# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 08:56:00 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(NCCN[S](=O)(=O)c2ccc3ccccc3c2)c1c4ccc5OC(C)(C)C(=O)N(CCCOC)c5c4
#
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
 LIX  LIX  N-[2-({2-amino-6-ethyl-5-[4-(3-methoxypropyl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl]pyrimidin-4-yl}amino)ethyl]naphthalene-2-sulfonamide  ligand  82  44  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LIX
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
 LIX  N1    N  N     0  -0.518   3.4870   2.4304   2.1183
 LIX  N3    N  NH1   0  -0.688   3.0357   0.7629   3.6371
 LIX  C4    C  CR6   0  -0.158   1.5026   1.1235   1.8281
 LIX  C5    C  CH2   0  -0.504   0.0526   1.5933  -0.1792
 LIX  C6    C  CH3   0  -0.659   0.4416   0.8058  -1.4300
 LIX  C7    C  CR16  0  -0.288  -0.3116   0.1860   3.2811
 LIX  C8    C  CR16  0  -0.348  -1.0796  -0.8849   3.7178
 LIX  C10   C  CR6   0   0.328   0.0251  -2.3305   2.1333
 LIX  C15   C  C     0   0.571  -0.3829  -4.6978   2.1903
 LIX  C20   C  CH2   0  -0.303   4.1306   1.1075   4.5130
 LIX  C21   C  CH2   0  -0.307   4.9829  -0.1080   4.8325
 LIX  C24   C  CR16  0  -0.304   4.7023  -4.8268   7.5390
 LIX  C26   C  CR66  0   0.141   4.0052  -5.3367   5.2513
 LIX  C28   C  CR16  0  -0.247   3.1450  -6.6159   7.1101
 LIX  O5    O  OS    0  -0.654   7.5874  -1.5862   4.6616
 LIX  O4    O  OS    0  -0.647   6.9546  -2.2277   2.3069
 LIX  C30   C  CR6   0  -0.217   5.6245  -3.2824   4.2980
 LIX  C29   C  CR16  0  -0.291   5.5862  -3.5182   5.6451
 LIX  C25   C  CR66  0   0.125   4.7703  -4.5534   6.1533
 LIX  C31   C  CR16  0  -0.264   4.8748  -4.0581   3.3868
 LIX  C32   C  CR16  0  -0.312   4.0828  -5.0621   3.8652
 LIX  C27   C  CR16  0  -0.306   3.1939  -6.3737   5.7641
 LIX  C23   C  CR16  0  -0.254   3.9054  -5.8355   8.0063
 LIX  N6    N  NC1   0  -0.725   5.5464  -0.6407   3.5971
 LIX  C1    C  CR6   0   0.552   2.6854   1.4593   2.5302
 LIX  C3    C  CR6   0   0.282   1.2450   1.8678   0.6900
 LIX  N2    N  N     0  -0.507   2.0520   2.8476   0.2733
 LIX  C2    C  CR6   0   0.525   3.1357   3.0793   1.0082
 LIX  N4    N  NH2   0  -0.824   3.9424   4.0938   0.6190
 LIX  C12   C  CR6   0  -0.026   0.6426   0.0084   2.2843
 LIX  C11   C  CR16  0  -0.351   0.8088  -1.2581   1.7269
 LIX  N5    N  NT    0  -0.570   0.1115  -3.6023   1.5511
 LIX  C16   C  CH2   0  -0.346   0.8897  -3.7864   0.3336
 LIX  C18   C  CH2   0  -0.121   3.2521  -3.7988  -0.5558
 LIX  O1    O  O2    0  -0.477   4.5751  -4.1036  -0.1959
 LIX  C19   C  CH3   0  -0.391   5.5153  -3.7096  -1.1620
 LIX  C14   C  CT    0   0.037  -1.0248  -4.4413   3.5534
 LIX  O2    O  O2    0  -0.477  -1.6793  -3.1701   3.5483
 LIX  C9    C  CR6   0   0.337  -0.9143  -2.1333   3.1463
 LIX  HN3   H  HNH1  0   0.400   2.3399   0.1384   4.0149
 LIX  H51   H  HCH2  0   0.243  -0.7093   1.0479   0.3780
 LIX  H52   H  HCH2  0   0.248  -0.3847   2.5487  -0.4765
