# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 23:39:02 2020
#   Inital geometry file: a 267 line input string
#   Ligand name: (3E,3'E,15cis)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(C)(C)C\C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/C=C/CC(C)(C)OC
#
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
 CRT  CRT  (3E,3'E,15cis)-1,1'-dimethoxy-3,3',4,4'-tetradehydro-1,1',2,2'-tetrahydro-psi,psi-carotene  ligand  104  44  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CRT
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
 CRT  C1M   C  CH3   0  -0.406  -5.0709  -1.9939   13.9185
 CRT  O1    O  O2    0  -0.497  -4.8274  -0.7979   13.2224
 CRT  C1    C  CT    0   0.221  -5.3236  -0.7070   11.8911
 CRT  C2    C  CH3   0  -0.684  -4.8899  -1.8927   11.0321
 CRT  C3    C  CH3   0  -0.671  -6.8472  -0.5840   11.8913
 CRT  C4    C  CH2   0  -0.494  -4.7201   0.5976   11.3413
 CRT  C5    C  C1    0  -0.208  -3.2281   0.6045   11.2899
 CRT  C6    C  C1    0  -0.275  -2.5257   0.6969   10.1539
 CRT  C7    C  C     0   0.115  -1.0736   0.7005   10.0487
 CRT  C8    C  CH3   0  -0.760  -0.2802   0.6137   11.3166
 CRT  C9    C  C1    0  -0.303  -0.5218   0.7693    8.8130
 CRT  C10   C  C1    0  -0.257   0.8775   0.7792    8.4842
 CRT  C11   C  C1    0  -0.292   1.3323   0.8092    7.2120
 CRT  C12   C  C     0   0.118   2.7235   0.8150    6.8187
 CRT  C13   C  CH3   0  -0.762   3.7654   0.8278    7.8975
 CRT  C14   C  C1    0  -0.299   3.0164   0.7943    5.4916
 CRT  C15   C  C1    0  -0.257   4.3186   0.7786    4.8899
 CRT  C16   C  C1    0  -0.289   4.4992   0.6961    3.5513
 CRT  C17   C  C     0   0.134   5.7723   0.6547    2.8714
 CRT  C18   C  CH3   0  -0.763   7.0217   0.7557    3.6941
 CRT  C19   C  C1    0  -0.325   5.7649   0.5159    1.5172
 CRT  C20   C  C1    0  -0.253   6.9080   0.4243    0.6591
 CRT  C21   C  C1    0  -0.243   6.8868   0.2648   -0.6913
 CRT  C22   C  C1    0  -0.338   5.7264   0.1734   -1.5251
 CRT  C23   C  C     0   0.128   5.7493  -0.0084   -2.8746
 CRT  C24   C  CH3   0  -0.767   7.0453  -0.1415   -3.6260
 CRT  C25   C  C1    0  -0.275   4.4848  -0.0930   -3.5635
 CRT  C26   C  C1    0  -0.272   4.2862  -0.2707   -4.8911
 CRT  C27   C  C1    0  -0.300   2.9759  -0.3410   -5.4690
 CRT  C28   C  C     0   0.119   2.6658  -0.5031   -6.7830
 CRT  C29   C  CH3   0  -0.765   3.6926  -0.6376   -7.8680
 CRT  C30   C  C1    0  -0.292   1.2699  -0.5368   -7.1564
 CRT  C31   C  C1    0  -0.257   0.7980  -0.6940   -8.4133
 CRT  C32   C  C1    0  -0.303  -0.6053  -0.6924   -8.7253
 CRT  C33   C  C     0   0.114  -1.1742  -0.8567   -9.9441
 CRT  C34   C  CH3   0  -0.761  -0.3975  -1.0926  -11.2038
 CRT  C35   C  C1    0  -0.284  -2.6256  -0.7929  -10.0423
