# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 00:29:02 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: [4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1ccc2c(OCCCN(CC(c3ccccc3)c4ccccc4)Cc5cccc(c5Cl)C(F)(F)F)cccc12
#
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
 LX2  LX2  '[4-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)-1H-indol-1-yl]acetic acid'  ligand  76  44  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LX2
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
 LX2  F40   F   F     0  -0.300  -1.8970   6.4387  -0.0423
 LX2  C37   C   CT    0   1.073  -1.2865   5.3061  -0.4012
 LX2  F38   F   F     0  -0.311  -0.6437   5.5641  -1.5463
 LX2  F39   F   F     0  -0.310  -0.3554   5.0615   0.5286
 LX2  C34   C   CR6   0  -0.115  -2.2575   4.1677  -0.5398
 LX2  C35   C   CR6   0  -0.155  -1.8271   2.8825  -0.8822
 LX2  CL36  CL  CL    0  -0.098  -0.1429   2.6240  -1.2181
 LX2  C33   C   CR16  0  -0.331  -3.6097   4.3944  -0.3268
 LX2  C32   C   CR16  0  -0.211  -4.5190   3.3607  -0.4755
 LX2  C31   C   CR16  0  -0.314  -4.0723   2.0966  -0.8108
 LX2  C30   C   CR6   0   0.235  -2.7182   1.8170  -0.9980
 LX2  C29   C   CH2   0  -0.431  -2.2997   0.3868  -1.2830
 LX2  N14   N   NT    0  -0.401  -2.1357  -0.4535  -0.1104
 LX2  C15   C   CH2   0  -0.248  -3.3373  -0.7243   0.6466
 LX2  C16   C   CH1   0  -0.499  -4.3511  -1.5639  -0.1381
 LX2  C23   C   CR6   0   0.254  -3.7365  -2.8515  -0.6430
 LX2  C24   C   CR16  0  -0.337  -3.7147  -3.1265  -2.0055
 LX2  C25   C   CR16  0  -0.240  -3.1643  -4.3075  -2.4893
 LX2  C26   C   CR16  0  -0.275  -2.6265  -5.2340  -1.6084
 LX2  C27   C   CR16  0  -0.240  -2.6477  -4.9713  -0.2432
 LX2  C28   C   CR16  0  -0.305  -3.1994  -3.7919   0.2336
 LX2  C17   C   CR6   0   0.199  -5.6185  -1.8338   0.6472
 LX2  C18   C   CR16  0  -0.306  -6.8288  -1.9212  -0.0398
 LX2  C19   C   CR16  0  -0.238  -8.0142  -2.2012   0.6238
 LX2  C20   C   CR16  0  -0.272  -8.0115  -2.3979   1.9990
 LX2  C21   C   CR16  0  -0.237  -6.8151  -2.3092   2.6959
 LX2  C22   C   CR16  0  -0.338  -5.6297  -2.0298   2.0263
 LX2  C13   C   CH2   0  -0.273  -0.9767  -0.1386   0.7036
 LX2  C12   C   CH2   0  -0.472   0.3162  -0.6563   0.0848
 LX2  C11   C   CH2   0  -0.170   1.5204  -0.1889   0.8739
 LX2  O10   O   O2    0  -0.469   2.6861  -0.6546   0.2138
 LX2  C9    C   CR6   0   0.315   3.8896  -0.2966   0.6960
 LX2  C8    C   CR56  0  -0.055   4.9985  -0.6833  -0.0747
 LX2  C44   C   CR56  0   0.394   6.2918  -0.3429   0.3592
 LX2  C43   C   CR16  0  -0.336   6.5252   0.3610   1.5445
 LX2  C42   C   CR16  0  -0.267   5.4154   0.7241   2.2762
 LX2  C41   C   CR16  0  -0.421   4.1069   0.4079   1.8684
 LX2  C7    C   CR15  0  -0.406   5.1369  -1.3911  -1.3080
 LX2  C6    C   CR15  0  -0.026   6.4719  -1.4482  -1.5701
 LX2  N5    N   NR5   0  -0.521   7.1721  -0.8066  -0.5800
