# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 04:43:44 2021
#   Inital geometry file: a 251 line input string
#   Ligand name: psi,psi-carotene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\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)CCC=C(C)C
#
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
 LYC  LYC  'psi,psi-carotene         '  ligand  96  40  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LYC
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
 LYC  C1    C  CH3   0  -0.706  72.7356  -7.4779  101.4066
 LYC  C2    C  C     0   0.095  72.3106  -6.0393  101.3777
 LYC  C3    C  CH3   0  -0.720  71.7952  -5.5140  102.6846
 LYC  C4    C  C1    0  -0.266  72.3853  -5.3150  100.2585
 LYC  C5    C  CH2   0  -0.490  71.9749  -3.8813  100.0926
 LYC  C6    C  CH2   0  -0.487  70.4911  -3.6688   99.7327
 LYC  C7    C  C     0   0.102  70.0796  -4.2476   98.4086
 LYC  C8    C  CH3   0  -0.731  69.8938  -5.7366   98.3318
 LYC  C9    C  C1    0  -0.291  69.9101  -3.4321   97.3506
 LYC  C10   C  C1    0  -0.250  69.5537  -3.8336   96.0103
 LYC  C11   C  C1    0  -0.294  69.3893  -2.9540   95.0002
 LYC  C12   C  C     0   0.119  69.0335  -3.2863   93.6369
 LYC  C13   C  CH3   0  -0.762  68.8528  -4.7326   93.2858
 LYC  C14   C  C1    0  -0.302  68.8697  -2.2689   92.7522
 LYC  C15   C  C1    0  -0.258  68.5202  -2.3660   91.3639
 LYC  C16   C  C1    0  -0.290  68.3357  -1.2749   90.5853
 LYC  C17   C  C     0   0.119  67.9994  -1.2833   89.1815
 LYC  C18   C  CH3   0  -0.761  67.8898  -2.6041   88.4810
 LYC  C19   C  C1    0  -0.306  67.7813  -0.0870   88.5715
 LYC  C20   C  C1    0  -0.255  67.4540   0.1412   87.1968
 LYC  C21   C  C1    0  -0.255  67.1573   1.3692   86.7042
 LYC  C50   C  C1    0  -0.305  66.8484   1.5991   85.3255
 LYC  C51   C  C     0   0.118  66.4483   2.7650   84.7500
 LYC  C52   C  CH3   0  -0.760  66.2342   4.0380   85.5123
 LYC  C53   C  C1    0  -0.289  66.2091   2.7681   83.3262
 LYC  C54   C  C1    0  -0.257  65.7295   3.8070   82.6042
 LYC  C55   C  C1    0  -0.302  65.5446   3.7343   81.1827
 LYC  C56   C  C     0   0.118  65.0160   4.6845   80.3690
 LYC  C57   C  CH3   0  -0.761  64.4973   6.0033   80.8590
 LYC  C58   C  C1    0  -0.295  64.9445   4.4047   78.9502
 LYC  C59   C  C1    0  -0.256  64.4200   5.2172   78.0098
 LYC  C60   C  C1    0  -0.291  64.4011   4.8796   76.6057
 LYC  C61   C  C     0   0.102  63.8846   5.6105   75.6005
 LYC  C62   C  CH3   0  -0.730  63.2118   6.9373   75.7750
 LYC  C63   C  CH2   0  -0.488  63.9424   5.0939   74.1906
 LYC  C64   C  CH2   0  -0.489  62.5790   4.6088   73.6662
 LYC  C65   C  C1    0  -0.253  62.6965   4.0510   72.2824
 LYC  C66   C  C     0   0.078  62.1798   4.5374   71.1509
 LYC  C67   C  CH3   0  -0.705  62.4228   3.8531   69.8364
 LYC  C68   C  CH3   0  -0.719  61.3342   5.7731   71.0577
 LYC  H11A  H  HCH3  0   0.235  73.0818  -7.8247  100.4332
 LYC  H12   H  HCH3  0   0.229  71.9091  -8.1217  101.7199