 CRT  C36   C  C1    0  -0.198  -3.3399  -0.9714  -11.1599
 CRT  C37   C  CH2   0  -0.495  -4.8291  -0.9029  -11.2223
 CRT  C38   C  CT    0   0.228  -5.3719   0.1559  -12.1974
 CRT  C39   C  CH3   0  -0.697  -4.9187  -0.1391  -13.6287
 CRT  C40   C  CH3   0  -0.678  -6.8993   0.1421  -12.1309
 CRT  O2    O  O2    0  -0.491  -4.8431   1.3856  -11.7203
 CRT  C2M   C  CH3   0  -0.409  -5.1471   2.5419  -12.4587
 CRT  H1M1  H  HCH3  0   0.207  -4.5080  -2.8426   13.5167
 CRT  H1M2  H  HCH3  0   0.234  -4.7494  -1.8375   14.9483
 CRT  H1M3  H  HCH3  0   0.203  -6.1295  -2.2735   13.9384
 CRT  H21A  H  HCH3  0   0.238  -3.8118  -2.0506   11.0834
 CRT  H22A  H  HCH3  0   0.233  -5.3878  -2.8178   11.3268
 CRT  H23   H  HCH3  0   0.234  -5.1444  -1.7071    9.9876
 CRT  H31A  H  HCH3  0   0.230  -7.1708   0.2629   12.4992
 CRT  H32A  H  HCH3  0   0.229  -7.2177  -0.4290   10.8769
 CRT  H33   H  HCH3  0   0.233  -7.3326  -1.4829   12.2745
 CRT  H41   H  HCH2  0   0.240  -5.1269   0.7767   10.3431
 CRT  H42   H  HCH2  0   0.242  -5.0701   1.4217   11.9744
 CRT  H5    H  H     0   0.245  -2.7070   0.5269   12.2386
 CRT  H6    H  H     0   0.230  -3.0704   0.7723    9.2153
 CRT  H81   H  HCH3  0   0.245  -0.5248  -0.2995   11.8634
 CRT  H82   H  HCH3  0   0.253   0.7941   0.6185   11.1530
 CRT  H83   H  HCH3  0   0.246  -0.5145   1.4473   11.9821
 CRT  H9    H  H     0   0.237  -1.2035   0.8174    7.9671
 CRT  H10   H  H     0   0.253   1.5938   0.7571    9.2965
 CRT  H11   H  H     0   0.239   0.6035   0.8222    6.4054
 CRT  H131  H  HCH3  0   0.248   3.6942  -0.0664    8.5201
 CRT  H132  H  HCH3  0   0.257   4.7783   0.8712    7.5075
 CRT  H133  H  HCH3  0   0.247   3.6331   1.6848    8.5604
 CRT  H14   H  H     0   0.241   2.1797   0.7760    4.7975
 CRT  H15   H  H     0   0.255   5.1859   0.8239    5.5384
 CRT  H16   H  H     0   0.241   3.6170   0.6428    2.9180
 CRT  H181  H  HCH3  0   0.248   7.0245   1.6738    4.2847
 CRT  H182  H  HCH3  0   0.248   7.0956  -0.0751    4.3987
 CRT  H183  H  HCH3  0   0.258   7.9271   0.7543    3.0933
 CRT  H19   H  H     0   0.248   4.7891   0.4549    1.0456
 CRT  H20   H  H     0   0.249   7.8883   0.4765    1.1171
 CRT  H21   H  H     0   0.252   7.8517   0.1958   -1.1805
 CRT  H22   H  H     0   0.246   4.7528   0.2537   -1.0525
 CRT  H241  H  HCH3  0   0.257   6.9092  -0.1397   -4.7040
 CRT  H242  H  HCH3  0   0.251   7.7299   0.6740   -3.3920
 CRT  H243  H  HCH3  0   0.253   7.5532  -1.0721   -3.3667
 CRT  H25   H  H     0   0.242   3.6042  -0.0048   -2.9316
 CRT  H26   H  H     0   0.254   5.1398  -0.3593   -5.5518
 CRT  H27   H  H     0   0.241   2.1478  -0.2537   -4.7700
 CRT  H291  H  HCH3  0   0.247   3.5570   0.1342   -8.6280
 CRT  H292  H  HCH3  0   0.259   4.7115  -0.5582   -7.4996
 CRT  H293  H  HCH3  0   0.247   3.6038  -1.6005   -8.3756