 LX2  C4    C   CH2   0  -0.463   8.5967  -0.7348  -0.4918
 LX2  C2    C   C     0   0.542   9.1735  -1.8429   0.3659
 LX2  O1    O   OH1   0  -0.588  10.4896  -1.7303   0.4514
 LX2  O3    O   O     0  -0.424   8.5245  -2.7071   0.8901
 LX2  H33   H   HCR6  0   0.281  -3.9668   5.3772  -0.0563
 LX2  H32   H   HCR6  0   0.275  -5.5743   3.5461  -0.3325
 LX2  H31   H   HCR6  0   0.278  -4.7978   1.3043  -0.9497
 LX2  H29   H   HCH2  0   0.268  -3.0504  -0.0609  -1.9364
 LX2  H29A  H   HCH2  0   0.267  -1.3759   0.3685  -1.8604
 LX2  H15   H   HCH2  0   0.242  -3.0327  -1.2844   1.5320
 LX2  H15A  H   HCH2  0   0.225  -3.8370   0.1803   1.0275
 LX2  H16   H   HCH1  0   0.261  -4.6655  -0.9988  -1.0214
 LX2  H24   H   HCR6  0   0.243  -4.1342  -2.4077  -2.7005
 LX2  H25   H   HCR6  0   0.252  -3.1568  -4.5014  -3.5545
 LX2  H26   H   HCR6  0   0.252  -2.1967  -6.1553  -1.9795
 LX2  H27   H   HCR6  0   0.252  -2.2347  -5.6908   0.4526
 LX2  H28   H   HCR6  0   0.241  -3.2118  -3.6125   1.3026
 LX2  H18   H   HCR6  0   0.247  -6.8417  -1.7689  -1.1132
 LX2  H19   H   HCR6  0   0.255  -8.9404  -2.2622   0.0666
 LX2  H20   H   HCR6  0   0.255  -8.9337  -2.6155   2.5220
 LX2  H21   H   HCR6  0   0.255  -6.7995  -2.4545   3.7685
 LX2  H22   H   HCR6  0   0.251  -4.7150  -1.9658   2.6024
 LX2  H13   H   HCH2  0   0.206  -0.8915   0.9359   0.9224
 LX2  H13A  H   HCH2  0   0.241  -1.1074  -0.6192   1.6752
 LX2  H12   H   HCH2  0   0.239   0.2814  -1.7477   0.0556
 LX2  H12A  H   HCH2  0   0.231   0.4200  -0.3105  -0.9459
 LX2  H11   H   HCH2  0   0.214   1.5337   0.9064   0.9318
 LX2  H11A  H   HCH2  0   0.222   1.4813  -0.5722   1.9002
 LX2  H43   H   HCR6  0   0.259   7.5214   0.6130   1.8833
 LX2  H42   H   HCR6  0   0.253   5.5471   1.2718   3.2004
 LX2  H41   H   HCR6  0   0.271   3.2814   0.7230   2.4924
 LX2  H7    H   HCR5  0   0.247   4.3521  -1.7954  -1.9263
 LX2  H6    H   HCR5  0   0.287   6.9936  -1.8915  -2.4037
 LX2  H4    H   HCH2  0   0.324   9.0259  -0.8018  -1.4933
 LX2  H4A   H   HCH2  0   0.312   8.9070   0.2340  -0.0938
 LX2  HO1   H   HOH1  0   0.488  10.8565  -2.4481   0.9896

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
 LX2  F40   C37   single    1.336  0.020  1.336
 LX2  F38   C37   single    1.338  0.020  1.338
 LX2  C37   F39   single    1.338  0.020  1.338
 LX2  C37   C34   single    1.503  0.020  1.503
 LX2  C35   C34   aromatic  1.398  0.020  1.398
 LX2  C34   C33   aromatic  1.388  0.020  1.388
 LX2  CL36  C35   single    1.737  0.020  1.737
 LX2  C35   C30   aromatic  1.394  0.020  1.394
 LX2  C33   C32   aromatic  1.385  0.020  1.385
 LX2  C33   H33   single    0.930  0.020  1.080
 LX2  C31   C32   aromatic  1.382  0.020  1.382
 LX2  C32   H32   single    0.930  0.020  1.080
 LX2  C30   C31   aromatic  1.395  0.020  1.395
 LX2  C31   H31   single    0.930  0.020  1.080