 LIX  H61   H  HCH3  0   0.231   1.1987   1.3360  -2.0078
 LIX  H62   H  HCH3  0   0.238  -0.4256   0.6514  -2.0718
 LIX  H63   H  HCH3  0   0.217   0.8431  -0.1755  -1.1726
 LIX  H7    H  HCR6  0   0.256  -0.4525   1.1626   3.7259
 LIX  H8    H  HCR6  0   0.272  -1.8182  -0.7547   4.4985
 LIX  H131  H  HCH3  0   0.244   0.8554  -3.7439   4.4493
 LIX  H132  H  HCH3  0   0.262  -0.3592  -4.3045   5.6035
 LIX  H133  H  HCH3  0   0.251   0.5396  -5.4673   4.6317
 LIX  H171  H  HCH2  0   0.232   2.6833  -3.4011   1.4622
 LIX  H172  H  HCH2  0   0.257   2.4821  -5.0793   0.9864
 LIX  H201  H  HCH2  0   0.271   4.7343   1.8714   4.0296
 LIX  H202  H  HCH2  0   0.261   3.7591   1.5214   5.4538
 LIX  H211  H  HCH2  0   0.274   5.7932   0.2003   5.4912
 LIX  H212  H  HCH2  0   0.245   4.3829  -0.8537   5.3682
 LIX  H221  H  HCH3  0   0.245  -1.6854  -6.4635   3.9042
 LIX  H222  H  HCH3  0   0.250  -2.5728  -5.2382   4.8020
 LIX  H223  H  HCH3  0   0.249  -2.8800  -5.4627   3.0733
 LIX  H28   H  HCR6  0   0.267   2.5218  -7.4126   7.4945
 LIX  H29   H  HCR6  0   0.287   6.1763  -2.9294   6.3359
 LIX  H31   H  HCR6  0   0.295   4.9405  -3.8772   2.3214
 LIX  H32   H  HCR6  0   0.264   3.5058  -5.6687   3.1776
 LIX  H27   H  HCR6  0   0.263   2.6130  -6.9769   5.0774
 LIX  H23   H  HCR6  0   0.267   3.8566  -6.0417   9.0673
 LIX  HN6   H  HNC1  0   0.400   4.8655  -0.7392   2.8493
 LIX  HN41  H  HNH2  0   0.389   3.8379   4.4432  -0.3180
 LIX  HN42  H  HNH2  0   0.389   4.8688   4.1357   1.0073
 LIX  H11   H  HCR6  0   0.261   1.5631  -1.3850   0.9622
 LIX  H161  H  HCH2  0   0.260   0.7674  -2.8938  -0.2823
 LIX  H162  H  HCH2  0   0.289   0.4576  -4.6089  -0.2322
 LIX  H181  H  HCH2  0   0.207   2.9283  -4.4055  -1.4143
 LIX  H182  H  HCH2  0   0.195   3.1649  -2.7460  -0.8651
 LIX  H191  H  HCH3  0   0.203   5.3482  -4.2047  -2.1259
 LIX  H192  H  HCH3  0   0.234   6.5044  -3.9856  -0.7995
 LIX  H193  H  HCH3  0   0.204   5.4979  -2.6266  -1.3317
 LIX  O3    O  O     0  -0.456  -0.2759  -5.8212   1.7396
 LIX  C13   C  CH3   0  -0.665   0.0713  -4.4839   4.6178
 LIX  C17   C  CH2   0  -0.497   2.3602  -4.0495   0.6430
 LIX  C22   C  CH3   0  -0.661  -2.1076  -5.4634   3.8424
 LIX  S1    S  S     0   1.380   6.5745  -1.9231   3.6753
 LIX  H24   H  HCR6  0   0.265   5.2899  -4.2276   8.2236

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
 LIX  N1   C1    aromatic  1.325  0.020  1.325
 LIX  N1   C2    aromatic  1.333  0.020  1.333
 LIX  N3   C1    single    1.354  0.020  1.354
 LIX  N3   C20   single    1.444  0.020  1.444
 LIX  N3   HN3   single    0.860  0.020  1.020
 LIX  C4   C12   single    1.480  0.020  1.480
 LIX  C4   C3    aromatic  1.384  0.020  1.384
 LIX  C4   C1    aromatic  1.416  0.020  1.416
 LIX  C5   C6    single    1.528  0.020  1.528
 LIX  C5   C3    single    1.501  0.020  1.501
 LIX  C5   H51   single    0.970  0.020  1.090
 LIX  C5   H52   single    0.970  0.020  1.090
