# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 22:16:12 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H](\C=C\c1csc(n1)c2csc(n2)[C@@H](C)\C=C\C=C\C(C)C)[C@@H](C)C(\OC)=C/C(N)=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
 MYX  MYX  (2E,4R,5S,6E)-7-{2'-[(1S,2E,4E)-1,6-dimethylhepta-2,4-dien-1-yl]-2,4'-bi-1,3-thiazol-4-yl}-3,5-dimethoxy-4-methylhepta-2,6-dienamide  ligand  66  33  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MYX
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
 MYX  O1    O  O     0  -0.502  -5.2836   2.6850   1.2395
 MYX  C1    C  C     0   0.507  -6.4795   2.7626   0.9601
 MYX  N1    N  NH2   0  -0.822  -7.3011   3.5833   1.6494
 MYX  C2    C  C1    0  -0.569  -7.1600   2.0125  -0.1039
 MYX  C3    C  C     0   0.481  -6.5770   1.1743  -0.9900
 MYX  O2    O  O2    0  -0.439  -7.2642   0.5382  -1.9368
 MYX  C4    C  CH3   0  -0.440  -8.6640   0.7194  -2.0410
 MYX  C5    C  CH1   0  -0.367  -5.1072   0.8339  -1.0443
 MYX  C6    C  CH3   0  -0.663  -4.6239   0.4851  -2.4508
 MYX  C7    C  CH1   0   0.035  -4.8082  -0.2700  -0.0120
 MYX  O3    O  O2    0  -0.484  -5.5205  -1.4229  -0.3936
 MYX  C8    C  CH3   0  -0.399  -5.5352  -2.4244   0.5931
 MYX  C9    C  C1    0  -0.240  -3.3352  -0.5350   0.1012
 MYX  C10   C  C1    0  -0.324  -2.6070  -0.1077   1.1324
 MYX  C11   C  CR5   0   0.363  -1.1723  -0.3037   1.2722
 MYX  C12   C  CR15  0  -0.561  -0.4388   0.1050   2.3513
 MYX  N2    N  N     0  -0.419  -0.4453  -0.9342   0.3002
 MYX  C13   C  CR5   0  -0.026   0.8056  -1.0110   0.6183
 MYX  C14   C  CR5   0   0.359   1.8437  -1.6113  -0.1977
 MYX  C15   C  CR15  0  -0.541   1.6705  -2.1563  -1.4340
 MYX  N3    N  N     0  -0.396   3.1198  -1.6470   0.2873
 MYX  C16   C  CR5   0   0.100   3.9319  -2.2089  -0.5457
 MYX  C17   C  CH1   0  -0.420   5.4114  -2.3412  -0.3263
 MYX  C18   C  CH3   0  -0.662   5.9884  -3.6010  -0.9701
 MYX  C19   C  C1    0  -0.195   6.0891  -1.1004  -0.8360
 MYX  C20   C  C1    0  -0.237   6.7228  -0.2236  -0.0534
 MYX  C21   C  C1    0  -0.260   7.3838   0.9748  -0.5392
 MYX  C22   C  C1    0  -0.180   8.0259   1.8392   0.2520
 MYX  C23   C  CH1   0  -0.309   8.7141   3.0846  -0.2109
 MYX  C24   C  CH3   0  -0.648   8.0826   4.3178   0.4371
 MYX  C25   C  CH3   0  -0.646  10.2097   3.0166   0.1033
 MYX  S1    S  S2    0   0.267   1.2066  -0.3119   2.1490
 MYX  S2    S  S2    0   0.247   3.1672  -2.7414  -2.0082
 MYX  HN11  H  HNH2  0   0.395  -6.9390   4.1397   2.4056
 MYX  HN12  H  HNH2  0   0.402  -8.2785   3.6724   1.4353
 MYX  H2    H  H     0   0.271  -8.2292   2.1716  -0.1642
 MYX  H41   H  HCH3  0   0.234  -9.1814   0.3909  -1.1368
 MYX  H42   H  HCH3  0   0.234  -8.9215   1.7627  -2.2376
 MYX  H43   H  HCH3  0   0.263  -8.9907   0.1087  -2.8784
 MYX  H5    H  HCH1  0   0.284  -4.5596   1.7104  -0.7013
