# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 16:40:50 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1c2ccccc2C(C)(C)/C1=C\C=C\C(/C)=C/C=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
 LMC  LMC  (2E,4E,6E)-3-methyl-6-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)hexa-2,4-dienal  ligand  41  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_LMC
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
 LMC  C18   C  C1    0   0.125   6.4984   0.0564  -0.0615
 LMC  C17   C  C1    0  -0.439   5.1907   0.6579  -0.0439
 LMC  C16   C  C     0   0.177   3.9998  -0.0089  -0.0245
 LMC  C20   C  CH3   0  -0.769   3.8867  -1.5058  -0.0138
 LMC  C15   C  C1    0  -0.327   2.7875   0.7633  -0.0146
 LMC  C14   C  C1    0  -0.193   1.5319   0.2452   0.0003
 LMC  C13   C  C1    0  -0.453   0.3492   1.0363   0.0078
 LMC  C8    C  CR5   0   0.511  -0.9283   0.5589   0.0158
 LMC  C7    C  CR5   0  -0.287  -1.4108  -0.8902   0.0166
 LMC  C11   C  CH3   0  -0.626  -0.9802  -1.6373  -1.2515
 LMC  C10   C  CH3   0  -0.625  -0.9714  -1.6316   1.2860
 LMC  C2    C  CR56  0   0.101  -2.9086  -0.7050   0.0222
 LMC  C3    C  CR56  0   0.404  -3.2040   0.6539   0.0284
 LMC  N9    N  NR5   0  -0.592  -2.0191   1.3783   0.0244
 LMC  C12   C  CH3   0  -0.553  -1.9346   2.8160   0.0244
 LMC  C1    C  CR16  0  -0.333  -3.9219  -1.6385   0.0223
 LMC  C6    C  CR16  0  -0.271  -5.2466  -1.1990   0.0288
 LMC  C5    C  CR16  0  -0.259  -5.5290   0.1605   0.0360
 LMC  C4    C  CR16  0  -0.343  -4.5119   1.1127   0.0361
 LMC  O1    O  O     0  -0.448   7.5409   0.6937  -0.0861
 LMC  H18   H  H     0   0.179   6.5401  -1.0449  -0.0512
 LMC  H17   H  H     0   0.245   5.1711   1.7437  -0.0497
 LMC  H20   H  HCH3  0   0.256   3.3419  -1.8397   0.8709
 LMC  H20A  H  HCH3  0   0.256   3.3285  -1.8529  -0.8849
 LMC  H15   H  H     0   0.236   2.8994   1.8437  -0.0221
 LMC  H14   H  H     0   0.240   1.4237  -0.8320   0.0071
 LMC  H13   H  H     0   0.257   0.4921   2.1116   0.0072
 LMC  H11   H  HCH3  0   0.238   0.1014  -1.7473  -1.3182
 LMC  H11A  H  HCH3  0   0.243  -1.4139  -2.6377  -1.2566
 LMC  H11B  H  HCH3  0   0.243  -1.3209  -1.1182  -2.1474
 LMC  H10   H  HCH3  0   0.243  -1.3065  -1.1088   2.1819
 LMC  H10A  H  HCH3  0   0.243  -1.4038  -2.6326   1.2986
 LMC  H10B  H  HCH3  0   0.238   0.1108  -1.7395   1.3455
 LMC  H12   H  HCH3  0   0.257  -1.4132   3.1738  -0.8648
 LMC  H12A  H  HCH3  0   0.275  -2.9312   3.2444   0.0296
 LMC  H12B  H  HCH3  0   0.257  -1.4024   3.1739   0.9068
 LMC  H1    H  HCR6  0   0.250  -3.7007  -2.6995   0.0168
 LMC  H6    H  HCR6  0   0.254  -6.0537  -1.9190   0.0277
 LMC  H5    H  HCR6  0   0.257  -6.5589   0.4935   0.0417
 LMC  H4    H  HCR6  0   0.268  -4.7535   2.1673   0.0427
 LMC  H21   H  HCH3  0   0.263   4.8445  -2.0162  -0.0183

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
 LMC  C18  C17   single    1.439  0.020  1.439
 LMC  C18  O1    double    1.222  0.020  1.222
 LMC  C18  H18   single    0.930  0.020  1.080
 LMC  C17  H17   single    0.930  0.020  1.080
 LMC  C16  C17   double    1.365  0.020  1.365
 LMC  C16  C15   single    1.437  0.020  1.437
 LMC  C20  C16   single    1.501  0.020  1.501
 LMC  C20  H20   single    0.970  0.020  1.090