 LX2  C29   C30   single    1.517  0.020  1.517
 LX2  C29   N14   single    1.452  0.020  1.452
 LX2  C29   H29   single    0.970  0.020  1.090
 LX2  C29   H29A  single    0.970  0.020  1.090
 LX2  N14   C13   single    1.451  0.020  1.451
 LX2  N14   C15   single    1.446  0.020  1.446
 LX2  C15   C16   single    1.532  0.020  1.532
 LX2  C15   H15   single    0.970  0.020  1.090
 LX2  C15   H15A  single    0.970  0.020  1.090
 LX2  C16   C17   single    1.515  0.020  1.515
 LX2  C16   C23   single    1.514  0.020  1.514
 LX2  C16   H16   single    0.970  0.020  1.090
 LX2  C28   C23   aromatic  1.393  0.020  1.393
 LX2  C23   C24   aromatic  1.390  0.020  1.390
 LX2  C24   C25   aromatic  1.390  0.020  1.390
 LX2  C24   H24   single    0.930  0.020  1.080
 LX2  C26   C25   aromatic  1.387  0.020  1.387
 LX2  C25   H25   single    0.930  0.020  1.080
 LX2  C27   C26   aromatic  1.390  0.020  1.390
 LX2  C26   H26   single    0.930  0.020  1.080
 LX2  C28   C27   aromatic  1.387  0.020  1.387
 LX2  C27   H27   single    0.930  0.020  1.080
 LX2  C28   H28   single    0.930  0.020  1.080
 LX2  C18   C17   aromatic  1.394  0.020  1.394
 LX2  C17   C22   aromatic  1.393  0.020  1.393
 LX2  C18   C19   aromatic  1.387  0.020  1.387
 LX2  C18   H18   single    0.930  0.020  1.080
 LX2  C19   C20   aromatic  1.389  0.020  1.389
 LX2  C19   H19   single    0.930  0.020  1.080
 LX2  C20   C21   aromatic  1.387  0.020  1.387
 LX2  C20   H20   single    0.930  0.020  1.080
 LX2  C22   C21   aromatic  1.390  0.020  1.390
 LX2  C21   H21   single    0.930  0.020  1.080
 LX2  C22   H22   single    0.930  0.020  1.080
 LX2  C13   C12   single    1.524  0.020  1.524
 LX2  C13   H13   single    0.970  0.020  1.090
 LX2  C13   H13A  single    0.970  0.020  1.090
 LX2  C12   C11   single    1.514  0.020  1.514
 LX2  C12   H12   single    0.970  0.020  1.090
 LX2  C12   H12A  single    0.970  0.020  1.090
 LX2  C11   O10   single    1.418  0.020  1.418
 LX2  C11   H11   single    0.970  0.020  1.090
 LX2  C11   H11A  single    0.970  0.020  1.090
 LX2  O10   C9    single    1.345  0.020  1.345
 LX2  C9    C8    aromatic  1.405  0.020  1.405
 LX2  C9    C41   aromatic  1.385  0.020  1.385
 LX2  C7    C8    aromatic  1.429  0.020  1.429
 LX2  C8    C44   aromatic  1.406  0.020  1.406
 LX2  N5    C44   aromatic  1.368  0.020  1.368
 LX2  C44   C43   aromatic  1.398  0.020  1.398
 LX2  C42   C43   aromatic  1.378  0.020  1.378
 LX2  C43   H43   single    0.930  0.020  1.080
 LX2  C41   C42   aromatic  1.407  0.020  1.407
 LX2  C42   H42   single    0.930  0.020  1.080
 LX2  C41   H41   single    0.930  0.020  1.080
 LX2  C7    C6    aromatic  1.362  0.020  1.362
 LX2  C7    H7    single    0.930  0.020  1.080
 LX2  C6    N5    aromatic  1.372  0.020  1.372
 LX2  C6    H6    single    0.930  0.020  1.080
 LX2  N5    C4    single    1.429  0.020  1.429