 MYX  H61   H  HCH3  0   0.237  -4.8592   1.2836  -3.1548
 MYX  H62   H  HCH3  0   0.235  -3.5394   0.3748  -2.4498
 MYX  H63   H  HCH3  0   0.233  -5.0515  -0.4399  -2.8319
 MYX  H7    H  HCH1  0   0.237  -5.1659   0.0880   0.9639
 MYX  H81   H  HCH3  0   0.208  -4.5360  -2.8186   0.8084
 MYX  H82   H  HCH3  0   0.203  -5.9631  -2.0630   1.5357
 MYX  H83   H  HCH3  0   0.234  -6.1538  -3.2427   0.2260
 MYX  H9    H  H     0   0.259  -2.8587  -1.0817  -0.7072
 MYX  H10   H  H     0   0.256  -3.0918   0.4276   1.9429
 MYX  H12   H  HCR5  0   0.309  -0.7896   0.6178   3.2334
 MYX  H15   H  HCR5  0   0.312   0.7613  -2.2428  -2.0071
 MYX  H17   H  HCH1  0   0.286   5.5521  -2.3983   0.7563
 MYX  H181  H  HCH3  0   0.229   5.8977  -3.5806  -2.0580
 MYX  H182  H  HCH3  0   0.256   7.0490  -3.6827  -0.7365
 MYX  H183  H  HCH3  0   0.250   5.4887  -4.4974  -0.6026
 MYX  H19   H  H     0   0.252   6.0453  -0.9352  -1.9106
 MYX  H20   H  H     0   0.245   6.7585  -0.4027   1.0187
 MYX  H21   H  H     0   0.240   7.3409   1.1631  -1.6095
 MYX  H22   H  H     0   0.239   8.0647   1.6438   1.3234
 MYX  H23   H  HCH1  0   0.234   8.5910   3.1649  -1.2960
 MYX  H241  H  HCH3  0   0.218   8.1904   4.2884   1.5237
 MYX  H242  H  HCH3  0   0.229   8.5638   5.2304   0.0812
 MYX  H243  H  HCH3  0   0.230   7.0184   4.3878   0.2092
 MYX  H251  H  HCH3  0   0.230  10.6835   2.1718  -0.3977
 MYX  H252  H  HCH3  0   0.228  10.7168   3.9277  -0.2195
 MYX  H253  H  HCH3  0   0.218  10.3774   2.9060   1.1769

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
 MYX  O1   C1    double    1.231  0.020  1.231
 MYX  C1   N1    single    1.350  0.020  1.350
 MYX  C1   C2    single    1.469  0.020  1.469
 MYX  N1   HN11  single    0.860  0.020  1.020
 MYX  N1   HN12  single    0.860  0.020  1.020
 MYX  C2   C3    double    1.352  0.020  1.352
 MYX  C2   H2    single    0.930  0.020  1.080
 MYX  C3   O2    single    1.332  0.020  1.332
 MYX  C3   C5    single    1.510  0.020  1.510
 MYX  O2   C4    single    1.415  0.020  1.415
 MYX  C4   H41   single    0.970  0.020  1.090
 MYX  C4   H42   single    0.970  0.020  1.090
 MYX  C4   H43   single    0.970  0.020  1.090
 MYX  C5   C6    single    1.528  0.020  1.528
 MYX  C5   C7    single    1.541  0.020  1.541
 MYX  C5   H5    single    0.970  0.020  1.090
 MYX  C6   H61   single    0.970  0.020  1.090
 MYX  C6   H62   single    0.970  0.020  1.090
 MYX  C6   H63   single    0.970  0.020  1.090
 MYX  C7   O3    single    1.408  0.020  1.408
 MYX  C7   C9    single    1.501  0.020  1.501
 MYX  C7   H7    single    0.970  0.020  1.090
 MYX  O3   C8    single    1.406  0.020  1.406
 MYX  C8   H81   single    0.970  0.020  1.090
 MYX  C8   H82   single    0.970  0.020  1.090
 MYX  C8   H83   single    0.970  0.020  1.090
 MYX  C9   C10   double    1.333  0.020  1.333
