# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 22:03:20 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: 2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC\C(C)=C\CCC(/C)=C/CCC(/C)=C/CC1=C(C)C(=O)c2ccccc2C1=O
#
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
 1L3  1L3  "Menaquinone-4"  ligand  73  33  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1L3
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
 1L3  C10  C  CR16  0  -0.270  120.3732  173.1323  158.5558
 1L3  C15  C  C1    0  -0.254  126.8424  173.2525  158.9397
 1L3  C17  C  CH3   0  -0.725  128.1230  173.2024  156.7749
 1L3  C20  C  C1    0  -0.274  130.7497  170.6012  159.3822
 1L3  C21  C  C     0   0.116  130.9655  170.0805  160.5933
 1L3  C22  C  CH3   0  -0.728  130.4224  170.6556  161.8683
 1L3  C24  C  CH2   0  -0.489  133.1991  169.1526  161.3419
 1L3  C26  C  C     0   0.112  135.0677  167.4754  160.9065
 1L3  C28  C  CH2   0  -0.488  135.6927  166.1483  161.2442
 1L3  C01  C  CH3   0  -0.719  124.3496  174.5744  161.2141
 1L3  C02  C  CR6   0  -0.098  123.8117  174.1896  159.8736
 1L3  C03  C  CR6   0  -0.007  124.5428  174.1412  158.7416
 1L3  C04  C  CR6   0   0.365  123.9385  173.6784  157.4637
 1L3  C06  C  CR66  0  -0.019  122.4956  173.3417  157.4319
 1L3  C07  C  CR16  0  -0.271  121.9031  172.9364  156.2410
 1L3  C08  C  CR16  0  -0.233  120.5510  172.6329  156.2096
 1L3  C09  C  CR16  0  -0.234  119.7865  172.7322  157.3657
 1L3  C11  C  CR66  0  -0.020  121.7293  173.4376  158.5915
 1L3  C12  C  CR6   0   0.353  122.3606  173.8613  159.8611
 1L3  C14  C  CH2   0  -0.601  126.0083  174.4765  158.6825
 1L3  C16  C  C     0   0.112  127.7581  172.7011  158.1398
 1L3  C18  C  CH2   0  -0.482  128.5274  171.4899  158.5992
 1L3  C19  C  CH2   0  -0.492  129.9582  171.8290  159.0477
 1L3  C23  C  CH2   0  -0.493  131.8123  168.8455  160.7541
 1L3  C25  C  C1    0  -0.251  133.9914  167.9047  161.5701
 1L3  C27  C  CH3   0  -0.730  135.7317  168.2227  159.7873
 1L3  C29  C  CH2   0  -0.495  135.3487  165.0409  160.2293
 1L3  C30  C  C1    0  -0.245  133.9086  164.6428  160.2945
 1L3  C31  C  C     0   0.091  132.9371  164.9110  159.4187
 1L3  C32  C  CH3   0  -0.726  133.1236  165.6804  158.1456
 1L3  C33  C  CH3   0  -0.704  131.5260  164.4606  159.6652
 1L3  O05  O  O     0  -0.364  124.6161  173.5789  156.4615
 1L3  O13  O  O     0  -0.363  121.7088  173.9510  160.8814
 1L3  H1   H  HCR6  0   0.270  119.7772  173.2062  159.4553
 1L3  H2   H  H     0   0.235  126.6614  172.7818  159.9034
 1L3  H3   H  HCH3  0   0.242  127.6221  174.1265  156.4984
 1L3  H4   H  HCH3  0   0.238  129.1983  173.3750  156.6963
 1L3  H5   H  HCH3  0   0.238  127.8753  172.4513  156.0208
 1L3  H6   H  H     0   0.219  131.1682  170.0730  158.5282
 1L3  H7   H  HCH3  0   0.235  129.7795  169.9248  162.3660
 1L3  H8   H  HCH3  0   0.237  131.2222  170.8909  162.5742
 1L3  H9   H  HCH3  0   0.240  129.8373  171.5607  161.7189