 CRT  H30   H  H     0   0.239   0.5520  -0.4220   -6.3480
 CRT  H31   H  H     0   0.252   1.5034  -0.8163   -9.2267
 CRT  H32   H  H     0   0.237  -1.2735  -0.5374   -7.8813
 CRT  H341  H  HCH3  0   0.246  -0.6017  -0.3103  -11.9379
 CRT  H342  H  HCH3  0   0.254   0.6773  -1.1204  -11.0463
 CRT  H343  H  HCH3  0   0.246  -0.6857  -2.0389  -11.6667
 CRT  H35   H  H     0   0.231  -3.1565  -0.5778   -9.1176
 CRT  H36   H  H     0   0.245  -2.8257  -1.1996  -12.0884
 CRT  H371  H  HCH2  0   0.241  -5.2275  -1.8737  -11.5361
 CRT  H372  H  HCH2  0   0.241  -5.2331  -0.7046  -10.2249
 CRT  H391  H  HCH3  0   0.236  -3.8410  -0.0197  -13.7486
 CRT  H392  H  HCH3  0   0.236  -5.1757  -1.1636  -13.9011
 CRT  H393  H  HCH3  0   0.237  -5.4068   0.5160  -14.3515
 CRT  H401  H  HCH3  0   0.233  -7.2536   0.3840  -11.1270
 CRT  H402  H  HCH3  0   0.234  -7.3462   0.8500  -12.8306
 CRT  H403  H  HCH3  0   0.232  -7.2790  -0.8473  -12.3902
 CRT  H2M1  H  HCH3  0   0.233  -4.6787   3.3822  -11.9460
 CRT  H2M2  H  HCH3  0   0.206  -4.7534   2.5114  -13.4799
 CRT  H2M3  H  HCH3  0   0.204  -6.2217   2.7443  -12.5191

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
 CRT  C1M  O1    single  1.405  0.020  1.405
 CRT  C1M  H1M1  single  0.970  0.020  1.090
 CRT  C1M  H1M2  single  0.970  0.020  1.090
 CRT  C1M  H1M3  single  0.970  0.020  1.090
 CRT  O1   C1    single  1.424  0.020  1.424
 CRT  C1   C2    single  1.527  0.020  1.527
 CRT  C1   C3    single  1.529  0.020  1.529
 CRT  C1   C4    single  1.539  0.020  1.539
 CRT  C2   H21A  single  0.970  0.020  1.090
 CRT  C2   H22A  single  0.970  0.020  1.090
 CRT  C2   H23   single  0.970  0.020  1.090
 CRT  C3   H31A  single  0.970  0.020  1.090
 CRT  C3   H32A  single  0.970  0.020  1.090
 CRT  C3   H33   single  0.970  0.020  1.090
 CRT  C4   C5    single  1.493  0.020  1.493
 CRT  C4   H41   single  0.970  0.020  1.090
 CRT  C4   H42   single  0.970  0.020  1.090
 CRT  C5   C6    double  1.339  0.020  1.339
 CRT  C5   H5    single  0.930  0.020  1.080
 CRT  C6   C7    single  1.456  0.020  1.456
 CRT  C6   H6    single  0.930  0.020  1.080
 CRT  C7   C8    single  1.498  0.020  1.498
 CRT  C7   C9    double  1.355  0.020  1.355
 CRT  C8   H81   single  0.970  0.020  1.090
 CRT  C8   H82   single  0.970  0.020  1.090
 CRT  C8   H83   single  0.970  0.020  1.090
 CRT  C9   C10   single  1.437  0.020  1.437
 CRT  C9   H9    single  0.930  0.020  1.080
 CRT  C10  C11   double  1.351  0.020  1.351
 CRT  C10  H10   single  0.930  0.020  1.080
 CRT  C11  C12   single  1.446  0.020  1.446
 CRT  C11  H11   single  0.930  0.020  1.080
 CRT  C12  C13   single  1.500  0.020  1.500
 CRT  C12  C14   double  1.359  0.020  1.359
 CRT  C13  H131  single  0.970  0.020  1.090