 LX2  C4    C2    single    1.515  0.020  1.515
 LX2  C4    H4    single    0.970  0.020  1.090
 LX2  C4    H4A   single    0.970  0.020  1.090
 LX2  O3    C2    double    1.201  0.020  1.201
 LX2  C2    O1    single    1.324  0.020  1.324
 LX2  O1    HO1   single    0.850  0.020  0.980

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
 LX2  C34   C37  F39   112.04  3.000
 LX2  C34   C37  F38   112.18  3.000
 LX2  F39   C37  F38   107.19  3.000
 LX2  C34   C37  F40   111.83  3.000
 LX2  F39   C37  F40   106.63  3.000
 LX2  F38   C37  F40   106.61  3.000
 LX2  C33   C34  C35   119.20  3.000
 LX2  C33   C34  C37   119.46  3.000
 LX2  C35   C34  C37   121.34  3.000
 LX2  C30   C35  CL36  119.35  3.000
 LX2  C30   C35  C34   121.76  3.000
 LX2  CL36  C35  C34   118.87  3.000
 LX2  H33   C33  C32   119.28  3.000
 LX2  H33   C33  C34   120.62  3.000
 LX2  C32   C33  C34   120.09  3.000
 LX2  H32   C32  C31   120.30  3.000
 LX2  H32   C32  C33   119.91  3.000
 LX2  C31   C32  C33   119.78  3.000
 LX2  H31   C31  C30   119.09  3.000
 LX2  H31   C31  C32   118.93  3.000
 LX2  C30   C31  C32   121.97  3.000
 LX2  C29   C30  C31   118.80  3.000
 LX2  C29   C30  C35   124.05  3.000
 LX2  C31   C30  C35   117.13  3.000
 LX2  H29A  C29  H29   105.01  3.000
 LX2  H29A  C29  N14   108.81  3.000
 LX2  H29   C29  N14   108.90  3.000
 LX2  H29A  C29  C30   110.44  3.000
 LX2  H29   C29  C30   108.03  3.000
 LX2  N14   C29  C30   115.15  3.000
 LX2  C13   N14  C15   114.26  3.000
 LX2  C15   N14  C29   115.94  3.000
 LX2  C13   N14  C29   114.69  3.000
 LX2  H15A  C15  H15   105.52  3.000
 LX2  H15A  C15  C16   109.08  3.000
 LX2  H15   C15  C16   108.60  3.000
 LX2  H15A  C15  N14   113.85  3.000
 LX2  H15   C15  N14   106.80  3.000
 LX2  C16   C15  N14   112.60  3.000
 LX2  H16   C16  C17   105.66  3.000
 LX2  H16   C16  C23   106.66  3.000
 LX2  C17   C16  C23   111.16  3.000
 LX2  H16   C16  C15   108.68  3.000
 LX2  C23   C16  C15   111.61  3.000
 LX2  C17   C16  C15   112.68  3.000
 LX2  C28   C23  C24   118.50  3.000
 LX2  C24   C23  C16   120.11  3.000
 LX2  C28   C23  C16   121.39  3.000
 LX2  H24   C24  C25   119.57  3.000
 LX2  H24   C24  C23   119.41  3.000
 LX2  C25   C24  C23   121.03  3.000
 LX2  H25   C25  C26   120.17  3.000
 LX2  H25   C25  C24   119.82  3.000
 LX2  C26   C25  C24   120.01  3.000
 LX2  H26   C26  C27   120.24  3.000
 LX2  H26   C26  C25   120.32  3.000
 LX2  C27   C26  C25   119.44  3.000
 LX2  H27   C27  C28   119.74  3.000
 LX2  H27   C27  C26   119.97  3.000
 LX2  C28   C27  C26   120.29  3.000
 LX2  H28   C28  C27   118.97  3.000
 LX2  H28   C28  C23   120.29  3.000
 LX2  C27   C28  C23   120.74  3.000
 LX2  C22   C17  C18   118.17  3.000
 LX2  C22   C17  C16   123.02  3.000
 LX2  C18   C17  C16   118.80  3.000
 LX2  H18   C18  C19   119.46  3.000
 LX2  H18   C18  C17   119.30  3.000