 1L3  H10  H  HCH2  0   0.234  133.7156  169.8465  160.6770
 1L3  H11  H  HCH2  0   0.232  133.0801  169.6738  162.2968
 1L3  H12  H  HCH2  0   0.231  135.3756  165.8229  162.2388
 1L3  H13  H  HCH2  0   0.228  136.7818  166.2545  161.2830
 1L3  H14  H  HCH3  0   0.260  124.1729  173.7781  161.9383
 1L3  H15  H  HCH3  0   0.255  125.4164  174.7728  161.1969
 1L3  H16  H  HCH3  0   0.261  123.8456  175.4638  161.5945
 1L3  H17  H  HCR6  0   0.270  122.4961  172.8611  155.3398
 1L3  H18  H  HCR6  0   0.273  120.0914  172.3187  155.2820
 1L3  H19  H  HCR6  0   0.273  118.7310  172.4964  157.3390
 1L3  H20  H  HCH2  0   0.275  126.2428  174.9219  157.7183
 1L3  H21  H  HCH2  0   0.270  126.2379  175.2360  159.4315
 1L3  H22  H  HCH2  0   0.237  128.0106  171.0051  159.4311
 1L3  H23  H  HCH2  0   0.230  128.5743  170.7555  157.7877
 1L3  H24  H  HCH2  0   0.236  130.4725  172.3711  158.2495
 1L3  H25  H  HCH2  0   0.236  129.9059  172.5140  159.8961
 1L3  H26  H  HCH2  0   0.224  131.3008  168.1280  161.4057
 1L3  H27  H  HCH2  0   0.244  131.9449  168.3521  159.7876
 1L3  H28  H  H     0   0.215  133.6044  167.2626  162.3586
 1L3  H29  H  HCH3  0   0.238  135.2209  169.1445  159.5168
 1L3  H30  H  HCH3  0   0.234  136.7604  168.4777  160.0551
 1L3  H31  H  HCH3  0   0.236  135.7933  167.6095  158.8852
 1L3  H32  H  HCH2  0   0.236  135.9687  164.1699  160.4613
 1L3  H33  H  HCH2  0   0.232  135.6367  165.3560  159.2251
 1L3  H34  H  H     0   0.215  133.6320  164.0915  161.1913
 1L3  H35  H  HCH3  0   0.238  134.1535  165.9784  157.9621
 1L3  H36  H  HCH3  0   0.233  132.7858  165.0951  157.2864
 1L3  H37  H  HCH3  0   0.236  132.5131  166.5878  158.1581
 1L3  H38  H  HCH3  0   0.234  131.4268  163.9086  160.5994
 1L3  H39  H  HCH3  0   0.228  130.8469  165.3167  159.7038
 1L3  H40  H  HCH3  0   0.228  131.1691  163.8216  158.8532

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
 1L3  C08  C07  aromatic  1.386  0.020  1.386
 1L3  C08  C09  aromatic  1.390  0.020  1.390
 1L3  C07  C06  aromatic  1.391  0.020  1.391
 1L3  O05  C04  double    1.214  0.020  1.214
 1L3  C09  C10  aromatic  1.386  0.020  1.386
 1L3  C17  C16  single    1.499  0.020  1.499
 1L3  C06  C04  single    1.482  0.020  1.482
 1L3  C06  C11  aromatic  1.393  0.020  1.393
 1L3  C04  C03  single    1.487  0.020  1.487
 1L3  C32  C31  single    1.499  0.020  1.499
 1L3  C10  C11  aromatic  1.391  0.020  1.391
 1L3  C11  C12  single    1.480  0.020  1.480
 1L3  C03  C14  single    1.504  0.020  1.504
 1L3  C03  C02  double    1.348  0.020  1.348
 1L3  C16  C18  single    1.507  0.020  1.507
 1L3  C16  C15  double    1.335  0.020  1.335
 1L3  C14  C15  single    1.503  0.020  1.503
 1L3  C31  C33  single    1.502  0.020  1.502
 1L3  C31  C30  double    1.335  0.020  1.335
 1L3  C18  C19  single    1.537  0.020  1.537
 1L3  C27  C26  single    1.501  0.020  1.501
 1L3  C12  C02  single    1.488  0.020  1.488