 CRT  C13  H132  single  0.970  0.020  1.090
 CRT  C13  H133  single  0.970  0.020  1.090
 CRT  C14  C15   single  1.435  0.020  1.435
 CRT  C14  H14   single  0.930  0.020  1.080
 CRT  C15  C16   double  1.353  0.020  1.353
 CRT  C15  H15   single  0.930  0.020  1.080
 CRT  C16  C17   single  1.444  0.020  1.444
 CRT  C16  H16   single  0.930  0.020  1.080
 CRT  C17  C18   single  1.499  0.020  1.499
 CRT  C17  C19   double  1.361  0.020  1.361
 CRT  C18  H181  single  0.970  0.020  1.090
 CRT  C18  H182  single  0.970  0.020  1.090
 CRT  C18  H183  single  0.970  0.020  1.090
 CRT  C19  C20   single  1.432  0.020  1.432
 CRT  C19  H19   single  0.930  0.020  1.080
 CRT  C20  C21   double  1.360  0.020  1.360
 CRT  C20  H20   single  0.930  0.020  1.080
 CRT  C21  C22   single  1.432  0.020  1.432
 CRT  C21  H21   single  0.930  0.020  1.080
 CRT  C22  C23   double  1.362  0.020  1.362
 CRT  C22  H22   single  0.930  0.020  1.080
 CRT  C23  C24   single  1.504  0.020  1.504
 CRT  C23  C25   single  1.442  0.020  1.442
 CRT  C24  H241  single  0.970  0.020  1.090
 CRT  C24  H242  single  0.970  0.020  1.090
 CRT  C24  H243  single  0.970  0.020  1.090
 CRT  C25  C26   double  1.354  0.020  1.354
 CRT  C25  H25   single  0.930  0.020  1.080
 CRT  C26  C27   single  1.434  0.020  1.434
 CRT  C26  H26   single  0.930  0.020  1.080
 CRT  C27  C28   double  1.360  0.020  1.360
 CRT  C27  H27   single  0.930  0.020  1.080
 CRT  C28  C29   single  1.500  0.020  1.500
 CRT  C28  C30   single  1.445  0.020  1.445
 CRT  C29  H291  single  0.970  0.020  1.090
 CRT  C29  H292  single  0.970  0.020  1.090
 CRT  C29  H293  single  0.970  0.020  1.090
 CRT  C30  C31   double  1.352  0.020  1.352
 CRT  C30  H30   single  0.930  0.020  1.080
 CRT  C31  C32   single  1.438  0.020  1.438
 CRT  C31  H31   single  0.930  0.020  1.080
 CRT  C32  C33   double  1.355  0.020  1.355
 CRT  C32  H32   single  0.930  0.020  1.080
 CRT  C33  C34   single  1.499  0.020  1.499
 CRT  C33  C35   single  1.456  0.020  1.456
 CRT  C34  H341  single  0.970  0.020  1.090
 CRT  C34  H342  single  0.970  0.020  1.090
 CRT  C34  H343  single  0.970  0.020  1.090
 CRT  C35  C36   double  1.338  0.020  1.338
 CRT  C35  H35   single  0.930  0.020  1.080
 CRT  C36  C37   single  1.492  0.020  1.492
 CRT  C36  H36   single  0.930  0.020  1.080
 CRT  C37  C38   single  1.538  0.020  1.538
 CRT  C37  H371  single  0.970  0.020  1.090
 CRT  C37  H372  single  0.970  0.020  1.090
 CRT  C38  C39   single  1.530  0.020  1.530
 CRT  C38  C40   single  1.529  0.020  1.529
 CRT  C38  O2    single  1.421  0.020  1.421
 CRT  C39  H391  single  0.970  0.020  1.090
 CRT  C39  H392  single  0.970  0.020  1.090
 CRT  C39  H393  single  0.970  0.020  1.090
 CRT  C40  H401  single  0.970  0.020  1.090