 LYC  H13   H  HCH3  0   0.229  73.5406  -7.6364  102.1294
 LYC  H31   H  HCH3  0   0.234  72.5453  -5.6282  103.4712
 LYC  H32   H  HCH3  0   0.236  70.9212  -6.0859  103.0066
 LYC  H33   H  HCH3  0   0.238  71.5056  -4.4655  102.6463
 LYC  H4    H  H     0   0.222  72.7608  -5.8082   99.3662
 LYC  H51   H  HCH2  0   0.236  72.5864  -3.4189   99.3139
 LYC  H52   H  HCH2  0   0.238  72.1729  -3.3172  101.0072
 LYC  H61   H  HCH2  0   0.237  70.2995  -2.5929   99.7324
 LYC  H62   H  HCH2  0   0.233  69.8773  -4.1008  100.5296
 LYC  H81   H  HCH3  0   0.243  69.6164  -6.1469   99.3024
 LYC  H82   H  HCH3  0   0.244  70.8157  -6.2410   98.0335
 LYC  H83   H  HCH3  0   0.243  69.1251  -6.0247   97.6153
 LYC  H9    H  H     0   0.228  70.0583  -2.3656   97.5026
 LYC  H10   H  H     0   0.249  69.4170  -4.8925   95.8196
 LYC  H11   H  H     0   0.235  69.5316  -1.8968   95.2122
 LYC  H131  H  HCH3  0   0.247  68.0349  -5.1708   93.8616
 LYC  H132  H  HCH3  0   0.245  69.7492  -5.3081   93.5242
 LYC  H133  H  HCH3  0   0.257  68.6325  -4.8909   92.2336
 LYC  H14   H  H     0   0.238  69.0175  -1.2590   93.1271
 LYC  H15   H  H     0   0.256  68.3958  -3.3511   90.9293
 LYC  H16   H  H     0   0.239  68.4496  -0.2952   91.0435
 LYC  H181  H  HCH3  0   0.246  68.7994  -3.1949   88.6046
 LYC  H182  H  HCH3  0   0.257  67.7061  -2.5032   87.4147
 LYC  H183  H  HCH3  0   0.248  67.0712  -3.1949   88.8978
 LYC  H19   H  H     0   0.242  67.8558   0.8044   89.1896
 LYC  H20   H  H     0   0.251  67.4400  -0.7011   86.5127
 LYC  H21   H  H     0   0.251  67.1539   2.2091   87.3914
 LYC  H50   H  H     0   0.242  66.9421   0.7340   84.6735
 LYC  H521  H  HCH3  0   0.257  66.4748   3.9435   86.5677
 LYC  H522  H  HCH3  0   0.247  65.1935   4.3616   85.4434
 LYC  H523  H  HCH3  0   0.246  66.8450   4.8460   85.1050
 LYC  H53   H  H     0   0.239  66.4416   1.8450   82.8006
 LYC  H54   H  H     0   0.253  65.4722   4.7291   83.1129
 LYC  H55   H  H     0   0.238  65.8732   2.8086   80.7161
 LYC  H571  H  HCH3  0   0.255  64.6478   6.1482   81.9253
 LYC  H572  H  HCH3  0   0.248  63.4263   6.0959   80.6661
 LYC  H573  H  HCH3  0   0.245  64.9831   6.8330   80.3422
 LYC  H58   H  H     0   0.235  65.3589   3.4516   78.6303
 LYC  H59   H  H     0   0.250  63.9937   6.1670   78.3116
 LYC  H60   H  H     0   0.229  64.8620   3.9292   76.3460
 LYC  H621  H  HCH3  0   0.246  63.2228   7.3030   76.7991
 LYC  H622  H  HCH3  0   0.244  62.1671   6.8898   75.4582
 LYC  H623  H  HCH3  0   0.242  63.6905   7.6928   75.1474
 LYC  H631  H  HCH2  0   0.239  64.6567   4.2694   74.1243
 LYC  H632  H  HCH2  0   0.234  64.3087   5.8825   73.5247
 LYC  H641  H  HCH2  0   0.235  61.8520   5.4206   73.7077
 LYC  H642  H  HCH2  0   0.236  62.2105   3.8291   74.3407
 LYC  H65   H  H     0   0.222  63.3061   3.1523   72.2087
 LYC  H671  H  HCH3  0   0.236  63.0494   2.9680   69.9437
 LYC  H672  H  HCH3  0   0.230  62.9102   4.5282   69.1280