 LIX  C6   H61   single    0.970  0.020  1.090
 LIX  C6   H62   single    0.970  0.020  1.090
 LIX  C6   H63   single    0.970  0.020  1.090
 LIX  C7   C8    aromatic  1.388  0.020  1.388
 LIX  C7   C12   aromatic  1.391  0.020  1.391
 LIX  C7   H7    single    0.930  0.020  1.080
 LIX  C8   C9    aromatic  1.383  0.020  1.383
 LIX  C8   H8    single    0.930  0.020  1.080
 LIX  C10  N5    single    1.401  0.020  1.401
 LIX  C10  C9    aromatic  1.395  0.020  1.395
 LIX  C10  C11   aromatic  1.389  0.020  1.389
 LIX  C13  C14   single    1.528  0.020  1.528
 LIX  C13  H131  single    0.970  0.020  1.090
 LIX  C13  H132  single    0.970  0.020  1.090
 LIX  C13  H133  single    0.970  0.020  1.090
 LIX  C15  O3    double    1.215  0.020  1.215
 LIX  C15  C14   single    1.528  0.020  1.528
 LIX  C15  N5    single    1.361  0.020  1.361
 LIX  C17  C18   single    1.515  0.020  1.515
 LIX  C17  C16   single    1.525  0.020  1.525
 LIX  C17  H171  single    0.970  0.020  1.090
 LIX  C17  H172  single    0.970  0.020  1.090
 LIX  C20  C21   single    1.519  0.020  1.519
 LIX  C20  H201  single    0.970  0.020  1.090
 LIX  C20  H202  single    0.970  0.020  1.090
 LIX  C21  N6    single    1.459  0.020  1.459
 LIX  C21  H211  single    0.970  0.020  1.090
 LIX  C21  H212  single    0.970  0.020  1.090
 LIX  C22  C14   single    1.517  0.020  1.517
 LIX  C22  H221  single    0.970  0.020  1.090
 LIX  C22  H222  single    0.970  0.020  1.090
 LIX  C22  H223  single    0.970  0.020  1.090
 LIX  C24  C25   aromatic  1.414  0.020  1.414
 LIX  C24  C23   aromatic  1.368  0.020  1.368
 LIX  C24  H24   single    0.930  0.020  1.080
 LIX  C26  C32   aromatic  1.415  0.020  1.415
 LIX  C26  C27   aromatic  1.413  0.020  1.413
 LIX  C26  C25   aromatic  1.419  0.020  1.419
 LIX  C28  C27   aromatic  1.368  0.020  1.368
 LIX  C28  C23   aromatic  1.411  0.020  1.411
 LIX  C28  H28   single    0.930  0.020  1.080
 LIX  O5   S1    double    1.453  0.020  1.453
 LIX  S1   O4    double    1.453  0.020  1.453
 LIX  S1   C30   single    1.771  0.020  1.771
 LIX  S1   N6    single    1.646  0.020  1.646
 LIX  C30  C31   aromatic  1.412  0.020  1.412
 LIX  C30  C29   aromatic  1.368  0.020  1.368
 LIX  C29  C25   aromatic  1.413  0.020  1.413
 LIX  C29  H29   single    0.930  0.020  1.080
 LIX  C31  C32   aromatic  1.365  0.020  1.365
 LIX  C31  H31   single    0.930  0.020  1.080
 LIX  C32  H32   single    0.930  0.020  1.080
 LIX  C27  H27   single    0.930  0.020  1.080
 LIX  C23  H23   single    0.930  0.020  1.080
 LIX  N6   HN6   single    0.890  0.020  1.040
 LIX  C3   N2    aromatic  1.336  0.020  1.336
 LIX  N2   C2    aromatic  1.330  0.020  1.330
 LIX  C2   N4    single    1.353  0.020  1.353
 LIX  N4   HN41  single    0.890  0.020  1.040
 LIX  N4   HN42  single    0.890  0.020  1.040
 LIX  C12  C11   aromatic  1.394  0.020  1.394
 LIX  C11  H11   single    0.930  0.020  1.080
 LIX  N5   C16   single    1.457  0.020  1.457