 MYX  C9   H9    single    0.930  0.020  1.080
 MYX  C10  C11   single    1.455  0.020  1.455
 MYX  C10  H10   single    0.930  0.020  1.080
 MYX  C11  C12   aromatic  1.367  0.020  1.367
 MYX  C11  N2    aromatic  1.368  0.020  1.368
 MYX  C12  S1    aromatic  1.709  0.020  1.709
 MYX  C12  H12   single    0.930  0.020  1.080
 MYX  N2   C13   aromatic  1.293  0.020  1.293
 MYX  C13  C14   single    1.450  0.020  1.450
 MYX  C13  S1    aromatic  1.730  0.020  1.730
 MYX  C14  C15   aromatic  1.362  0.020  1.362
 MYX  C14  N3    aromatic  1.366  0.020  1.366
 MYX  C15  S2    aromatic  1.707  0.020  1.707
 MYX  C15  H15   single    0.930  0.020  1.080
 MYX  N3   C16   aromatic  1.292  0.020  1.292
 MYX  C16  C17   single    1.501  0.020  1.501
 MYX  C16  S2    aromatic  1.734  0.020  1.734
 MYX  C17  C18   single    1.528  0.020  1.528
 MYX  C17  C19   single    1.503  0.020  1.503
 MYX  C17  H17   single    0.970  0.020  1.090
 MYX  C18  H181  single    0.970  0.020  1.090
 MYX  C18  H182  single    0.970  0.020  1.090
 MYX  C18  H183  single    0.970  0.020  1.090
 MYX  C19  C20   double    1.335  0.020  1.335
 MYX  C19  H19   single    0.930  0.020  1.080
 MYX  C20  C21   single    1.452  0.020  1.452
 MYX  C20  H20   single    0.930  0.020  1.080
 MYX  C21  C22   double    1.336  0.020  1.336
 MYX  C21  H21   single    0.930  0.020  1.080
 MYX  C22  C23   single    1.496  0.020  1.496
 MYX  C22  H22   single    0.930  0.020  1.080
 MYX  C23  C24   single    1.530  0.020  1.530
 MYX  C23  C25   single    1.530  0.020  1.530
 MYX  C23  H23   single    0.970  0.020  1.090
 MYX  C24  H241  single    0.970  0.020  1.090
 MYX  C24  H242  single    0.970  0.020  1.090
 MYX  C24  H243  single    0.970  0.020  1.090
 MYX  C25  H251  single    0.970  0.020  1.090
 MYX  C25  H252  single    0.970  0.020  1.090
 MYX  C25  H253  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
 MYX  C2    C1   N1    113.47  3.000
 MYX  C2    C1   O1    125.62  3.000
 MYX  N1    C1   O1    120.91  3.000
 MYX  HN12  N1   HN11  117.47  3.000
 MYX  HN12  N1   C1    122.48  3.000
 MYX  HN11  N1   C1    120.05  3.000
 MYX  H2    C2   C3    118.72  3.000
 MYX  H2    C2   C1    115.01  3.000
 MYX  C3    C2   C1    126.27  3.000
 MYX  C5    C3   O2    111.67  3.000
 MYX  C5    C3   C2    125.67  3.000
 MYX  O2    C3   C2    122.66  3.000
 MYX  C4    O2   C3    120.11  3.000
 MYX  H43   C4   H42   109.10  3.000
 MYX  H43   C4   H41   109.05  3.000
 MYX  H42   C4   H41   108.94  3.000
 MYX  H43   C4   O2    106.38  3.000
 MYX  H42   C4   O2    111.63  3.000
 MYX  H41   C4   O2    111.66  3.000
 MYX  H5    C5   C7    105.55  3.000
 MYX  H5    C5   C6    108.34  3.000
 MYX  C7    C5   C6    113.07  3.000
 MYX  H5    C5   C3    107.27  3.000
 MYX  C7    C5   C3    109.05  3.000
 MYX  C6    C5   C3    113.12  3.000
 MYX  H63   C6   H62   107.77  3.000
