  H10   C10  C9    119.63  3.000
 LJH  C11   C10  C9    120.58  3.000
 LJH  H13   C13  C12   120.08  3.000
 LJH  H13   C13  C14   119.82  3.000
 LJH  C12   C13  C14   120.10  3.000
 LJH  H17   C17  C16   120.75  3.000
 LJH  H17   C17  C18   119.10  3.000
 LJH  C16   C17  C18   120.15  3.000
 LJH  H28   C28  C29   120.06  3.000
 LJH  H28   C28  C27   119.78  3.000
 LJH  C29   C28  C27   120.16  3.000
 LJH  H2A   C2   H2    107.02  3.000
 LJH  H2A   C2   C3    109.19  3.000
 LJH  H2    C2   C3    109.49  3.000
 LJH  H2A   C2   N1    112.89  3.000
 LJH  H2    C2   N1    108.63  3.000
 LJH  C3    C2   N1    109.54  3.000
 LJH  H3A   C3   H3    105.53  3.000
 LJH  H3A   C3   N4    111.93  3.000
 LJH  H3    C3   N4    107.07  3.000
 LJH  H3A   C3   C2    110.15  3.000
 LJH  H3    C3   C2    109.40  3.000
 LJH  N4    C3   C2    112.45  3.000
 LJH  S15   N4   C3    116.93  3.000
 LJH  S15   N4   C8    117.94  3.000
 LJH  C3    N4   C8    115.68  3.000
 LJH  H27   C27  C26   119.64  3.000
 LJH  H27   C27  C28   119.87  3.000
 LJH  C26   C27  C28   120.48  3.000
 LJH  H31   C31  C26   119.80  3.000
 LJH  H31   C31  C30   119.61  3.000
 LJH  C26   C31  C30   120.59  3.000
 LJH  H30   C30  C29   120.15  3.000
 LJH  H30   C30  C31   119.81  3.000
 LJH  C29   C30  C31   120.04  3.000
 LJH  H29   C29  C30   120.17  3.000
 LJH  H29   C29  C28   120.16  3.000
 LJH  C30   C29  C28   119.66  3.000
 LJH  H25A  C25  H25   106.66  3.000
 LJH  H25A  C25  C26   110.01  3.000
 LJH  H25   C25  C26   109.00  3.000
 LJH  H25A  C25  N7    111.94  3.000
 LJH  H25   C25  N7    108.78  3.000
 LJH  C26   C25  N7    110.33  3.000
 LJH  S32   N7   C25   118.61  3.000
 LJH  S32   N7   C6    117.40  3.000
 LJH  C25   N7   C6    116.10  3.000
 LJH  H18   C18  C19   119.56  3.000
 LJH  H18   C18  C17   119.56  3.000
 LJH  C19   C18  C17   120.88  3.000
 LJH  C21   C16  S15   119.89  3.000
 LJH  C21   C16  C17   119.75  3.000
 LJH  S15   C16  C17   120.33  3.000
 LJH  H14   C14  C9    119.63  3.000
 LJH  H14   C14  C13   119.90  3.000
 LJH  C9    C14  C13   120.47  3.000
 LJH  C14   C9   C10   119.11  3.000
 LJH  C14   C9   C8    120.40  3.000
 LJH  C10   C9   C8    120.49  3.000
 LJH  H11   C11  C12   120.18  3.000
 LJH  H11   C11  C10   119.86  3.000
 LJH  C12   C11  C10   119.96  3.000
 LJH  O23   S15  O24   119.40  3.000
 LJH  O23   S15  C16   108.32  3.000
 LJH  O24   S15  C16   108.04  3.000
 LJH  O23   S15  N4    106.79  3.000
 LJH  O24   S15  N4    106.27  3.000
 LJH  C16   S15  N4    107.49  3.000
 LJH  H21   C21  C20   118.97  3.000
 LJH  H21   C21  C16   120.84  3.000
 LJH  C20   C21  C16   120.19  3.000
 LJH  H20   C20  C19   119.68  3.000
 LJH  H20   C20  C21   119.50  3.000
 LJH  C19   C20  C21   120.82  3.000
 LJH  N22   C19  C20   120.91  3.000
 LJH  N22   C19  C18   120.85  3.000
 LJH  C20   C19  C18   118.22  3.000
 LJH  HN2A  N22  HN22  114.41  3.000
 LJH  HN2A  N22  C19   118.54  3.000
 LJH  HN22  N22  C19   118.38  3.000
 LJH  H12   C12  C11   119.93  3.000
 LJH  H12   C12  C13   120.30  3.000
 LJH  C11   C12  C13   119.78  3.000
 LJH  C33   S32  O40   108.06  3.000