 LMC  C20  H20A  single    0.970  0.020  1.090
 LMC  C15  H15   single    0.930  0.020  1.080
 LMC  C14  C15   double    1.358  0.020  1.358
 LMC  C14  C13   single    1.423  0.020  1.423
 LMC  C14  H14   single    0.930  0.020  1.080
 LMC  C13  H13   single    0.930  0.020  1.080
 LMC  C8   C13   double    1.364  0.020  1.364
 LMC  C8   N9    single    1.364  0.020  1.364
 LMC  C7   C8    single    1.527  0.020  1.527
 LMC  C7   C2    single    1.509  0.020  1.509
 LMC  C11  C7    single    1.534  0.020  1.534
 LMC  C11  H11   single    0.970  0.020  1.090
 LMC  C11  H11A  single    0.970  0.020  1.090
 LMC  C11  H11B  single    0.970  0.020  1.090
 LMC  C10  C7    single    1.534  0.020  1.534
 LMC  C10  H10   single    0.970  0.020  1.090
 LMC  C10  H10A  single    0.970  0.020  1.090
 LMC  C10  H10B  single    0.970  0.020  1.090
 LMC  C2   C3    aromatic  1.391  0.020  1.391
 LMC  C3   C4    aromatic  1.386  0.020  1.386
 LMC  C3   N9    single    1.389  0.020  1.389
 LMC  N9   C12   single    1.440  0.020  1.440
 LMC  C12  H12   single    0.970  0.020  1.090
 LMC  C12  H12A  single    0.970  0.020  1.090
 LMC  C12  H12B  single    0.970  0.020  1.090
 LMC  C1   C2    aromatic  1.378  0.020  1.378
 LMC  C1   C6    aromatic  1.396  0.020  1.396
 LMC  C1   H1    single    0.930  0.020  1.080
 LMC  C6   C5    aromatic  1.389  0.020  1.389
 LMC  C6   H6    single    0.930  0.020  1.080
 LMC  C5   C4    aromatic  1.393  0.020  1.393
 LMC  C5   H5    single    0.930  0.020  1.080
 LMC  C4   H4    single    0.930  0.020  1.080
 LMC  C20  H21   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
 LMC  H18   C18  O1    119.28  3.000
 LMC  H18   C18  C17   116.86  3.000
 LMC  O1    C18  C17   123.87  3.000
 LMC  H17   C17  C16   118.21  3.000
 LMC  C16   C17  C18   126.06  3.000
 LMC  H17   C17  C18   115.73  3.000
 LMC  C15   C16  C20   118.17  3.000
 LMC  C20   C16  C17   123.57  3.000
 LMC  C15   C16  C17   118.26  3.000
 LMC  H21   C20  H20A  107.37  3.000
 LMC  H21   C20  H20   107.46  3.000
 LMC  H20A  C20  H20   107.12  3.000
 LMC  H21   C20  C16   113.73  3.000
 LMC  H20A  C20  C16   110.49  3.000
 LMC  H20   C20  C16   110.39  3.000
 LMC  H15   C15  C14   118.34  3.000
 LMC  C14   C15  C16   125.08  3.000
 LMC  H15   C15  C16   116.58  3.000
 LMC  H14   C14  C13   118.04  3.000
 LMC  H14   C14  C15   118.16  3.000
 LMC  C13   C14  C15   123.80  3.000
 LMC  H13   C13  C8    118.06  3.000
 LMC  C8    C13  C14   125.73  3.000
 LMC  H13   C13  C14   116.21  3.000
 LMC  N9    C8   C7    108.50  3.000
 LMC  C7    C8   C13   128.91  3.000
 LMC  N9    C8   C13   122.60  3.000
 LMC  C2    C7   C10   109.90  3.000
 LMC  C10   C7   C11   111.61  3.000
 LMC  C2    C7   C11   109.97  3.000
 LMC  C10   C7   C8    111.62  3.000
 LMC  C11   C7   C8    111.91  3.000
 LMC  C2    C7   C8    101.37  3.000
 LMC  H11B  C11  H11A  107.98  3.000
 LMC  H11B  C11  H11   107.94  3.000
 LMC  H11A  C11  H11   107.58  3.000
 LMC  H11B  C11  C7    111.09  3.000
 LMC  H11A  C11  C7    109.83  3.000
 LMC  H11   C11  C7    112.25  3.000
 LMC  H10B  C10  H10A  107.60  3.000
 LMC  H10B  C10  H10   107.94  3.000
 LMC  H10A  C10  H10   107.99  3.000
 LMC  H10B  C10  C7    112.18  3.000