 CRT  C40  H402  single  0.970  0.020  1.090
 CRT  C40  H403  single  0.970  0.020  1.090
 CRT  O2   C2M   single  1.405  0.020  1.405
 CRT  C2M  H2M1  single  0.970  0.020  1.090
 CRT  C2M  H2M2  single  0.970  0.020  1.090
 CRT  C2M  H2M3  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
 CRT  H1M3  C1M  H1M2  107.74  3.000
 CRT  H1M3  C1M  H1M1  107.80  3.000
 CRT  H1M2  C1M  H1M1  107.83  3.000
 CRT  H1M3  C1M  O1    113.20  3.000
 CRT  H1M2  C1M  O1    107.14  3.000
 CRT  H1M1  C1M  O1    112.88  3.000
 CRT  C1    O1   C1M   117.21  3.000
 CRT  C4    C1   C3    108.82  3.000
 CRT  C4    C1   C2    110.24  3.000
 CRT  C3    C1   C2    110.22  3.000
 CRT  C4    C1   O1    104.57  3.000
 CRT  C3    C1   O1    110.64  3.000
 CRT  C2    C1   O1    112.18  3.000
 CRT  H23   C2   H22A  107.24  3.000
 CRT  H23   C2   H21A  107.47  3.000
 CRT  H22A  C2   H21A  108.40  3.000
 CRT  H23   C2   C1    109.89  3.000
 CRT  H22A  C2   C1    112.13  3.000
 CRT  H21A  C2   C1    111.51  3.000
 CRT  H33   C3   H32A  107.01  3.000
 CRT  H33   C3   H31A  108.17  3.000
 CRT  H32A  C3   H31A  107.88  3.000
 CRT  H33   C3   C1    112.15  3.000
 CRT  H32A  C3   C1    110.48  3.000
 CRT  H31A  C3   C1    110.97  3.000
 CRT  H42   C4   H41   106.59  3.000
 CRT  H42   C4   C5    109.59  3.000
 CRT  H41   C4   C5    109.86  3.000
 CRT  H42   C4   C1    107.80  3.000
 CRT  H41   C4   C1    108.63  3.000
 CRT  C5    C4   C1    114.09  3.000
 CRT  H5    C5   C6    119.66  3.000
 CRT  H5    C5   C4    116.71  3.000
 CRT  C6    C5   C4    123.63  3.000
 CRT  H6    C6   C7    115.90  3.000
 CRT  H6    C6   C5    118.30  3.000
 CRT  C7    C6   C5    125.79  3.000
 CRT  C9    C7   C8    123.99  3.000
 CRT  C9    C7   C6    118.18  3.000
 CRT  C8    C7   C6    117.83  3.000
 CRT  H83   C8   H82   107.48  3.000
 CRT  H83   C8   H81   106.57  3.000
 CRT  H82   C8   H81   107.49  3.000
 CRT  H83   C8   C7    110.97  3.000
 CRT  H82   C8   C7    113.32  3.000
 CRT  H81   C8   C7    110.71  3.000
 CRT  H9    C9   C10   115.60  3.000
 CRT  H9    C9   C7    117.15  3.000
 CRT  C10   C9   C7    127.25  3.000
 CRT  H10   C10  C11   118.94  3.000
 CRT  H10   C10  C9    118.17  3.000
 CRT  C11   C10  C9    122.89  3.000
 CRT  H11   C11  C12   116.31  3.000
 CRT  H11   C11  C10   118.24  3.000
 CRT  C12   C11  C10   125.45  3.000
 CRT  C14   C12  C13   123.55  3.000
 CRT  C14   C12  C11   118.22  3.000
 CRT  C13   C12  C11   118.22  3.000
 CRT  H133  C13  H132  107.44  3.000
 CRT  H133  C13  H131  106.78  3.000
 CRT  H132  C13  H131  107.35  3.000
 CRT  H133  C13  C12   111.06  3.000
 CRT  H132  C13  C12   112.95  3.000
 CRT  H131  C13  C12   110.97  3.000
 CRT  H14   C14  C15   115.51  3.000
 CRT  H14   C14  C12   117.24  3.000
 CRT  C15   C14  C12   127.25  3.000