 LYC  H673  H  HCH3  0   0.231  61.4813   3.5465   69.3732
 LYC  H681  H  HCH3  0   0.235  61.8034   6.5076   70.3982
 LYC  H682  H  HCH3  0   0.238  61.1596   6.2547   72.0177
 LYC  H683  H  HCH3  0   0.235  60.3609   5.5410   70.6180

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
 LYC  C1   C2    single  1.500  0.020  1.500
 LYC  C1   H11A  single  0.970  0.020  1.090
 LYC  C1   H12   single  0.970  0.020  1.090
 LYC  C1   H13   single  0.970  0.020  1.090
 LYC  C2   C3    single  1.500  0.020  1.500
 LYC  C2   C4    double  1.335  0.020  1.335
 LYC  C3   H31   single  0.970  0.020  1.090
 LYC  C3   H32   single  0.970  0.020  1.090
 LYC  C3   H33   single  0.970  0.020  1.090
 LYC  C4   C5    single  1.500  0.020  1.500
 LYC  C4   H4    single  0.930  0.020  1.080
 LYC  C5   C6    single  1.542  0.020  1.542
 LYC  C5   H51   single  0.970  0.020  1.090
 LYC  C5   H52   single  0.970  0.020  1.090
 LYC  C6   C7    single  1.502  0.020  1.502
 LYC  C6   H61   single  0.970  0.020  1.090
 LYC  C6   H62   single  0.970  0.020  1.090
 LYC  C7   C8    single  1.502  0.020  1.502
 LYC  C7   C9    double  1.347  0.020  1.347
 LYC  C8   H81   single  0.970  0.020  1.090
 LYC  C8   H82   single  0.970  0.020  1.090
 LYC  C8   H83   single  0.970  0.020  1.090
 LYC  C9   C10   single  1.444  0.020  1.444
 LYC  C9   H9    single  0.930  0.020  1.080
 LYC  C10  C11   double  1.349  0.020  1.349
 LYC  C10  H10   single  0.930  0.020  1.080
 LYC  C11  C12   single  1.448  0.020  1.448
 LYC  C11  H11   single  0.930  0.020  1.080
 LYC  C12  C13   single  1.499  0.020  1.499
 LYC  C12  C14   double  1.358  0.020  1.358
 LYC  C13  H131  single  0.970  0.020  1.090
 LYC  C13  H132  single  0.970  0.020  1.090
 LYC  C13  H133  single  0.970  0.020  1.090
 LYC  C14  C15   single  1.435  0.020  1.435
 LYC  C14  H14   single  0.930  0.020  1.080
 LYC  C15  C16   double  1.353  0.020  1.353
 LYC  C15  H15   single  0.930  0.020  1.080
 LYC  C16  C17   single  1.444  0.020  1.444
 LYC  C16  H16   single  0.930  0.020  1.080
 LYC  C17  C18   single  1.499  0.020  1.499
 LYC  C17  C19   double  1.360  0.020  1.360
 LYC  C18  H181  single  0.970  0.020  1.090
 LYC  C18  H182  single  0.970  0.020  1.090
 LYC  C18  H183  single  0.970  0.020  1.090
 LYC  C19  C20   single  1.431  0.020  1.431
 LYC  C19  H19   single  0.930  0.020  1.080
 LYC  C20  C21   double  1.356  0.020  1.356
 LYC  C20  H20   single  0.930  0.020  1.080
 LYC  C21  C50   single  1.431  0.020  1.431
 LYC  C21  H21   single  0.930  0.020  1.080
 LYC  C50  C51   double  1.360  0.020  1.360
 LYC  C50  H50   single  0.930  0.020  1.080
 LYC  C51  C52   single  1.499  0.020  1.499
 LYC  C51  C53   single  1.444  0.020  1.444
 LYC  C52  H521  single  0.970  0.020  1.090
 LYC  C52  H522  single  0.970  0.020  1.090
 LYC  C52  H523  single  0.970  0.020  1.090
 LYC  C53  C54   double  1.353  0.020  1.353
 LYC  C53  H53   single  0.930  0.020  1.080