 LJH  C33   S32  O41   108.54  3.000
 LJH  O40   S32  O41   119.08  3.000
 LJH  C33   S32  N7    107.42  3.000
 LJH  O40   S32  N7    106.65  3.000
 LJH  O41   S32  N7    106.56  3.000
 LJH  C34   C33  C38   119.91  3.000
 LJH  C34   C33  S32   120.39  3.000
 LJH  C38   C33  S32   119.56  3.000
 LJH  H38   C38  C37   118.95  3.000
 LJH  H38   C38  C33   121.00  3.000
 LJH  C37   C38  C33   120.05  3.000
 LJH  H37   C37  C36   119.62  3.000
 LJH  H37   C37  C38   119.53  3.000
 LJH  C36   C37  C38   120.85  3.000
 LJH  C35   C36  N39   121.06  3.000
 LJH  C35   C36  C37   118.28  3.000
 LJH  N39   C36  C37   120.64  3.000
 LJH  HN3A  N39  HN39  113.88  3.000
 LJH  HN3A  N39  C36   118.06  3.000
 LJH  HN39  N39  C36   118.15  3.000
 LJH  H35   C35  C34   119.33  3.000
 LJH  H35   C35  C36   119.88  3.000
 LJH  C34   C35  C36   120.80  3.000
 LJH  H34   C34  C35   119.04  3.000
 LJH  H34   C34  C33   120.85  3.000
 LJH  C35   C34  C33   120.11  3.000
 LJH  C25   C26  C31   120.75  3.000
 LJH  C25   C26  C27   120.19  3.000
 LJH  C31   C26  C27   119.06  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
 LJH  CONST_01  C13  C14  C9   C10     0.00   0.0  0
 LJH  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 LJH  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 LJH  CONST_04  C20  C21  C16  C17     0.00   0.0  0
 LJH  CONST_05  C31  C26  C27  C28     0.00   0.0  0
 LJH  CONST_06  C31  C30  C29  C28     0.00   0.0  0
 LJH  CONST_07  C30  C29  C28  C27     0.00   0.0  0
 LJH  CONST_08  C30  C31  C26  C27     0.00   0.0  0
 LJH  CONST_09  C26  C27  C28  C29     0.00   0.0  0
 LJH  CONST_10  C26  C31  C30  C29     0.00   0.0  0
 LJH  CONST_11  C21  C16  C17  C18     0.00   0.0  0
 LJH  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 LJH  CONST_13  C19  C18  C17  C16     0.00   0.0  0
 LJH  CONST_14  C19  C20  C21  C16     0.00   0.0  0
 LJH  CONST_15  C11  C12  C13  C14     0.00   0.0  0
 LJH  CONST_16  C11  C10  C9   C14     0.00   0.0  0
 LJH  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 LJH  CONST_18  C12  C13  C14  C9      0.00   0.0  0
 LJH  CONST_19  C36  C37  C38  C33     0.00   0.0  0
 LJH  CONST_20  C36  C35  C34  C33     0.00   0.0  0
 LJH  CONST_21  C35  C34  C33  C38     0.00   0.0  0
 LJH  CONST_22  C35  C36  C37  C38     0.00   0.0  0
 LJH  CONST_23  C34  C33  C38  C37     0.00   0.0  0
 LJH  CONST_24  C34  C35  C36  C37     0.00   0.0  0
 LJH  CONST_25  C11  C10  C9   C8    180.00   0.0  0
 LJH  CONST_26  C13  C14  C9   C8    180.00   0.0  0
 LJH  CONST_27  N22  C19  C18  C17   180.00   0.0  0
 LJH  CONST_28  C25  C26  C27  C28   180.00   0.0  0
 LJH  CONST_29  C25  C26  C31  C30   180.00   0.0  0
 LJH  CONST_30  S15  C16  C17  C18   180.00   0.0  0
 LJH  CONST_31  C20  C21  C16  S15   180.00   0.0  0
 LJH  CONST_32  N22  C19  C20  C21   180.00   0.0  0
 LJH  CONST_33  C37  C38  C33  S32   180.00   0.0  0
 LJH  CONST_34  C35  C34  C33  S32   180.00   0.0  0
 LJH  CONST_35  N39  C36  C37  C38   180.00   0.0  0
 LJH  CONST_36  C34  C35  C36  N39   180.00   0.0  0
 LJH  CONST_37  H14  C14  C9   C10   180.00   0.0  0
 LJH  CONST_38  H12  C12  C11  C10   180.00   0.0  0