 CRT  H15   C15  C16   119.18  3.000
 CRT  H15   C15  C14   118.35  3.000
 CRT  C16   C15  C14   122.46  3.000
 CRT  H16   C16  C17   116.09  3.000
 CRT  H16   C16  C15   118.09  3.000
 CRT  C17   C16  C15   125.82  3.000
 CRT  C19   C17  C18   123.86  3.000
 CRT  C19   C17  C16   117.82  3.000
 CRT  C18   C17  C16   118.32  3.000
 CRT  H183  C18  H182  107.42  3.000
 CRT  H183  C18  H181  107.34  3.000
 CRT  H182  C18  H181  106.89  3.000
 CRT  H183  C18  C17   113.01  3.000
 CRT  H182  C18  C17   111.05  3.000
 CRT  H181  C18  C17   110.83  3.000
 CRT  H19   C19  C20   116.98  3.000
 CRT  H19   C19  C17   116.27  3.000
 CRT  C20   C19  C17   126.74  3.000
 CRT  H20   C20  C21   116.07  3.000
 CRT  H20   C20  C19   117.77  3.000
 CRT  C21   C20  C19   126.15  3.000
 CRT  H21   C21  C22   117.03  3.000
 CRT  H21   C21  C20   116.21  3.000
 CRT  C22   C21  C20   126.75  3.000
 CRT  H22   C22  C23   117.16  3.000
 CRT  H22   C22  C21   117.96  3.000
 CRT  C23   C22  C21   124.89  3.000
 CRT  C25   C23  C24   120.77  3.000
 CRT  C25   C23  C22   117.79  3.000
 CRT  C24   C23  C22   121.42  3.000
 CRT  H243  C24  H242  107.14  3.000
 CRT  H243  C24  H241  107.18  3.000
 CRT  H242  C24  H241  106.88  3.000
 CRT  H243  C24  C23   110.97  3.000
 CRT  H242  C24  C23   111.57  3.000
 CRT  H241  C24  C23   112.80  3.000
 CRT  H25   C25  C26   117.49  3.000
 CRT  H25   C25  C23   115.32  3.000
 CRT  C26   C25  C23   127.19  3.000
 CRT  H26   C26  C27   118.05  3.000
 CRT  H26   C26  C25   119.56  3.000
 CRT  C27   C26  C25   122.39  3.000
 CRT  H27   C27  C28   117.20  3.000
 CRT  H27   C27  C26   115.66  3.000
 CRT  C28   C27  C26   127.14  3.000
 CRT  C30   C28  C29   118.18  3.000
 CRT  C30   C28  C27   118.21  3.000
 CRT  C29   C28  C27   123.61  3.000
 CRT  H293  C29  H292  107.36  3.000
 CRT  H293  C29  H291  106.83  3.000
 CRT  H292  C29  H291  107.51  3.000
 CRT  H293  C29  C28   111.08  3.000
 CRT  H292  C29  C28   112.97  3.000
 CRT  H291  C29  C28   110.81  3.000
 CRT  H30   C30  C31   118.23  3.000
 CRT  H30   C30  C28   116.31  3.000
 CRT  C31   C30  C28   125.46  3.000
 CRT  H31   C31  C32   118.21  3.000
 CRT  H31   C31  C30   118.94  3.000
 CRT  C32   C31  C30   122.85  3.000
 CRT  H32   C32  C33   117.21  3.000
 CRT  H32   C32  C31   115.56  3.000
 CRT  C33   C32  C31   127.22  3.000
 CRT  C35   C33  C34   117.83  3.000
 CRT  C35   C33  C32   118.28  3.000
 CRT  C34   C33  C32   123.89  3.000
 CRT  H343  C34  H342  107.48  3.000
 CRT  H343  C34  H341  106.64  3.000
 CRT  H342  C34  H341  107.50  3.000
 CRT  H343  C34  C33   110.85  3.000
 CRT  H342  C34  C33   113.26  3.000
 CRT  H341  C34  C33   110.81  3.000
 CRT  H35   C35  C36   118.42  3.000
 CRT  H35   C35  C33   115.96  3.000
 CRT  C36   C35  C33   125.62  3.000