 LYC  C54  C55   single  1.435  0.020  1.435
 LYC  C54  H54   single  0.930  0.020  1.080
 LYC  C55  C56   double  1.358  0.020  1.358
 LYC  C55  H55   single  0.930  0.020  1.080
 LYC  C56  C57   single  1.499  0.020  1.499
 LYC  C56  C58   single  1.448  0.020  1.448
 LYC  C57  H571  single  0.970  0.020  1.090
 LYC  C57  H572  single  0.970  0.020  1.090
 LYC  C57  H573  single  0.970  0.020  1.090
 LYC  C58  C59   double  1.349  0.020  1.349
 LYC  C58  H58   single  0.930  0.020  1.080
 LYC  C59  C60   single  1.444  0.020  1.444
 LYC  C59  H59   single  0.930  0.020  1.080
 LYC  C60  C61   double  1.346  0.020  1.346
 LYC  C60  H60   single  0.930  0.020  1.080
 LYC  C61  C62   single  1.498  0.020  1.498
 LYC  C61  C63   single  1.503  0.020  1.503
 LYC  C62  H621  single  0.970  0.020  1.090
 LYC  C62  H622  single  0.970  0.020  1.090
 LYC  C62  H623  single  0.970  0.020  1.090
 LYC  C63  C64   single  1.539  0.020  1.539
 LYC  C63  H631  single  0.970  0.020  1.090
 LYC  C63  H632  single  0.970  0.020  1.090
 LYC  C64  C65   single  1.497  0.020  1.497
 LYC  C64  H641  single  0.970  0.020  1.090
 LYC  C64  H642  single  0.970  0.020  1.090
 LYC  C65  C66   double  1.336  0.020  1.336
 LYC  C65  H65   single  0.930  0.020  1.080
 LYC  C66  C67   single  1.502  0.020  1.502
 LYC  C66  C68   single  1.500  0.020  1.500
 LYC  C67  H671  single  0.970  0.020  1.090
 LYC  C67  H672  single  0.970  0.020  1.090
 LYC  C67  H673  single  0.970  0.020  1.090
 LYC  C68  H681  single  0.970  0.020  1.090
 LYC  C68  H682  single  0.970  0.020  1.090
 LYC  C68  H683  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
 LYC  H13   C1   H12   106.37  3.000
 LYC  H13   C1   H11A  108.08  3.000
 LYC  H12   C1   H11A  107.98  3.000
 LYC  H13   C1   C2    111.12  3.000
 LYC  H12   C1   C2    110.85  3.000
 LYC  H11A  C1   C2    112.20  3.000
 LYC  C4    C2   C3    124.03  3.000
 LYC  C4    C2   C1    121.36  3.000
 LYC  C3    C2   C1    114.60  3.000
 LYC  H33   C3   H32   107.56  3.000
 LYC  H33   C3   H31   107.97  3.000
 LYC  H32   C3   H31   106.39  3.000
 LYC  H33   C3   C2    113.46  3.000
 LYC  H32   C3   C2    110.38  3.000
 LYC  H31   C3   C2    110.77  3.000
 LYC  H4    C4   C5    115.94  3.000
 LYC  H4    C4   C2    117.49  3.000
 LYC  C5    C4   C2    126.56  3.000
 LYC  H52   C5   H51   106.06  3.000
 LYC  H52   C5   C6    107.38  3.000
 LYC  H51   C5   C6    108.29  3.000
 LYC  H52   C5   C4    110.56  3.000
 LYC  H51   C5   C4    109.28  3.000
 LYC  C6    C5   C4    114.88  3.000
 LYC  H62   C6   H61   106.88  3.000
 LYC  H62   C6   C7    109.63  3.000
 LYC  H61   C6   C7    109.33  3.000
 LYC  H62   C6   C5    108.38  3.000
 LYC  H61   C6   C5    107.73  3.000
 LYC  C7    C6   C5    114.60  3.000
 LYC  C9    C7   C8    122.99  3.000
 LYC  C9    C7   C6    119.58  3.000
 LYC  C8    C7   C6    117.43  3.000
 LYC  H83   C8   H82   107.08  3.000
 LYC  H83   C8   H81   107.85  3.000