 LJH  CONST_39  H11  C11  C12  C13   180.00   0.0  0
 LJH  CONST_40  H21  C21  C16  C17   180.00   0.0  0
 LJH  CONST_41  H30  C30  C29  C28   180.00   0.0  0
 LJH  CONST_42  H29  C29  C28  C27   180.00   0.0  0
 LJH  CONST_43  H31  C31  C26  C27   180.00   0.0  0
 LJH  CONST_44  H27  C27  C26  C31   180.00   0.0  0
 LJH  CONST_45  H28  C28  C29  C30   180.00   0.0  0
 LJH  CONST_46  H20  C20  C19  C18   180.00   0.0  0
 LJH  CONST_47  H18  C18  C17  C16   180.00   0.0  0
 LJH  CONST_48  H10  C10  C9   C14   180.00   0.0  0
 LJH  CONST_49  H13  C13  C14  C9    180.00   0.0  0
 LJH  CONST_50  H17  C17  C16  C21   180.00   0.0  0
 LJH  CONST_51  H37  C37  C38  C33   180.00   0.0  0
 LJH  CONST_52  H35  C35  C34  C33   180.00   0.0  0
 LJH  CONST_53  H34  C34  C33  C38   180.00   0.0  0
 LJH  CONST_54  H38  C38  C37  C36   180.00   0.0  0
 LJH  Var_01    N4   C8   C9   C10   127.48  30.0  2
 LJH  Var_02    N4   S15  C16  C17    94.26  30.0  2
 LJH  Var_03    N7   C25  C26  C27    55.41  30.0  2
 LJH  Var_04    C38  C33  S32  N7     82.38  30.0  2
 LJH  Var_05    C26  C25  N7   C6     61.88  30.0  2
 LJH  Var_06    C33  S32  N7   C6     66.77  30.0  3
 LJH  Var_07    C16  S15  N4   C8     71.94  30.0  3
 LJH  Var_08    C9   C8   N4   C3    -66.05  30.0  2
 LJH  Var_09    N7   C6   C5   N1    168.87  30.0  3
 LJH  Var_10    N4   C3   C2   N1   -173.89  30.0  3
 LJH  Var_11    C3   C2   N1   C5   -178.90  30.0  3
 LJH  Var_12    C25  N7   C6   C5     53.15  30.0  3
 LJH  Var_13    C2   N1   C5   C6    177.76  30.0  2
 LJH  Var_14    C2   C3   N4   C8    118.03  30.0  2

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
 LJH  plan-1  C8    0.020
 LJH  plan-1  C10   0.020
 LJH  plan-1  C13   0.020
 LJH  plan-1  C14   0.020
 LJH  plan-1  C9    0.020
 LJH  plan-1  C11   0.020
 LJH  plan-1  C12   0.020
 LJH  plan-1  H13   0.020
 LJH  plan-1  H14   0.020
 LJH  plan-1  H11   0.020
 LJH  plan-1  H12   0.020
 LJH  plan-1  H10   0.020
 LJH  plan-2  C17   0.020
 LJH  plan-2  C18   0.020
 LJH  plan-2  C16   0.020
 LJH  plan-2  S15   0.020
 LJH  plan-2  C21   0.020
 LJH  plan-2  C20   0.020
 LJH  plan-2  C19   0.020
 LJH  plan-2  N22   0.020
 LJH  plan-2  H17   0.020
 LJH  plan-2  H18   0.020
 LJH  plan-2  H21   0.020
 LJH  plan-2  H20   0.020
 LJH  plan-3  C28   0.020
 LJH  plan-3  C27   0.020
 LJH  plan-3  C31   0.020
 LJH  plan-3  C30   0.020
 LJH  plan-3  C29   0.020
 LJH  plan-3  C25   0.020
 LJH  plan-3  C26   0.020
 LJH  plan-3  H28   0.020
 LJH  plan-3  H27   0.020
 LJH  plan-3  H31   0.020
 LJH  plan-3  H30   0.020
 LJH  plan-3  H29   0.020
 LJH  plan-4  S32   0.020
 LJH  plan-4  C33   0.020
 LJH  plan-4  C38   0.020
 LJH  plan-4  C37   0.020
 LJH  plan-4  C36   0.020
 LJH  plan-4  N39   0.020
 LJH  plan-4  C35   0.020
 LJH  plan-4  C34   0.020
 LJH  plan-4  H38   0.020
 LJH  plan-4  H37   0.020
 LJH  plan-4  H35   0.020
 LJH  plan-4  H34   0.020
 LJH  plan-5  C19   0.020
 LJH  plan-5  N22   0.020
 LJH  plan-5  HN22  0.020
 LJH  plan-5  HN2A  0.020
 LJH  plan-6  C36   0.020
 LJH  plan-6  N39   0.020
 LJH  plan-6  HN39  0.020
 LJH  plan-6  HN3A  0.020