 MYX  H63   C6   H61   108.16  3.000
 MYX  H62   C6   H61   106.83  3.000
 MYX  H63   C6   C5    113.10  3.000
 MYX  H62   C6   C5    109.70  3.000
 MYX  H61   C6   C5    111.04  3.000
 MYX  H7    C7   C9    108.06  3.000
 MYX  H7    C7   O3    110.04  3.000
 MYX  C9    C7   O3    111.86  3.000
 MYX  H7    C7   C5    107.35  3.000
 MYX  C9    C7   C5    111.56  3.000
 MYX  O3    C7   C5    107.87  3.000
 MYX  C8    O3   C7    113.48  3.000
 MYX  H83   C8   H82   108.40  3.000
 MYX  H83   C8   H81   108.29  3.000
 MYX  H82   C8   H81   107.79  3.000
 MYX  H83   C8   O3    107.73  3.000
 MYX  H82   C8   O3    111.87  3.000
 MYX  H81   C8   O3    112.63  3.000
 MYX  H9    C9   C10   119.84  3.000
 MYX  H9    C9   C7    117.60  3.000
 MYX  C10   C9   C7    122.54  3.000
 MYX  H10   C10  C11   115.79  3.000
 MYX  H10   C10  C9    119.46  3.000
 MYX  C11   C10  C9    124.75  3.000
 MYX  N2    C11  C12   114.43  3.000
 MYX  N2    C11  C10   121.20  3.000
 MYX  C12   C11  C10   124.38  3.000
 MYX  H12   C12  S1    121.71  3.000
 MYX  H12   C12  C11   127.80  3.000
 MYX  S1    C12  C11   110.49  3.000
 MYX  C13   N2   C11   111.52  3.000
 MYX  S1    C13  C14   119.95  3.000
 MYX  S1    C13  N2    114.70  3.000
 MYX  C14   C13  N2    125.35  3.000
 MYX  N3    C14  C15   115.51  3.000
 MYX  N3    C14  C13   118.67  3.000
 MYX  C15   C14  C13   125.81  3.000
 MYX  H15   C15  S2    122.22  3.000
 MYX  H15   C15  C14   128.45  3.000
 MYX  S2    C15  C14   109.33  3.000
 MYX  C16   N3   C14   111.70  3.000
 MYX  S2    C16  C17   122.05  3.000
 MYX  S2    C16  N3    113.59  3.000
 MYX  C17   C16  N3    124.30  3.000
 MYX  H17   C17  C19   108.72  3.000
 MYX  H17   C17  C18   109.00  3.000
 MYX  C19   C17  C18   111.56  3.000
 MYX  H17   C17  C16   106.03  3.000
 MYX  C19   C17  C16   108.79  3.000
 MYX  C18   C17  C16   112.53  3.000
 MYX  H183  C18  H182  108.20  3.000
 MYX  H183  C18  H181  108.25  3.000
 MYX  H182  C18  H181  107.21  3.000
 MYX  H183  C18  C17   111.28  3.000
 MYX  H182  C18  C17   109.83  3.000
 MYX  H181  C18  C17   111.91  3.000
 MYX  H19   C19  C20   119.89  3.000
 MYX  H19   C19  C17   116.24  3.000
 MYX  C20   C19  C17   123.87  3.000
 MYX  H20   C20  C21   116.79  3.000
 MYX  H20   C20  C19   119.03  3.000
 MYX  C21   C20  C19   124.18  3.000
 MYX  H21   C21  C22   119.31  3.000
 MYX  H21   C21  C20   117.01  3.000
 MYX  C22   C21  C20   123.68  3.000
 MYX  H22   C22  C23   115.91  3.000
 MYX  H22   C22  C21   118.90  3.000
 MYX  C23   C22  C21   125.19  3.000
 MYX  H23   C23  C25   108.46  3.000
 MYX  H23   C23  C24   108.32  3.000
 MYX  C25   C23  C24   110.64  3.000
 MYX  H23   C23  C22   108.42  3.000
 MYX  C25   C23  C22   110.43  3.000
 MYX  C24   C23  C22   110.49  3.000
 MYX  H243  C24  H242  107.97  3.000
 MYX  H243  C24  H241  107.81  3.000
 MYX  H242  C24  H241  107.66  3.000