 LYC  H82   C8   H81   106.51  3.000
 LYC  H83   C8   C7    112.51  3.000
 LYC  H82   C8   C7    111.54  3.000
 LYC  H81   C8   C7    111.05  3.000
 LYC  H9    C9   C10   115.86  3.000
 LYC  H9    C9   C7    117.84  3.000
 LYC  C10   C9   C7    126.30  3.000
 LYC  H10   C10  C11   119.30  3.000
 LYC  H10   C10  C9    117.76  3.000
 LYC  C11   C10  C9    122.93  3.000
 LYC  H11   C11  C12   116.03  3.000
 LYC  H11   C11  C10   118.15  3.000
 LYC  C12   C11  C10   125.82  3.000
 LYC  C14   C12  C13   123.75  3.000
 LYC  C14   C12  C11   118.11  3.000
 LYC  C13   C12  C11   118.14  3.000
 LYC  H133  C13  H132  107.52  3.000
 LYC  H133  C13  H131  107.47  3.000
 LYC  H132  C13  H131  106.75  3.000
 LYC  H133  C13  C12   113.07  3.000
 LYC  H132  C13  C12   111.01  3.000
 LYC  H131  C13  C12   110.73  3.000
 LYC  H14   C14  C15   115.44  3.000
 LYC  H14   C14  C12   117.05  3.000
 LYC  C15   C14  C12   127.51  3.000
 LYC  H15   C15  C16   119.11  3.000
 LYC  H15   C15  C14   118.52  3.000
 LYC  C16   C15  C14   122.37  3.000
 LYC  H16   C16  C17   116.07  3.000
 LYC  H16   C16  C15   118.02  3.000
 LYC  C17   C16  C15   125.92  3.000
 LYC  C19   C17  C18   123.61  3.000
 LYC  C19   C17  C16   117.92  3.000
 LYC  C18   C17  C16   118.46  3.000
 LYC  H183  C18  H182  107.34  3.000
 LYC  H183  C18  H181  106.77  3.000
 LYC  H182  C18  H181  107.59  3.000
 LYC  H183  C18  C17   110.68  3.000
 LYC  H182  C18  C17   112.90  3.000
 LYC  H181  C18  C17   111.29  3.000
 LYC  H19   C19  C20   115.53  3.000
 LYC  H19   C19  C17   117.06  3.000
 LYC  C20   C19  C17   127.41  3.000
 LYC  H20   C20  C21   118.11  3.000
 LYC  H20   C20  C19   118.98  3.000
 LYC  C21   C20  C19   122.91  3.000
 LYC  H21   C21  C50   119.01  3.000
 LYC  H21   C21  C20   118.13  3.000
 LYC  C50   C21  C20   122.86  3.000
 LYC  H50   C50  C51   116.97  3.000
 LYC  H50   C50  C21   115.54  3.000
 LYC  C51   C50  C21   127.49  3.000
 LYC  C53   C51  C52   118.42  3.000
 LYC  C53   C51  C50   117.89  3.000
 LYC  C52   C51  C50   123.68  3.000
 LYC  H523  C52  H522  106.88  3.000
 LYC  H523  C52  H521  107.62  3.000
 LYC  H522  C52  H521  107.34  3.000
 LYC  H523  C52  C51   111.03  3.000
 LYC  H522  C52  C51   110.83  3.000
 LYC  H521  C52  C51   112.85  3.000
 LYC  H53   C53  C54   118.01  3.000
 LYC  H53   C53  C51   116.07  3.000
 LYC  C54   C53  C51   125.92  3.000
 LYC  H54   C54  C55   118.50  3.000
 LYC  H54   C54  C53   119.14  3.000
 LYC  C55   C54  C53   122.36  3.000
 LYC  H55   C55  C56   117.14  3.000
 LYC  H55   C55  C54   115.41  3.000
 LYC  C56   C55  C54   127.45  3.000
 LYC  C58   C56  C57   118.24  3.000
 LYC  C58   C56  C55   118.11  3.000
 LYC  C57   C56  C55   123.66  3.000
 LYC  H573  C57  H572  106.76  3.000
 LYC  H573  C57  H571  107.56  3.000
 LYC  H572  C57  H571  107.32  3.000
 LYC  H573  C57  C56   111.09  3.000
 LYC  H572  C57  C56   110.86  3.000
 LYC  H571  C57  C56   112.96  3.000
 LYC  H58   C58  C59   118.10  3.000