 LIX  C16  H161  single    0.970  0.020  1.090
 LIX  C16  H162  single    0.970  0.020  1.090
 LIX  C18  O1    single    1.404  0.020  1.404
 LIX  C18  H181  single    0.970  0.020  1.090
 LIX  C18  H182  single    0.970  0.020  1.090
 LIX  O1   C19   single    1.405  0.020  1.405
 LIX  C19  H191  single    0.970  0.020  1.090
 LIX  C19  H192  single    0.970  0.020  1.090
 LIX  C19  H193  single    0.970  0.020  1.090
 LIX  C14  O2    single    1.430  0.020  1.430
 LIX  O2   C9    single    1.350  0.020  1.350

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
 LIX  C2    N1   C1    117.15  3.000
 LIX  HN3   N3   C1    116.51  3.000
 LIX  HN3   N3   C20   116.34  3.000
 LIX  C1    N3   C20   124.71  3.000
 LIX  C12   C4   C3    123.40  3.000
 LIX  C3    C4   C1    115.83  3.000
 LIX  C12   C4   C1    120.74  3.000
 LIX  H52   C5   H51   107.27  3.000
 LIX  H52   C5   C3    108.41  3.000
 LIX  H51   C5   C3    110.53  3.000
 LIX  H52   C5   C6    109.26  3.000
 LIX  H51   C5   C6    109.78  3.000
 LIX  C3    C5   C6    111.47  3.000
 LIX  H63   C6   H62   107.72  3.000
 LIX  H63   C6   H61   107.87  3.000
 LIX  H62   C6   H61   108.03  3.000
 LIX  H63   C6   C5    111.35  3.000
 LIX  H62   C6   C5    110.64  3.000
 LIX  H61   C6   C5    111.09  3.000
 LIX  H7    C7   C12   119.93  3.000
 LIX  H7    C7   C8    119.65  3.000
 LIX  C12   C7   C8    120.42  3.000
 LIX  H8    C8   C9    119.22  3.000
 LIX  H8    C8   C7    120.76  3.000
 LIX  C9    C8   C7    120.01  3.000
 LIX  C9    C10  N5    118.12  3.000
 LIX  C9    C10  C11   118.89  3.000
 LIX  N5    C10  C11   122.98  3.000
 LIX  C14   C15  O3    121.53  3.000
 LIX  C14   C15  N5    115.86  3.000
 LIX  O3    C15  N5    122.53  3.000
 LIX  H202  C20  H201  107.78  3.000
 LIX  H202  C20  C21   108.23  3.000
 LIX  H201  C20  C21   110.14  3.000
 LIX  H202  C20  N3    110.79  3.000
 LIX  H201  C20  N3    108.61  3.000
 LIX  C21   C20  N3    111.24  3.000
 LIX  H212  C21  H211  107.71  3.000
 LIX  H212  C21  N6    112.13  3.000
 LIX  H211  C21  N6    109.17  3.000
 LIX  H212  C21  C20   109.87  3.000
 LIX  H211  C21  C20   108.56  3.000
 LIX  N6    C21  C20   109.33  3.000
 LIX  H24   C24  C23   120.54  3.000
 LIX  H24   C24  C25   119.10  3.000
 LIX  C23   C24  C25   120.36  3.000
 LIX  C27   C26  C32   121.96  3.000
 LIX  C27   C26  C25   118.96  3.000
 LIX  C32   C26  C25   119.08  3.000
 LIX  H28   C28  C23   119.47  3.000
 LIX  H28   C28  C27   120.02  3.000
 LIX  C23   C28  C27   120.51  3.000
 LIX  C31   C30  C29   121.73  3.000
 LIX  C29   C30  S1    119.56  3.000
 LIX  C31   C30  S1    118.65  3.000
 LIX  H29   C29  C25   118.93  3.000
 LIX  H29   C29  C30   121.29  3.000
 LIX  C25   C29  C30   119.78  3.000
 LIX  C29   C25  C26   119.17  3.000
 LIX  C29   C25  C24   121.46  3.000
 LIX  C26   C25  C24   119.37  3.000
 LIX  H31   C31  C32   120.19  3.000
 LIX  H31   C31  C30   120.73  3.000
 LIX  C32   C31  C30   119.06  3.000