 CRT  H36   C36  C37   116.52  3.000
 CRT  H36   C36  C35   119.31  3.000
 CRT  C37   C36  C35   124.16  3.000
 CRT  H372  C37  H371  106.70  3.000
 CRT  H372  C37  C38   108.83  3.000
 CRT  H371  C37  C38   107.47  3.000
 CRT  H372  C37  C36   109.79  3.000
 CRT  H371  C37  C36   109.53  3.000
 CRT  C38   C37  C36   114.22  3.000
 CRT  O2    C38  C40   111.40  3.000
 CRT  O2    C38  C39   111.76  3.000
 CRT  C40   C38  C39   109.56  3.000
 CRT  O2    C38  C37   104.57  3.000
 CRT  C40   C38  C37   108.59  3.000
 CRT  C39   C38  C37   110.84  3.000
 CRT  H393  C39  H392  107.05  3.000
 CRT  H393  C39  H391  107.66  3.000
 CRT  H392  C39  H391  107.95  3.000
 CRT  H393  C39  C38   111.81  3.000
 CRT  H392  C39  C38   110.18  3.000
 CRT  H391  C39  C38   111.98  3.000
 CRT  H403  C40  H402  107.06  3.000
 CRT  H403  C40  H401  107.84  3.000
 CRT  H402  C40  H401  108.24  3.000
 CRT  H403  C40  C38   110.21  3.000
 CRT  H402  C40  C38   112.06  3.000
 CRT  H401  C40  C38   111.24  3.000
 CRT  C2M   O2   C38   117.08  3.000
 CRT  H2M3  C2M  H2M2  107.85  3.000
 CRT  H2M3  C2M  H2M1  107.77  3.000
 CRT  H2M2  C2M  H2M1  107.80  3.000
 CRT  H2M3  C2M  O2    113.16  3.000
 CRT  H2M2  C2M  O2    112.92  3.000
 CRT  H2M1  C2M  O2    107.11  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
 CRT  Var_01  C7    C6   C5   C4   -179.63   0.0  2
 CRT  Var_02  C10   C9   C7   C6   -179.68   0.0  2
 CRT  Var_03  C12   C11  C10  C9   -179.74   0.0  2
 CRT  Var_04  C15   C14  C12  C11  -179.14   0.0  2
 CRT  Var_05  C17   C16  C15  C14  -179.01   0.0  2
 CRT  Var_06  C20   C19  C17  C16  -178.56   0.0  2
 CRT  Var_07  C22   C21  C20  C19     0.83   0.0  2
 CRT  Var_08  C24   C23  C22  C21     0.40   0.0  2
 CRT  Var_09  C27   C26  C25  C23   179.95   0.0  2
 CRT  Var_10  C29   C28  C27  C26    -0.01   0.0  2
 CRT  Var_11  C32   C31  C30  C28  -178.72   0.0  2
 CRT  Var_12  C34   C33  C32  C31     0.86   0.0  2
 CRT  Var_13  C37   C36  C35  C33   179.80   0.0  2
 CRT  Var_14  C2    C1   O1   C1M   -52.13  30.0  3
 CRT  Var_15  C5    C4   C1   O1     61.73  30.0  3
 CRT  Var_16  C6    C5   C4   C1    116.68  30.0  3
 CRT  Var_17  C8    C7   C6   C5     -0.94  30.0  2
 CRT  Var_18  C11   C10  C9   C7    177.90  30.0  2
 CRT  Var_19  C13   C12  C11  C10    -1.83  30.0  2
 CRT  Var_20  C16   C15  C14  C12   176.88  30.0  2
 CRT  Var_21  C18   C17  C16  C15    -2.16  30.0  2
 CRT  Var_22  C21   C20  C19  C17   178.90  30.0  2
 CRT  Var_23  C23   C22  C21  C20  -178.87  30.0  2
 CRT  Var_24  C26   C25  C23  C22  -179.99  30.0  2
 CRT  Var_25  C28   C27  C26  C25   179.31  30.0  2
 CRT  Var_26  C31   C30  C28  C27  -179.80  30.0  2
 CRT  Var_27  C33   C32  C31  C30  -179.19  30.0  2
 CRT  Var_28  C36   C35  C33  C32  -178.01  30.0  2