 LYC  H58   C58  C56   116.03  3.000
 LYC  C59   C58  C56   125.87  3.000
 LYC  H59   C59  C60   118.06  3.000
 LYC  H59   C59  C58   119.12  3.000
 LYC  C60   C59  C58   122.82  3.000
 LYC  H60   C60  C61   117.31  3.000
 LYC  H60   C60  C59   115.52  3.000
 LYC  C61   C60  C59   127.17  3.000
 LYC  C63   C61  C62   115.54  3.000
 LYC  C63   C61  C60   119.95  3.000
 LYC  C62   C61  C60   124.50  3.000
 LYC  H623  C62  H622  106.40  3.000
 LYC  H623  C62  H621  107.69  3.000
 LYC  H622  C62  H621  107.30  3.000
 LYC  H623  C62  C61   110.41  3.000
 LYC  H622  C62  C61   110.93  3.000
 LYC  H621  C62  C61   113.77  3.000
 LYC  H632  C63  H631  106.72  3.000
 LYC  H632  C63  C64   108.43  3.000
 LYC  H631  C63  C64   108.69  3.000
 LYC  H632  C63  C61   109.62  3.000
 LYC  H631  C63  C61   109.96  3.000
 LYC  C64   C63  C61   113.20  3.000
 LYC  H642  C64  H641  106.40  3.000
 LYC  H642  C64  C65   109.31  3.000
 LYC  H641  C64  C65   111.41  3.000
 LYC  H642  C64  C63   108.22  3.000
 LYC  H641  C64  C63   110.05  3.000
 LYC  C65   C64  C63   111.28  3.000
 LYC  H65   C65  C66   117.39  3.000
 LYC  H65   C65  C64   114.47  3.000
 LYC  C66   C65  C64   128.11  3.000
 LYC  C68   C66  C67   114.34  3.000
 LYC  C68   C66  C65   124.79  3.000
 LYC  C67   C66  C65   120.87  3.000
 LYC  H673  C67  H672  106.42  3.000
 LYC  H673  C67  H671  108.01  3.000
 LYC  H672  C67  H671  108.00  3.000
 LYC  H673  C67  C66   111.06  3.000
 LYC  H672  C67  C66   110.97  3.000
 LYC  H671  C67  C66   112.14  3.000
 LYC  H683  C68  H682  107.82  3.000
 LYC  H683  C68  H681  106.39  3.000
 LYC  H682  C68  H681  107.68  3.000
 LYC  H683  C68  C66   110.61  3.000
 LYC  H682  C68  C66   113.59  3.000
 LYC  H681  C68  C66   110.43  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
 LYC  Var_01  C5    C4   C2   C1    179.00   0.0  2
 LYC  Var_02  C10   C9   C7   C6    178.24   0.0  2
 LYC  Var_03  C12   C11  C10  C9   -180.00   0.0  2
 LYC  Var_04  C15   C14  C12  C11  -179.99   0.0  2
 LYC  Var_05  C17   C16  C15  C14   179.23   0.0  2
 LYC  Var_06  C20   C19  C17  C16   179.20   0.0  2
 LYC  Var_07  C50   C21  C20  C19   179.10   0.0  2
 LYC  Var_08  C52   C51  C50  C21    -1.32   0.0  2
 LYC  Var_09  C55   C54  C53  C51   178.78   0.0  2
 LYC  Var_10  C57   C56  C55  C54    -1.29   0.0  2
 LYC  Var_11  C60   C59  C58  C56   179.03   0.0  2
 LYC  Var_12  C62   C61  C60  C59    -0.44   0.0  2
 LYC  Var_13  C67   C66  C65  C64   178.86   0.0  2
 LYC  Var_14  C6    C5   C4   C2    -87.32  30.0  3
 LYC  Var_15  C7    C6   C5   C4    -63.28  30.0  3
 LYC  Var_16  C8    C7   C6   C5     75.84  30.0  3
 LYC  Var_17  C11   C10  C9   C7    179.38  30.0  2
 LYC  Var_18  C13   C12  C11  C10    -1.30  30.0  2
 LYC  Var_19  C16   C15  C14  C12   177.52  30.0  2
 LYC  Var_20  C18   C17  C16  C15    -2.57  30.0  2
 LYC  Var_21  C21   C20  C19  C17   174.94  30.0  2
 LYC  Var_22  C51   C50  C21  C20   174.99  30.0  2