 LIX  H32   C32  C31   119.89  3.000
 LIX  H32   C32  C26   118.94  3.000
 LIX  C31   C32  C26   121.18  3.000
 LIX  H27   C27  C28   120.40  3.000
 LIX  H27   C27  C26   119.12  3.000
 LIX  C28   C27  C26   120.49  3.000
 LIX  H23   C23  C28   119.56  3.000
 LIX  H23   C23  C24   120.12  3.000
 LIX  C28   C23  C24   120.32  3.000
 LIX  HN6   N6   S1    112.21  3.000
 LIX  HN6   N6   C21   113.57  3.000
 LIX  S1    N6   C21   119.06  3.000
 LIX  C4    C1   N3    119.97  3.000
 LIX  C4    C1   N1    121.67  3.000
 LIX  N3    C1   N1    118.34  3.000
 LIX  N2    C3   C5    115.68  3.000
 LIX  N2    C3   C4    122.58  3.000
 LIX  C5    C3   C4    121.72  3.000
 LIX  C2    N2   C3    116.59  3.000
 LIX  N4    C2   N2    117.22  3.000
 LIX  N4    C2   N1    116.57  3.000
 LIX  N2    C2   N1    126.17  3.000
 LIX  HN42  N4   HN41  116.18  3.000
 LIX  HN42  N4   C2    118.00  3.000
 LIX  HN41  N4   C2    117.81  3.000
 LIX  C11   C12  C7    118.97  3.000
 LIX  C11   C12  C4    119.48  3.000
 LIX  C7    C12  C4    121.54  3.000
 LIX  H11   C11  C12   118.20  3.000
 LIX  H11   C11  C10   120.65  3.000
 LIX  C12   C11  C10   121.15  3.000
 LIX  C16   N5   C15   118.99  3.000
 LIX  C16   N5   C10   119.67  3.000
 LIX  C15   N5   C10   120.85  3.000
 LIX  H162  C16  H161  106.29  3.000
 LIX  H162  C16  N5    108.55  3.000
 LIX  H161  C16  N5    107.96  3.000
 LIX  H162  C16  C17   110.98  3.000
 LIX  H161  C16  C17   111.32  3.000
 LIX  N5    C16  C17   111.55  3.000
 LIX  H182  C18  H181  106.55  3.000
 LIX  H182  C18  O1    110.75  3.000
 LIX  H181  C18  O1    110.95  3.000
 LIX  H182  C18  C17   109.51  3.000
 LIX  H181  C18  C17   110.67  3.000
 LIX  O1    C18  C17   108.41  3.000
 LIX  C19   O1   C18   113.17  3.000
 LIX  H193  C19  H192  108.44  3.000
 LIX  H193  C19  H191  107.91  3.000
 LIX  H192  C19  H191  108.46  3.000
 LIX  H193  C19  O1    111.90  3.000
 LIX  H192  C19  O1    107.93  3.000
 LIX  H191  C19  O1    112.09  3.000
 LIX  O2    C14  C22   105.85  3.000
 LIX  O2    C14  C15   109.77  3.000
 LIX  C22   C14  C15   110.90  3.000
 LIX  O2    C14  C13   110.82  3.000
 LIX  C22   C14  C13   111.13  3.000
 LIX  C15   C14  C13   108.37  3.000
 LIX  C9    O2   C14   115.12  3.000
 LIX  O2    C9   C10   119.28  3.000
 LIX  O2    C9   C8    120.17  3.000
 LIX  C10   C9   C8    120.53  3.000
 LIX  H133  C13  H132  107.86  3.000
 LIX  H133  C13  H131  107.77  3.000
 LIX  H132  C13  H131  108.16  3.000
 LIX  H133  C13  C14   110.02  3.000
 LIX  H132  C13  C14   109.99  3.000
 LIX  H131  C13  C14   112.88  3.000
 LIX  H172  C17  H171  106.88  3.000
 LIX  H172  C17  C18   109.82  3.000
 LIX  H171  C17  C18   108.70  3.000
 LIX  H172  C17  C16   109.51  3.000
 LIX  H171  C17  C16   109.54  3.000
 LIX  C18   C17  C16   112.24  3.000
 LIX  H223  C22  H222  108.58  3.000
 LIX  H223  C22  H221  108.41  3.000
 LIX  H222  C22  H221  107.81  3.000
 LIX  H223  C22  C14   111.78  3.000