 CRT  Var_29  C38   C37  C36  C35   121.60  30.0  3
 CRT  Var_30  C39   C38  C37  C36    61.15  30.0  3
 CRT  Var_31  H21A  C2   C1   O1    -51.52  30.0  3
 CRT  Var_32  H31A  C3   C1   O1     55.57  30.0  3
 CRT  Var_33  H1M1  C1M  O1   C1     69.10  30.0  3
 CRT  Var_34  H81   C8   C7   C6     58.94  30.0  3
 CRT  Var_35  H131  C13  C12  C11    61.68  30.0  3
 CRT  Var_36  H181  C18  C17  C16   -57.23  30.0  3
 CRT  Var_37  H241  C24  C23  C22  -171.85  30.0  3
 CRT  Var_38  H291  C29  C28  C27  -122.67  30.0  3
 CRT  Var_39  H341  C34  C33  C32  -120.87  30.0  3
 CRT  Var_40  H391  C39  C38  C37   -67.14  30.0  3
 CRT  Var_41  H401  C40  C38  C37    60.78  30.0  3
 CRT  Var_42  H2M1  C2M  O2   C38   179.14  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
 CRT  plan-1   C23  0.020
 CRT  plan-1   C25  0.020
 CRT  plan-1   C26  0.020
 CRT  plan-1   C27  0.020
 CRT  plan-1   H25  0.020
 CRT  plan-1   H26  0.020
 CRT  plan-2   C26  0.020
 CRT  plan-2   C27  0.020
 CRT  plan-2   C28  0.020
 CRT  plan-2   C29  0.020
 CRT  plan-2   C30  0.020
 CRT  plan-2   H27  0.020
 CRT  plan-3   C28  0.020
 CRT  plan-3   C30  0.020
 CRT  plan-3   C31  0.020
 CRT  plan-3   C32  0.020
 CRT  plan-3   H30  0.020
 CRT  plan-3   H31  0.020
 CRT  plan-4   C31  0.020
 CRT  plan-4   C32  0.020
 CRT  plan-4   C33  0.020
 CRT  plan-4   C34  0.020
 CRT  plan-4   C35  0.020
 CRT  plan-4   H32  0.020
 CRT  plan-5   C33  0.020
 CRT  plan-5   C35  0.020
 CRT  plan-5   C36  0.020
 CRT  plan-5   C37  0.020
 CRT  plan-5   H35  0.020
 CRT  plan-5   H36  0.020
 CRT  plan-6   C4   0.020
 CRT  plan-6   C5   0.020
 CRT  plan-6   C6   0.020
 CRT  plan-6   C7   0.020
 CRT  plan-6   H5   0.020
 CRT  plan-6   H6   0.020
 CRT  plan-7   C6   0.020
 CRT  plan-7   C7   0.020
 CRT  plan-7   C8   0.020
 CRT  plan-7   C9   0.020
 CRT  plan-7   C10  0.020
 CRT  plan-7   H9   0.020
 CRT  plan-8   C9   0.020
 CRT  plan-8   C10  0.020
 CRT  plan-8   C11  0.020
 CRT  plan-8   C12  0.020
 CRT  plan-8   H10  0.020
 CRT  plan-8   H11  0.020
 CRT  plan-9   C11  0.020
 CRT  plan-9   C12  0.020
 CRT  plan-9   C13  0.020
 CRT  plan-9   C14  0.020
 CRT  plan-9   C15  0.020
 CRT  plan-9   H14  0.020
 CRT  plan-10  C14  0.020
 CRT  plan-10  C15  0.020
 CRT  plan-10  C16  0.020
 CRT  plan-10  C17  0.020
 CRT  plan-10  H15  0.020
 CRT  plan-10  H16  0.020
 CRT  plan-11  C16  0.020
 CRT  plan-11  C17  0.020
 CRT  plan-11  C18  0.020
 CRT  plan-11  C19  0.020
 CRT  plan-11  C20  0.020
 CRT  plan-11  H19  0.020
 CRT  plan-12  C19  0.020
 CRT  plan-12  C20  0.020
 CRT  plan-12  C21  0.020
 CRT  plan-12  C22  0.020
 CRT  plan-12  H20  0.020
 CRT  plan-12  H21  0.020
 CRT  plan-13  C21  0.020
 CRT  plan-13  C22  0.020
 CRT  plan-13  C23  0.020
 CRT  plan-13  C24  0.020
 CRT  plan-13  C25  0.020
 CRT  plan-13  H22  0.020