 LX2  C19   C18  C17   121.24  3.000
 LX2  H19   C19  C20   120.21  3.000
 LX2  H19   C19  C18   119.75  3.000
 LX2  C20   C19  C18   120.04  3.000
 LX2  H20   C20  C21   120.32  3.000
 LX2  H20   C20  C19   120.34  3.000
 LX2  C21   C20  C19   119.33  3.000
 LX2  H21   C21  C22   119.48  3.000
 LX2  H21   C21  C20   120.10  3.000
 LX2  C22   C21  C20   120.42  3.000
 LX2  H22   C22  C21   118.42  3.000
 LX2  H22   C22  C17   120.77  3.000
 LX2  C21   C22  C17   120.81  3.000
 LX2  H13A  C13  H13   105.21  3.000
 LX2  H13A  C13  C12   108.26  3.000
 LX2  H13   C13  C12   110.30  3.000
 LX2  H13A  C13  N14   107.94  3.000
 LX2  H13   C13  N14   112.68  3.000
 LX2  C12   C13  N14   112.09  3.000
 LX2  H12A  C12  H12   107.11  3.000
 LX2  H12A  C12  C11   108.58  3.000
 LX2  H12   C12  C11   110.35  3.000
 LX2  H12A  C12  C13   110.87  3.000
 LX2  H12   C12  C13   108.86  3.000
 LX2  C11   C12  C13   111.00  3.000
 LX2  H11A  C11  H11   107.46  3.000
 LX2  H11A  C11  O10   110.50  3.000
 LX2  H11   C11  O10   110.03  3.000
 LX2  H11A  C11  C12   110.59  3.000
 LX2  H11   C11  C12   110.22  3.000
 LX2  O10   C11  C12   108.05  3.000
 LX2  C9    O10  C11   118.76  3.000
 LX2  C41   C9   C8    118.72  3.000
 LX2  C41   C9   O10   125.40  3.000
 LX2  C8    C9   O10   115.87  3.000
 LX2  C7    C8   C44   107.29  3.000
 LX2  C44   C8   C9    119.35  3.000
 LX2  C7    C8   C9    133.35  3.000
 LX2  N5    C44  C43   130.18  3.000
 LX2  C43   C44  C8    122.48  3.000
 LX2  N5    C44  C8    107.33  3.000
 LX2  H43   C43  C42   120.92  3.000
 LX2  H43   C43  C44   122.44  3.000
 LX2  C42   C43  C44   116.64  3.000
 LX2  H42   C42  C41   118.33  3.000
 LX2  H42   C42  C43   119.26  3.000
 LX2  C41   C42  C43   122.41  3.000
 LX2  H41   C41  C42   118.50  3.000
 LX2  H41   C41  C9    121.12  3.000
 LX2  C42   C41  C9    120.38  3.000
 LX2  H7    C7   C6    126.00  3.000
 LX2  H7    C7   C8    127.63  3.000
 LX2  C6    C7   C8    106.37  3.000
 LX2  H6    C6   N5    120.20  3.000
 LX2  H6    C6   C7    129.80  3.000
 LX2  N5    C6   C7    109.99  3.000
 LX2  C4    N5   C6    125.22  3.000
 LX2  C4    N5   C44   125.59  3.000
 LX2  C6    N5   C44   109.00  3.000
 LX2  H4A   C4   H4    106.08  3.000
 LX2  H4A   C4   C2    109.52  3.000
 LX2  H4    C4   C2    108.95  3.000
 LX2  H4A   C4   N5    110.50  3.000
 LX2  H4    C4   N5    109.40  3.000
 LX2  C2    C4   N5    112.19  3.000
 LX2  O3    C2   O1    124.76  3.000
 LX2  O1    C2   C4    110.66  3.000
 LX2  O3    C2   C4    124.57  3.000
 LX2  HO1   O1   C2    110.44  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
 LX2  CONST_01  C31  C30  C35  C34      0.00   0.0  0
 LX2  CONST_02  C31  C32  C33  C34      0.00   0.0  0
 LX2  CONST_03  C32  C33  C34  C35      0.00   0.0  0
 LX2  CONST_04  C32  C31  C30  C35      0.00   0.0  0
 LX2  CONST_05  C30  C35  C34  C33      0.00   0.0  0