 LIX  H222  C22  C14   109.46  3.000
 LIX  H221  C22  C14   110.70  3.000
 LIX  N6    S1   C30   106.24  3.000
 LIX  N6    S1   O4    106.39  3.000
 LIX  C30   S1   O4    108.09  3.000
 LIX  N6    S1   O5    106.68  3.000
 LIX  C30   S1   O5    108.24  3.000
 LIX  O4    S1   O5    120.37  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
 LIX  CONST_01  C12   C4   C1   N1    180.00   0.0  0
 LIX  CONST_02  C3    C4   C1   N1      0.00   0.0  0
 LIX  CONST_03  C3    N2   C2   N1      0.00   0.0  0
 LIX  CONST_04  C8    C7   C12  C4    180.00   0.0  0
 LIX  CONST_05  C10   C11  C12  C4    180.00   0.0  0
 LIX  CONST_06  C2    N2   C3   C4      0.00   0.0  0
 LIX  CONST_07  C2    N1   C1   C4      0.00   0.0  0
 LIX  CONST_08  C10   C9   C8   C7      0.00   0.0  0
 LIX  CONST_11  C10   C11  C12  C7      0.00   0.0  0
 LIX  CONST_12  C11   C12  C7   C8      0.00   0.0  0
 LIX  CONST_13  C11   C10  C9   C8      0.00   0.0  0
 LIX  CONST_14  C32   C26  C25  C24   180.00   0.0  0
 LIX  CONST_15  C27   C26  C25  C24     0.00   0.0  0
 LIX  CONST_16  C30   C29  C25  C24   180.00   0.0  0
 LIX  CONST_17  C27   C28  C23  C24     0.00   0.0  0
 LIX  CONST_18  C30   C31  C32  C26     0.00   0.0  0
 LIX  CONST_19  C23   C28  C27  C26     0.00   0.0  0
 LIX  CONST_20  C23   C24  C25  C26     0.00   0.0  0
 LIX  CONST_21  C30   C29  C25  C26     0.00   0.0  0
 LIX  CONST_22  C32   C26  C27  C28   180.00   0.0  0
 LIX  CONST_23  C25   C26  C27  C28     0.00   0.0  0
 LIX  CONST_24  C25   C24  C23  C28     0.00   0.0  0
 LIX  CONST_25  C32   C31  C30  C29     0.00   0.0  0
 LIX  CONST_26  C23   C24  C25  C29   180.00   0.0  0
 LIX  CONST_27  C32   C26  C25  C29     0.00   0.0  0
 LIX  CONST_28  C27   C26  C25  C29   180.00   0.0  0
 LIX  CONST_29  C31   C32  C26  C25     0.00   0.0  0
 LIX  CONST_30  C31   C30  C29  C25     0.00   0.0  0
 LIX  CONST_31  C27   C26  C32  C31   180.00   0.0  0
 LIX  CONST_32  N2    C2   N1   C1      0.00   0.0  0
 LIX  CONST_34  N2    C3   C4   C1      0.00   0.0  0
 LIX  CONST_36  C12   C4   C3   N2    180.00   0.0  0
 LIX  CONST_37  C9    C8   C7   C12     0.00   0.0  0
 LIX  CONST_38  C9    C10  C11  C12     0.00   0.0  0
 LIX  CONST_39  C14   C15  N5   C10     0.00   0.0  0
 LIX  CONST_40  C2    N1   C1   N3    180.00   0.0  0
 LIX  CONST_41  C12   C4   C1   N3      0.00   0.0  0
 LIX  CONST_42  C3    C4   C1   N3    180.00   0.0  0
 LIX  CONST_43  C12   C4   C3   C5      0.00   0.0  0
 LIX  CONST_44  C1    C4   C3   C5    180.00   0.0  0
 LIX  CONST_45  C2    N2   C3   C5    180.00   0.0  0
 LIX  CONST_46  C32   C31  C30  S1    180.00   0.0  0
 LIX  CONST_47  C25   C29  C30  S1    180.00   0.0  0
 LIX  CONST_48  N4    C2   N1   C1    180.00   0.0  0
 LIX  CONST_49  N4    C2   N2   C3    180.00   0.0  0
 LIX  CONST_50  O3    C15  N5   C10   180.00   0.0  0
 LIX  CONST_51  C14   C15  N5   C16   180.00   0.0  0
 LIX  CONST_52  H7    C7   C12  C4      0.00   0.0  0