 1L3  C12  O13  double    1.214  0.020  1.214
 1L3  C29  C30  single    1.496  0.020  1.496
 1L3  C29  C28  single    1.541  0.020  1.541
 1L3  C19  C20  single    1.499  0.020  1.499
 1L3  C02  C01  single    1.495  0.020  1.495
 1L3  C20  C21  double    1.336  0.020  1.336
 1L3  C26  C28  single    1.505  0.020  1.505
 1L3  C26  C25  double    1.335  0.020  1.335
 1L3  C21  C23  single    1.506  0.020  1.506
 1L3  C21  C22  single    1.500  0.020  1.500
 1L3  C23  C24  single    1.537  0.020  1.537
 1L3  C24  C25  single    1.496  0.020  1.496
 1L3  C10  H1   single    0.930  0.020  1.080
 1L3  C15  H2   single    0.930  0.020  1.080
 1L3  C17  H3   single    0.970  0.020  1.090
 1L3  C17  H4   single    0.970  0.020  1.090
 1L3  C17  H5   single    0.970  0.020  1.090
 1L3  C20  H6   single    0.930  0.020  1.080
 1L3  C22  H7   single    0.970  0.020  1.090
 1L3  C22  H8   single    0.970  0.020  1.090
 1L3  C22  H9   single    0.970  0.020  1.090
 1L3  C24  H10  single    0.970  0.020  1.090
 1L3  C24  H11  single    0.970  0.020  1.090
 1L3  C28  H12  single    0.970  0.020  1.090
 1L3  C28  H13  single    0.970  0.020  1.090
 1L3  C01  H14  single    0.970  0.020  1.090
 1L3  C01  H15  single    0.970  0.020  1.090
 1L3  C01  H16  single    0.970  0.020  1.090
 1L3  C07  H17  single    0.930  0.020  1.080
 1L3  C08  H18  single    0.930  0.020  1.080
 1L3  C09  H19  single    0.930  0.020  1.080
 1L3  C14  H20  single    0.970  0.020  1.090
 1L3  C14  H21  single    0.970  0.020  1.090
 1L3  C18  H22  single    0.970  0.020  1.090
 1L3  C18  H23  single    0.970  0.020  1.090
 1L3  C19  H24  single    0.970  0.020  1.090
 1L3  C19  H25  single    0.970  0.020  1.090
 1L3  C23  H26  single    0.970  0.020  1.090
 1L3  C23  H27  single    0.970  0.020  1.090
 1L3  C25  H28  single    0.930  0.020  1.080
 1L3  C27  H29  single    0.970  0.020  1.090
 1L3  C27  H30  single    0.970  0.020  1.090
 1L3  C27  H31  single    0.970  0.020  1.090
 1L3  C29  H32  single    0.970  0.020  1.090
 1L3  C29  H33  single    0.970  0.020  1.090
 1L3  C30  H34  single    0.930  0.020  1.080
 1L3  C32  H35  single    0.970  0.020  1.090
 1L3  C32  H36  single    0.970  0.020  1.090
 1L3  C32  H37  single    0.970  0.020  1.090
 1L3  C33  H38  single    0.970  0.020  1.090
 1L3  C33  H39  single    0.970  0.020  1.090
 1L3  C33  H40  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
 1L3  H1   C10  C11  120.07  3.000
 1L3  H1   C10  C09  120.04  3.000
 1L3  C11  C10  C09  119.89  3.000
 1L3  H2   C15  C16  117.79  3.000
 1L3  H2   C15  C14  114.30  3.000
 1L3  C16  C15  C14  127.90  3.000
 1L3  H5   C17  H4   106.39  3.000
 1L3  H5   C17  H3   107.71  3.000
 1L3  H4   C17  H3   107.53  3.000
 1L3  H5   C17  C16  110.07  3.000
 1L3  H4   C17  C16  110.99  3.000
 1L3  H3   C17  C16  113.81  3.000
 1L3  H6   C20  C19  115.20  3.000
 1L3  H6   C20  C21  117.41  3.000
 1L3  C19  C20  C21  127.38  3.000