 LYC  Var_23  C54   C53  C51  C50   175.60  30.0  2
 LYC  Var_24  C56   C55  C54  C53   176.67  30.0  2
 LYC  Var_25  C59   C58  C56  C55   178.14  30.0  2
 LYC  Var_26  C61   C60  C59  C58   178.88  30.0  2
 LYC  Var_27  C64   C63  C61  C60   106.52  30.0  3
 LYC  Var_28  C65   C64  C63  C61  -177.60  30.0  3
 LYC  Var_29  C66   C65  C64  C63  -113.51  30.0  3
 LYC  Var_30  H31   C3   C2   C1     57.55  30.0  3
 LYC  Var_31  H11A  C1   C2   C3    178.72  30.0  3
 LYC  Var_32  H81   C8   C7   C6     27.37  30.0  3
 LYC  Var_33  H131  C13  C12  C11    61.99  30.0  3
 LYC  Var_34  H181  C18  C17  C16   -54.64  30.0  3
 LYC  Var_35  H521  C52  C51  C50     2.55  30.0  3
 LYC  Var_36  H571  C57  C56  C55     3.80  30.0  3
 LYC  Var_37  H621  C62  C61  C60     3.41  30.0  3
 LYC  Var_38  H671  C67  C66  C65    -0.53  30.0  3
 LYC  Var_39  H681  C68  C66  C65   120.51  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
 LYC  plan-1   C51  0.020
 LYC  plan-1   C53  0.020
 LYC  plan-1   C54  0.020
 LYC  plan-1   C55  0.020
 LYC  plan-1   H53  0.020
 LYC  plan-1   H54  0.020
 LYC  plan-2   C54  0.020
 LYC  plan-2   C55  0.020
 LYC  plan-2   C56  0.020
 LYC  plan-2   C57  0.020
 LYC  plan-2   C58  0.020
 LYC  plan-2   H55  0.020
 LYC  plan-3   C56  0.020
 LYC  plan-3   C58  0.020
 LYC  plan-3   C59  0.020
 LYC  plan-3   C60  0.020
 LYC  plan-3   H58  0.020
 LYC  plan-3   H59  0.020
 LYC  plan-4   C59  0.020
 LYC  plan-4   C60  0.020
 LYC  plan-4   C61  0.020
 LYC  plan-4   C62  0.020
 LYC  plan-4   C63  0.020
 LYC  plan-4   H60  0.020
 LYC  plan-5   C64  0.020
 LYC  plan-5   C65  0.020
 LYC  plan-5   C66  0.020
 LYC  plan-5   C67  0.020
 LYC  plan-5   C68  0.020
 LYC  plan-5   H65  0.020
 LYC  plan-6   C1   0.020
 LYC  plan-6   C2   0.020
 LYC  plan-6   C3   0.020
 LYC  plan-6   C4   0.020
 LYC  plan-6   C5   0.020
 LYC  plan-6   H4   0.020
 LYC  plan-7   C6   0.020
 LYC  plan-7   C7   0.020
 LYC  plan-7   C8   0.020
 LYC  plan-7   C9   0.020
 LYC  plan-7   C10  0.020
 LYC  plan-7   H9   0.020
 LYC  plan-8   C9   0.020
 LYC  plan-8   C10  0.020
 LYC  plan-8   C11  0.020
 LYC  plan-8   C12  0.020
 LYC  plan-8   H10  0.020
 LYC  plan-8   H11  0.020
 LYC  plan-9   C11  0.020
 LYC  plan-9   C12  0.020
 LYC  plan-9   C13  0.020
 LYC  plan-9   C14  0.020
 LYC  plan-9   C15  0.020
 LYC  plan-9   H14  0.020
 LYC  plan-10  C14  0.020
 LYC  plan-10  C15  0.020
 LYC  plan-10  C16  0.020
 LYC  plan-10  C17  0.020
 LYC  plan-10  H15  0.020
 LYC  plan-10  H16  0.020
 LYC  plan-11  C16  0.020
 LYC  plan-11  C17  0.020
 LYC  plan-11  C18  0.020
 LYC  plan-11  C19  0.020
 LYC  plan-11  C20  0.020
 LYC  plan-11  H19  0.020
 LYC  plan-12  C19  0.020
 LYC  plan-12  C20  0.020
 LYC  plan-12  C21  0.020
 LYC  plan-12  C50  0.020
 LYC  plan-12  H20  0.020
 LYC  plan-12  H21  0.020
 LYC  plan-13  C21  0.020
 LYC  plan-13  C50  0.020
 LYC  plan-13  C51  0.020
 LYC  plan-13  C52  0.020
 LYC  plan-13  C53  0.020
 LYC  plan-13  H50  0.020