 LIX  CONST_53  H11   C11  C12  C4      0.00   0.0  0
 LIX  CONST_54  H8    C8   C9   C10   180.00   0.0  0
 LIX  CONST_55  H29   C29  C25  C24     0.00   0.0  0
 LIX  CONST_56  H28   C28  C23  C24   180.00   0.0  0
 LIX  CONST_57  H31   C31  C32  C26   180.00   0.0  0
 LIX  CONST_58  H24   C24  C25  C26   180.00   0.0  0
 LIX  CONST_59  H32   C32  C31  C30   180.00   0.0  0
 LIX  CONST_60  H23   C23  C24  C25   180.00   0.0  0
 LIX  CONST_61  H27   C27  C26  C25   180.00   0.0  0
 LIX  CONST_62  C20   N3   C1   N1      0.00   0.0  0
 LIX  CONST_63  C20   N3   C1   C4    180.00   0.0  0
 LIX  CONST_64  O3    C15  N5   C16     0.00   0.0  0
 LIX  CONST_65  HN3   N3   C1   N1    180.00   0.0  0
 LIX  Var_01    C9    C10  N5   C15   -19.59  30.0  1
 LIX  Var_02    O2    C14  C15  N5     34.42  30.0  1
 LIX  Var_03    C6    C5   C3   C4   -101.37  30.0  2
 LIX  Var_04    C17   C16  N5   C10    86.45  30.0  3
 LIX  Var_05    C31   C30  S1   O5   -160.40  30.0  2
 LIX  Var_06    H131  C13  C14  C15    59.15  30.0  3
 LIX  Var_07    H221  C22  C14  C15    63.29  30.0  3
 LIX  Var_08    C1    N3   C20  C21  -133.02  30.0  2
 LIX  Var_09    C30   S1   N6   C21    64.56  30.0  2
 LIX  Var_10    C18   C17  C16  N5   -161.39  30.0  1
 LIX  Var_11    H61   C6   C5   C3    -57.57  30.0  3
 LIX  Var_12    N6    C21  C20  N3     60.89  30.0  3
 LIX  Var_13    S1    N6   C21  C20   177.03  30.0  3
 LIX  Var_14    O1    C18  C17  C16  -178.20  30.0  3
 LIX  Var_15    H191  C19  O1   C18   -60.55  30.0  3

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
 LIX  plan-1  N1    0.020
 LIX  plan-1  N3    0.020
 LIX  plan-1  C4    0.020
 LIX  plan-1  C5    0.020
 LIX  plan-1  C1    0.020
 LIX  plan-1  C3    0.020
 LIX  plan-1  N2    0.020
 LIX  plan-1  C2    0.020
 LIX  plan-1  N4    0.020
 LIX  plan-1  C12   0.020
 LIX  plan-2  C4    0.020
 LIX  plan-2  C7    0.020
 LIX  plan-2  C8    0.020
 LIX  plan-2  C10   0.020
 LIX  plan-2  C12   0.020
 LIX  plan-2  C11   0.020
 LIX  plan-2  N5    0.020
 LIX  plan-2  O2    0.020
 LIX  plan-2  C9    0.020
 LIX  plan-2  H7    0.020
 LIX  plan-2  H8    0.020
 LIX  plan-2  H11   0.020
 LIX  plan-3  C24   0.020
 LIX  plan-3  C26   0.020
 LIX  plan-3  C28   0.020
 LIX  plan-3  C30   0.020
 LIX  plan-3  C29   0.020
 LIX  plan-3  C25   0.020
 LIX  plan-3  C31   0.020
 LIX  plan-3  C32   0.020
 LIX  plan-3  C27   0.020
 LIX  plan-3  C23   0.020
 LIX  plan-3  H28   0.020
 LIX  plan-3  H29   0.020
 LIX  plan-3  H31   0.020
 LIX  plan-3  H32   0.020
 LIX  plan-3  H27   0.020
 LIX  plan-3  H23   0.020
 LIX  plan-3  S1    0.020
 LIX  plan-3  H24   0.020
 LIX  plan-4  N3    0.020
 LIX  plan-4  C20   0.020
 LIX  plan-4  C1    0.020
 LIX  plan-4  HN3   0.020
 LIX  plan-5  C2    0.020
 LIX  plan-5  N4    0.020
 LIX  plan-5  HN41  0.020
 LIX  plan-5  HN42  0.020
 LIX  plan-6  C10   0.020
 LIX  plan-6  C15   0.020
 LIX  plan-6  N5    0.020
 LIX  plan-6  C16   0.020
 LIX  plan-6  C14   0.020
 LIX  plan-6  O3    0.020