 1L3  C23  C21  C22  115.28  3.000
 1L3  C22  C21  C20  124.23  3.000
 1L3  C23  C21  C20  120.49  3.000
 1L3  H9   C22  H8   107.65  3.000
 1L3  H9   C22  H7   107.60  3.000
 1L3  H8   C22  H7   106.29  3.000
 1L3  H9   C22  C21  113.38  3.000
 1L3  H8   C22  C21  111.51  3.000
 1L3  H7   C22  C21  110.09  3.000
 1L3  H11  C24  H10  106.28  3.000
 1L3  H11  C24  C25  108.77  3.000
 1L3  H10  C24  C25  111.89  3.000
 1L3  H11  C24  C23  109.31  3.000
 1L3  H10  C24  C23  108.73  3.000
 1L3  C25  C24  C23  111.69  3.000
 1L3  C27  C26  C25  124.55  3.000
 1L3  C25  C26  C28  120.44  3.000
 1L3  C27  C26  C28  115.00  3.000
 1L3  H13  C28  H12  106.56  3.000
 1L3  H13  C28  C29  108.37  3.000
 1L3  H12  C28  C29  108.69  3.000
 1L3  H13  C28  C26  109.60  3.000
 1L3  H12  C28  C26  110.24  3.000
 1L3  C29  C28  C26  113.15  3.000
 1L3  H16  C01  H15  108.10  3.000
 1L3  H16  C01  H14  106.79  3.000
 1L3  H15  C01  H14  107.65  3.000
 1L3  H16  C01  C02  110.88  3.000
 1L3  H15  C01  C02  112.74  3.000
 1L3  H14  C01  C02  110.44  3.000
 1L3  C12  C02  C03  120.92  3.000
 1L3  C12  C02  C01  114.54  3.000
 1L3  C03  C02  C01  124.54  3.000
 1L3  C14  C03  C04  115.55  3.000
 1L3  C14  C03  C02  123.58  3.000
 1L3  C04  C03  C02  120.81  3.000
 1L3  O05  C04  C06  120.47  3.000
 1L3  C06  C04  C03  118.99  3.000
 1L3  O05  C04  C03  120.54  3.000
 1L3  C11  C06  C07  119.90  3.000
 1L3  C11  C06  C04  120.13  3.000
 1L3  C07  C06  C04  119.97  3.000
 1L3  H17  C07  C08  120.05  3.000
 1L3  H17  C07  C06  120.02  3.000
 1L3  C08  C07  C06  119.93  3.000
 1L3  H18  C08  C09  120.02  3.000
 1L3  H18  C08  C07  119.83  3.000
 1L3  C09  C08  C07  120.14  3.000
 1L3  H19  C09  C08  120.04  3.000
 1L3  H19  C09  C10  119.82  3.000
 1L3  C08  C09  C10  120.14  3.000
 1L3  C12  C11  C06  119.94  3.000
 1L3  C12  C11  C10  120.06  3.000
 1L3  C06  C11  C10  119.99  3.000
 1L3  O13  C12  C11  120.87  3.000
 1L3  O13  C12  C02  120.02  3.000
 1L3  C11  C12  C02  119.11  3.000
 1L3  H21  C14  H20  106.15  3.000
 1L3  H21  C14  C03  109.46  3.000
 1L3  H20  C14  C03  109.63  3.000
 1L3  H21  C14  C15  109.42  3.000
 1L3  H20  C14  C15  111.43  3.000
 1L3  C03  C14  C15  110.63  3.000
 1L3  C18  C16  C17  114.97  3.000
 1L3  C18  C16  C15  119.97  3.000
 1L3  C17  C16  C15  125.06  3.000
 1L3  H23  C18  H22  106.67  3.000
 1L3  H23  C18  C19  108.92  3.000
 1L3  H22  C18  C19  108.42  3.000
 1L3  H23  C18  C16  109.56  3.000
 1L3  H22  C18  C16  110.32  3.000
 1L3  C19  C18  C16  112.76  3.000
 1L3  H25  C19  H24  106.19  3.000
 1L3  H25  C19  C18  108.69  3.000
 1L3  H24  C19  C18  109.52  3.000
 1L3  H25  C19  C20  111.47  3.000
 1L3  H24  C19  C20  108.71  3.000
 1L3  C18  C19  C20  112.08  3.000
 1L3  H27  C23  H26  106.66  3.000
 1L3  H27  C23  C24  108.59  3.000
 1L3  H26  C23  C24  108.94  3.000
 1L3  H27  C23  C21  110.11  3.000
 1L3  H26  C23  C21  109.75  3.000
 1L3  C24  C23  C21  112.60  3.000