 LX2  CONST_06  C30  C31  C32  C33      0.00   0.0  0
 LX2  CONST_07  C26  C27  C28  C23      0.00   0.0  0
 LX2  CONST_08  C26  C25  C24  C23      0.00   0.0  0
 LX2  CONST_09  C27  C28  C23  C24      0.00   0.0  0
 LX2  CONST_10  C27  C26  C25  C24      0.00   0.0  0
 LX2  CONST_11  C28  C23  C24  C25      0.00   0.0  0
 LX2  CONST_12  C28  C27  C26  C25      0.00   0.0  0
 LX2  CONST_13  C20  C19  C18  C17      0.00   0.0  0
 LX2  CONST_14  C20  C21  C22  C17      0.00   0.0  0
 LX2  CONST_15  C21  C22  C17  C18      0.00   0.0  0
 LX2  CONST_16  C21  C20  C19  C18      0.00   0.0  0
 LX2  CONST_17  C22  C17  C18  C19      0.00   0.0  0
 LX2  CONST_18  C22  C21  C20  C19      0.00   0.0  0
 LX2  CONST_19  C6   C7   C8   C9     180.00   0.0  0
 LX2  CONST_20  N5   C44  C8   C9     180.00   0.0  0
 LX2  CONST_21  C43  C44  C8   C9       0.00   0.0  0
 LX2  CONST_22  C43  C42  C41  C9       0.00   0.0  0
 LX2  CONST_23  C42  C41  C9   C8       0.00   0.0  0
 LX2  CONST_24  N5   C6   C7   C8       0.00   0.0  0
 LX2  CONST_25  C6   N5   C44  C8       0.00   0.0  0
 LX2  CONST_26  C42  C43  C44  C8       0.00   0.0  0
 LX2  CONST_27  C41  C9   C8   C44      0.00   0.0  0
 LX2  CONST_28  C6   C7   C8   C44      0.00   0.0  0
 LX2  CONST_29  C7   C6   N5   C44      0.00   0.0  0
 LX2  CONST_30  C41  C42  C43  C44      0.00   0.0  0
 LX2  CONST_31  C7   C8   C44  C43    180.00   0.0  0
 LX2  CONST_32  C6   N5   C44  C43    180.00   0.0  0
 LX2  CONST_33  N5   C44  C43  C42    180.00   0.0  0
 LX2  CONST_34  C7   C8   C9   C41    180.00   0.0  0
 LX2  CONST_35  N5   C44  C8   C7       0.00   0.0  0
 LX2  CONST_36  C30  C35  C34  C37    180.00   0.0  0
 LX2  CONST_37  C32  C33  C34  C37    180.00   0.0  0
 LX2  CONST_38  C29  C30  C35  C34    180.00   0.0  0
 LX2  CONST_39  C33  C34  C35  CL36   180.00   0.0  0
 LX2  CONST_40  C31  C30  C35  CL36   180.00   0.0  0
 LX2  CONST_41  C29  C30  C31  C32    180.00   0.0  0
 LX2  CONST_42  C19  C18  C17  C16    180.00   0.0  0
 LX2  CONST_43  C21  C22  C17  C16    180.00   0.0  0
 LX2  CONST_44  C27  C28  C23  C16    180.00   0.0  0
 LX2  CONST_45  C25  C24  C23  C16    180.00   0.0  0
 LX2  CONST_46  C7   C8   C9   O10      0.00   0.0  0
 LX2  CONST_47  C44  C8   C9   O10    180.00   0.0  0
 LX2  CONST_48  C42  C41  C9   O10    180.00   0.0  0
 LX2  CONST_49  C4   N5   C44  C8     180.00   0.0  0
 LX2  CONST_50  C4   N5   C44  C43      0.00   0.0  0
 LX2  CONST_51  C4   N5   C6   C7     180.00   0.0  0
 LX2  CONST_52  H32  C32  C33  C34    180.00   0.0  0
 LX2  CONST_53  H33  C33  C34  C35    180.00   0.0  0
 LX2  CONST_54  H31  C31  C30  C35    180.00   0.0  0
 LX2  CONST_55  H27  C27  C28  C23    180.00   0.0  0
 LX2  CONST_56  H25  C25  C24  C23    180.00   0.0  0
 LX2  CONST_57  H28  C28  C23  C24    180.00   0.0  0
 LX2  CONST_58  H26  C26  C25  C24    180.00   0.0  0