 LMC  H10A  C10  C7    109.85  3.000
 LMC  H10   C10  C7    111.11  3.000
 LMC  C1    C2   C3    120.39  3.000
 LMC  C1    C2   C7    130.30  3.000
 LMC  C3    C2   C7    109.32  3.000
 LMC  C4    C3   N9    129.23  3.000
 LMC  N9    C3   C2    109.17  3.000
 LMC  C4    C3   C2    121.60  3.000
 LMC  C12   N9   C3    124.81  3.000
 LMC  C12   N9   C8    123.54  3.000
 LMC  C3    N9   C8    111.65  3.000
 LMC  H12B  C12  H12A  108.34  3.000
 LMC  H12B  C12  H12   108.58  3.000
 LMC  H12A  C12  H12   108.27  3.000
 LMC  H12B  C12  N9    110.86  3.000
 LMC  H12A  C12  N9    109.89  3.000
 LMC  H12   C12  N9    110.82  3.000
 LMC  H1    C1   C6    120.13  3.000
 LMC  H1    C1   C2    120.87  3.000
 LMC  C6    C1   C2    118.99  3.000
 LMC  H6    C6   C5    120.00  3.000
 LMC  H6    C6   C1    119.91  3.000
 LMC  C5    C6   C1    120.09  3.000
 LMC  H5    C5   C4    118.97  3.000
 LMC  H5    C5   C6    119.65  3.000
 LMC  C4    C5   C6    121.38  3.000
 LMC  H4    C4   C5    120.20  3.000
 LMC  H4    C4   C3    122.24  3.000
 LMC  C5    C4   C3    117.56  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
 LMC  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 LMC  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 LMC  CONST_03  C6   C1   C2   C3      0.00   0.0  0
 LMC  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 LMC  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 LMC  CONST_06  C4   C5   C6   C1      0.00   0.0  0
 LMC  CONST_07  H1   C1   C2   C7      0.00   0.0  0
 LMC  CONST_08  H4   C4   C3   C2    180.00   0.0  0
 LMC  CONST_09  H6   C6   C1   C2    180.00   0.0  0
 LMC  CONST_10  H5   C5   C4   C3    180.00   0.0  0
 LMC  Var_01    C2   C3   N9   C8     -0.00  30.0  1
 LMC  Var_02    C3   C2   C7   C8     -0.19  30.0  1
 LMC  Var_03    C3   N9   C8   C7     -0.12  30.0  1
 LMC  Var_04    N9   C8   C7   C2      0.18  30.0  1
 LMC  Var_05    H12  C12  N9   C8     60.24  30.0  3
 LMC  Var_06    H11  C11  C7   C8     65.27  30.0  3
 LMC  Var_07    H10  C10  C7   C8     55.58  30.0  3
 LMC  Var_08    C8   C13  C14  C15   179.64  30.0  2
 LMC  Var_09    C15  C16  C17  C18  -179.73   0.0  2
 LMC  Var_10    C13  C14  C15  C16  -179.90   0.0  2
 LMC  Var_11    C14  C15  C16  C17   179.78  30.0  2
 LMC  Var_12    O1   C18  C17  C16   179.57  30.0  2
 LMC  Var_13    H20  C20  C16  C17   121.14  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
 LMC  plan-1  C8   0.020
 LMC  plan-1  C3   0.020
 LMC  plan-1  N9   0.020
 LMC  plan-1  C12  0.020
 LMC  plan-2  C7   0.020
 LMC  plan-2  C2   0.020
 LMC  plan-2  C3   0.020
 LMC  plan-2  N9   0.020
 LMC  plan-2  C1   0.020
 LMC  plan-2  C6   0.020
 LMC  plan-2  C5   0.020
 LMC  plan-2  C4   0.020
 LMC  plan-2  H1   0.020
 LMC  plan-2  H6   0.020
 LMC  plan-2  H5   0.020
 LMC  plan-2  H4   0.020
 LMC  plan-3  C18  0.020
 LMC  plan-3  C17  0.020
 LMC  plan-3  O1   0.020
 LMC  plan-3  H18  0.020
 LMC  plan-4  C18  0.020
 LMC  plan-4  C17  0.020
 LMC  plan-4  C16  0.020
 LMC  plan-4  C20  0.020
 LMC  plan-4  C15  0.020
 LMC  plan-4  H17  0.020
 LMC  plan-5  C16  0.020
 LMC  plan-5  C15  0.020
 LMC  plan-5  C14  0.020
 LMC  plan-5  C13  0.020
 LMC  plan-5  H15  0.020
 LMC  plan-5  H14  0.020