 1L3  H28  C25  C26  117.20  3.000
 1L3  H28  C25  C24  114.49  3.000
 1L3  C26  C25  C24  128.27  3.000
 1L3  H31  C27  H30  106.27  3.000
 1L3  H31  C27  H29  107.26  3.000
 1L3  H30  C27  H29  107.76  3.000
 1L3  H31  C27  C26  111.18  3.000
 1L3  H30  C27  C26  110.47  3.000
 1L3  H29  C27  C26  113.55  3.000
 1L3  H33  C29  H32  105.99  3.000
 1L3  H33  C29  C30  111.79  3.000
 1L3  H32  C29  C30  108.94  3.000
 1L3  H33  C29  C28  109.86  3.000
 1L3  H32  C29  C28  107.82  3.000
 1L3  C30  C29  C28  112.18  3.000
 1L3  H34  C30  C31  117.21  3.000
 1L3  H34  C30  C29  114.55  3.000
 1L3  C31  C30  C29  128.21  3.000
 1L3  C33  C31  C32  114.22  3.000
 1L3  C33  C31  C30  121.05  3.000
 1L3  C32  C31  C30  124.73  3.000
 1L3  H37  C32  H36  106.30  3.000
 1L3  H37  C32  H35  107.64  3.000
 1L3  H36  C32  H35  107.86  3.000
 1L3  H37  C32  C31  110.28  3.000
 1L3  H36  C32  C31  110.75  3.000
 1L3  H35  C32  C31  113.68  3.000
 1L3  H40  C33  H39  106.33  3.000
 1L3  H40  C33  H38  108.12  3.000
 1L3  H39  C33  H38  108.04  3.000
 1L3  H40  C33  C31  111.11  3.000
 1L3  H39  C33  C31  110.77  3.000
 1L3  H38  C33  C31  112.22  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
 1L3  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 1L3  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 1L3  CONST_03  C09  C08  C07  C06     0.00   0.0  0
 1L3  CONST_04  C09  C10  C11  C06     0.00   0.0  0
 1L3  CONST_05  C11  C06  C07  C08     0.00   0.0  0
 1L3  CONST_06  C11  C10  C09  C08     0.00   0.0  0
 1L3  CONST_07  H18  C08  C09  C10   180.00   0.0  0
 1L3  CONST_08  H17  C07  C06  C04     0.00   0.0  0
 1L3  CONST_09  H18  C08  C07  C06   180.00   0.0  0
 1L3  CONST_10  H1   C10  C11  C06   180.00   0.0  0
 1L3  CONST_11  H19  C09  C08  C07   180.00   0.0  0
 1L3  CONST_12  H1   C10  C09  C08   180.00   0.0  0
 1L3  CONST_13  H17  C07  C08  C09   180.00   0.0  0
 1L3  CONST_14  H17  C07  C06  C11   180.00   0.0  0
 1L3  CONST_15  H19  C09  C10  C11   180.00   0.0  0
 1L3  CONST_16  H1   C10  C11  C12     0.00   0.0  0
 1L3  Var_01    C04  C03  C14  C15   -87.77  30.0  2
 1L3  Var_02    C02  C03  C14  C15    89.38  30.0  2
 1L3  Var_03    H20  C14  C03  C02  -147.33  30.0  3
 1L3  Var_04    H21  C14  C03  C02   -31.27  30.0  3
 1L3  Var_05    H14  C01  C02  C03  -123.05  30.0  3
 1L3  Var_06    H15  C01  C02  C03    -2.58  30.0  3
 1L3  Var_07    H16  C01  C02  C03   118.78  30.0  3
 1L3  Var_08    H20  C14  C03  C04    35.52  30.0  3
 1L3  Var_09    H21  C14  C03  C04   151.58  30.0  3
 1L3  Var_10    H14  C01  C02  C12    57.45  30.0  3
 1L3  Var_11    H15  C01  C02  C12   177.93  30.0  3
 1L3  Var_12    H16  C01  C02  C12   -60.71  30.0  3
 1L3  Var_13    C16  C15  C14  C03   121.25  30.0  3
 1L3  Var_14    H2   C15  C14  C03   -59.08  30.0  3
 1L3  Var_15    C14  C15  C16  C17    -1.19   0.0  2
 1L3  Var_16    C19  C20  C21  C22     0.45   0.0  2
 1L3  Var_17    C27  C26  C25  C24     2.03   0.0  2