 LX2  CONST_59  H24  C24  C25  C26    180.00   0.0  0
 LX2  CONST_60  H19  C19  C18  C17    180.00   0.0  0
 LX2  CONST_61  H21  C21  C22  C17    180.00   0.0  0
 LX2  CONST_62  H22  C22  C17  C18    180.00   0.0  0
 LX2  CONST_63  H20  C20  C19  C18    180.00   0.0  0
 LX2  CONST_64  H18  C18  C19  C20    180.00   0.0  0
 LX2  CONST_65  H7   C7   C8   C9       0.00   0.0  0
 LX2  CONST_66  H42  C42  C41  C9     180.00   0.0  0
 LX2  CONST_67  H41  C41  C9   C8     180.00   0.0  0
 LX2  CONST_68  H6   C6   C7   C8     180.00   0.0  0
 LX2  CONST_69  H43  C43  C44  C8     180.00   0.0  0
 LX2  CONST_70  HO1  O1   C2   C4     180.00   0.0  0
 LX2  Var_01    C18  C17  C16  C23    -87.26  30.0  2
 LX2  Var_02    C17  C16  C23  C24    112.19  30.0  2
 LX2  Var_03    C35  C34  C37  F40   -178.71  30.0  2
 LX2  Var_04    N14  C29  C30  C35     94.98  30.0  3
 LX2  Var_05    C8   C9   O10  C11   -174.13  30.0  2
 LX2  Var_06    C2   C4   N5   C44     81.17  30.0  2
 LX2  Var_07    C13  N14  C29  C30    -71.04  30.0  3
 LX2  Var_08    O3   C2   C4   N5       1.72  30.0  3
 LX2  Var_09    H11  C11  O10  C9      56.01  30.0  2
 LX2  Var_10    C12  C13  N14  C29    -76.77  30.0  3
 LX2  Var_11    C16  C15  N14  C29     65.88  30.0  3
 LX2  Var_12    C11  C12  C13  N14    173.95  30.0  3
 LX2  Var_13    O10  C11  C12  C13   -177.49  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
 LX2  plan-1  C37   0.020
 LX2  plan-1  C34   0.020
 LX2  plan-1  C35   0.020
 LX2  plan-1  CL36  0.020
 LX2  plan-1  C33   0.020
 LX2  plan-1  C32   0.020
 LX2  plan-1  C31   0.020
 LX2  plan-1  C30   0.020
 LX2  plan-1  C29   0.020
 LX2  plan-1  H33   0.020
 LX2  plan-1  H32   0.020
 LX2  plan-1  H31   0.020
 LX2  plan-2  C16   0.020
 LX2  plan-2  C23   0.020
 LX2  plan-2  C24   0.020
 LX2  plan-2  C25   0.020
 LX2  plan-2  C26   0.020
 LX2  plan-2  C27   0.020
 LX2  plan-2  C28   0.020
 LX2  plan-2  H24   0.020
 LX2  plan-2  H25   0.020
 LX2  plan-2  H26   0.020
 LX2  plan-2  H27   0.020
 LX2  plan-2  H28   0.020
 LX2  plan-3  C16   0.020
 LX2  plan-3  C17   0.020
 LX2  plan-3  C18   0.020
 LX2  plan-3  C19   0.020
 LX2  plan-3  C20   0.020
 LX2  plan-3  C21   0.020
 LX2  plan-3  C22   0.020
 LX2  plan-3  H18   0.020
 LX2  plan-3  H19   0.020
 LX2  plan-3  H20   0.020
 LX2  plan-3  H21   0.020
 LX2  plan-3  H22   0.020
 LX2  plan-4  O10   0.020
 LX2  plan-4  C9    0.020
 LX2  plan-4  C8    0.020
 LX2  plan-4  C44   0.020
 LX2  plan-4  C43   0.020
 LX2  plan-4  C42   0.020
 LX2  plan-4  C41   0.020
 LX2  plan-4  C7    0.020
 LX2  plan-4  C6    0.020
 LX2  plan-4  N5    0.020
 LX2  plan-4  C4    0.020
 LX2  plan-4  H43   0.020
 LX2  plan-4  H42   0.020
 LX2  plan-4  H41   0.020
 LX2  plan-4  H7    0.020
 LX2  plan-4  H6    0.020
 LX2  plan-5  C4    0.020
 LX2  plan-5  C2    0.020
 LX2  plan-5  O1    0.020
 LX2  plan-5  O3    0.020
 LX2  plan-5  HO1   0.020