 1L3  Var_18    C28  C26  C25  C24  -177.00   0.0  2
 1L3  Var_19    C18  C16  C15  C14   177.99   0.0  2
 1L3  Var_20    C23  C21  C20  C19  -178.87   0.0  2
 1L3  Var_21    C32  C31  C30  C29     0.79   0.0  2
 1L3  Var_22    C33  C31  C30  C29  -178.26   0.0  2
 1L3  Var_23    C19  C18  C16  C15  -102.96  30.0  3
 1L3  Var_24    C19  C18  C16  C17    76.29  30.0  3
 1L3  Var_25    C16  C18  C19  C20  -174.78  30.0  1
 1L3  Var_26    C24  C23  C21  C20   106.02  30.0  3
 1L3  Var_27    C18  C19  C20  C21   -97.85  30.0  2
 1L3  Var_28    C25  C24  C23  C21   176.55  30.0  3
 1L3  Var_29    C24  C23  C21  C22   -73.36  30.0  3
 1L3  Var_30    C30  C29  C28  C26   -69.10  30.0  1
 1L3  Var_31    C23  C24  C25  C26   109.54  30.0  2
 1L3  Var_32    C31  C30  C29  C28   107.32  30.0  3
 1L3  Var_33    C29  C28  C26  C25   103.07  30.0  3
 1L3  Var_34    C29  C28  C26  C27   -76.06  30.0  3
 1L3  Var_35    H2   C15  C16  C17   179.15   0.0  2
 1L3  Var_36    H6   C20  C21  C22  -177.89   0.0  2
 1L3  Var_37    H28  C25  C26  C28     0.62   0.0  2
 1L3  Var_38    H2   C15  C16  C18    -1.67   0.0  2
 1L3  Var_39    H6   C20  C21  C23     2.80   0.0  2
 1L3  Var_40    H28  C25  C26  C27   179.66   0.0  2
 1L3  Var_41    H34  C30  C31  C32   178.73   0.0  2
 1L3  Var_42    H34  C30  C31  C33    -0.32   0.0  2
 1L3  Var_43    H3   C17  C16  C15     4.39  30.0  3
 1L3  Var_44    H4   C17  C16  C15   125.85  30.0  3
 1L3  Var_45    H5   C17  C16  C15  -116.64  30.0  3
 1L3  Var_46    H22  C18  C16  C15    18.42  30.0  3
 1L3  Var_47    H23  C18  C16  C15   135.56  30.0  3
 1L3  Var_48    H22  C18  C16  C17  -162.33  30.0  3
 1L3  Var_49    H23  C18  C16  C17   -45.18  30.0  3
 1L3  Var_50    H22  C18  C19  C20    62.77  30.0  1
 1L3  Var_51    H23  C18  C19  C20   -52.93  30.0  1
 1L3  Var_52    H26  C23  C21  C20  -132.45  30.0  3
 1L3  Var_53    H27  C23  C21  C20   -15.33  30.0  3
 1L3  Var_54    H7   C22  C21  C20   119.73  30.0  3
 1L3  Var_55    H8   C22  C21  C20  -122.55  30.0  3
 1L3  Var_56    H9   C22  C21  C20    -0.85  30.0  3
 1L3  Var_57    H24  C19  C20  C21   140.94  30.0  2
 1L3  Var_58    H25  C19  C20  C21    24.24  30.0  2
 1L3  Var_59    H10  C24  C23  C21   -59.50  30.0  3
 1L3  Var_60    H11  C24  C23  C21    56.13  30.0  3
 1L3  Var_61    H26  C23  C21  C22    48.18  30.0  3
 1L3  Var_62    H27  C23  C21  C22   165.30  30.0  3
 1L3  Var_63    H32  C29  C28  C26   170.96  30.0  1
 1L3  Var_64    H33  C29  C28  C26    55.89  30.0  1
 1L3  Var_65    H10  C24  C25  C26   -12.61  30.0  2
 1L3  Var_66    H11  C24  C25  C26  -129.72  30.0  2
 1L3  Var_67    H34  C30  C29  C28   -70.67  30.0  3
 1L3  Var_68    H29  C27  C26  C28   175.98  30.0  3
 1L3  Var_69    H30  C27  C26  C28   -62.82  30.0  3
 1L3  Var_70    H31  C27  C26  C28    54.92  30.0  3
 1L3  Var_71    H24  C19  C18  C16   -54.04  30.0  3
 1L3  Var_72    H25  C19  C18  C16    61.56  30.0  3
 1L3  Var_73    H20  C14  C15  C16    -0.99  30.0  1
 1L3  Var_74    H21  C14  C15  C16  -118.07  30.0  1
 1L3  Var_75    H3   C17  C16  C18  -174.83  30.0  3
 1L3  Var_76    H4   C17  C16  C18   -53.36  30.0  3
 1L3  Var_77    H5   C17  C16  C18    64.15  30.0  3
 1L3  Var_78    H6   C20  C19  C18    80.51  30.0  3
 1L3  Var_79    H7   C22  C21  C23   -60.92  30.0  3
 1L3  Var_80    H8   C22  C21  C23    56.80  30.0  3
 1L3  Var_81    H9   C22  C21  C23   178.50  30.0  3
 1L3  Var_82    H28  C25  C24  C23   -68.14  30.0  3
 1L3  Var_83    H29  C27  C26  C25    -3.10  30.0  3
 1L3  Var_84    H30  C27  C26  C25   118.10  30.0  3
 1L3  Var_85    H31  C27  C26  C25  -124.17  30.0  3
 1L3  Var_86    H12  C28  C26  C25   -18.88  30.0  3
 1L3  Var_87    H13  C28  C26  C25  -135.87  30.0  3
 1L3  Var_88    H26  C23  C24  C25    54.56  30.0  2
 1L3  Var_89    H27  C23  C24  C25   -61.24  30.0  2
 1L3  Var_90    H12  C28  C26  C27   161.99  30.0  3
 1L3  Var_91    H13  C28  C26  C27    45.00  30.0  3
 1L3  Var_92    H35  C32  C31  C30     2.50  30.0  3
 1L3  Var_93    H36  C32  C31  C30   124.12  30.0  3
 1L3  Var_94    H37  C32  C31  C30  -118.49  30.0  3
 1L3  Var_95    H38  C33  C31  C30    -0.64  30.0  3
 1L3  Var_96    H39  C33  C31  C30   120.21  30.0  3
 1L3  Var_97    H40  C33  C31  C30  -121.84  30.0  3
 1L3  Var_98    H12  C28  C29  C30    53.71  30.0  3
 1L3  Var_99    H13  C28  C29  C30   169.15  30.0  3
 1L3  Var_100   H32  C29  C30  C31  -133.39  30.0  1
 1L3  Var_101   H33  C29  C30  C31   -16.60  30.0  1
 1L3  Var_102   H38  C33  C31  C32  -179.79  30.0  3
 1L3  Var_103   H39  C33  C31  C32   -58.94  30.0  3
 1L3  Var_104   H40  C33  C31  C32    59.02  30.0  3
 1L3  Var_105   H35  C32  C31  C33  -178.39  30.0  3
 1L3  Var_106   H36  C32  C31  C33   -56.77  30.0  3
 1L3  Var_107   H37  C32  C31  C33    60.62  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
 1L3  plan-1  C10  0.020
 1L3  plan-1  C01  0.020
 1L3  plan-1  C02  0.020
 1L3  plan-1  C03  0.020
 1L3  plan-1  C04  0.020
 1L3  plan-1  C06  0.020
 1L3  plan-1  C07  0.020
 1L3  plan-1  C08  0.020
 1L3  plan-1  C09  0.020
 1L3  plan-1  C11  0.020
 1L3  plan-1  C12  0.020
 1L3  plan-1  C14  0.020
 1L3  plan-1  O05  0.020
 1L3  plan-1  O13  0.020
 1L3  plan-1  H1   0.020
 1L3  plan-1  H17  0.020
 1L3  plan-1  H18  0.020
 1L3  plan-1  H19  0.020
 1L3  plan-2  C20  0.020
 1L3  plan-2  C21  0.020
 1L3  plan-2  C22  0.020
 1L3  plan-2  C19  0.020
 1L3  plan-2  C23  0.020
 1L3  plan-2  H6   0.020
 1L3  plan-3  C24  0.020
 1L3  plan-3  C26  0.020
 1L3  plan-3  C28  0.020
 1L3  plan-3  C25  0.020
 1L3  plan-3  C27  0.020
 1L3  plan-3  H28  0.020
 1L3  plan-4  C15  0.020
 1L3  plan-4  C17  0.020
 1L3  plan-4  C14  0.020
 1L3  plan-4  C16  0.020
 1L3  plan-4  C18  0.020
 1L3  plan-4  H2   0.020
 1L3  plan-5  C29  0.020
 1L3  plan-5  C30  0.020
 1L3  plan-5  C31  0.020
 1L3  plan-5  C32  0.020
 1L3  plan-5  C33  0.020
 1L3  plan-5  H34  0.020