 MYX  H243  C24  C23   111.47  3.000
 MYX  H242  C24  C23   110.73  3.000
 MYX  H241  C24  C23   111.04  3.000
 MYX  H253  C25  H252  107.69  3.000
 MYX  H253  C25  H251  107.84  3.000
 MYX  H252  C25  H251  107.99  3.000
 MYX  H253  C25  C23   110.89  3.000
 MYX  H252  C25  C23   110.87  3.000
 MYX  H251  C25  C23   111.40  3.000
 MYX  C13   S1   C12    88.86  3.000
 MYX  C16   S2   C15    89.87  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
 MYX  CONST_01  C13   S1   C12  C11     0.00   0.0  0
 MYX  CONST_02  C14   C13  N2   C11   180.00   0.0  0
 MYX  CONST_03  S1    C13  N2   C11     0.00   0.0  0
 MYX  CONST_04  C13   N2   C11  C12     0.00   0.0  0
 MYX  CONST_05  N2    C13  S1   C12     0.00   0.0  0
 MYX  CONST_06  C14   C13  S1   C12   180.00   0.0  0
 MYX  CONST_07  S1    C12  C11  N2      0.00   0.0  0
 MYX  CONST_08  C15   C14  C13  N2      0.00   0.0  0
 MYX  CONST_09  N3    C14  C13  N2    180.00   0.0  0
 MYX  CONST_10  S2    C15  C14  C13   180.00   0.0  0
 MYX  CONST_11  C16   N3   C14  C13   180.00   0.0  0
 MYX  CONST_12  C16   S2   C15  C14     0.00   0.0  0
 MYX  CONST_13  S2    C16  N3   C14     0.00   0.0  0
 MYX  CONST_14  S1    C13  C14  C15   180.00   0.0  0
 MYX  CONST_15  C16   N3   C14  C15     0.00   0.0  0
 MYX  CONST_16  N3    C16  S2   C15     0.00   0.0  0
 MYX  CONST_17  S1    C13  C14  N3      0.00   0.0  0
 MYX  CONST_18  S2    C15  C14  N3      0.00   0.0  0
 MYX  CONST_19  S1    C12  C11  C10   180.00   0.0  0
 MYX  CONST_20  C13   N2   C11  C10   180.00   0.0  0
 MYX  CONST_21  C17   C16  N3   C14   180.00   0.0  0
 MYX  CONST_22  C17   C16  S2   C15   180.00   0.0  0
 MYX  CONST_23  H12   C12  C11  N2    180.00   0.0  0
 MYX  CONST_24  H15   C15  C14  C13     0.00   0.0  0
 MYX  CONST_25  HN11  N1   C1   O1      0.00   0.0  0
 MYX  CONST_26  HN12  N1   C1   O1    180.00   0.0  0
 MYX  Var_01    C12   C11  C10  C9   -178.07  30.0  2
 MYX  Var_02    C11   C10  C9   C7   -178.16   0.0  2
 MYX  Var_03    O2    C3   C2   C1   -179.36   0.0  2
 MYX  Var_04    C21   C20  C19  C17   179.77   0.0  2
 MYX  Var_05    C23   C22  C21  C20  -179.81   0.0  2
 MYX  Var_06    C3    C2   C1   O1     -3.76  30.0  2
 MYX  Var_07    C22   C21  C20  C19  -179.35  30.0  2
 MYX  Var_08    C24   C23  C22  C21   119.10  30.0  3
 MYX  Var_09    H41   C4   O2   C3    -61.35  30.0  3
 MYX  Var_10    H81   C8   O3   C7    -63.83  30.0  3
 MYX  Var_11    H241  C24  C23  C22    61.99  30.0  3
 MYX  Var_12    H251  C25  C23  C22    60.46  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 MYX  chir_01  C5   C3   C6   C7   positiv
 MYX  chir_02  C7   O3   C9   C5   negativ
 MYX  chir_03  C17  C16  C18  C19  negativ

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
 MYX  plan-1  C10   0.020
 MYX  plan-1  C11   0.020
 MYX  plan-1  C12   0.020
 MYX  plan-1  N2    0.020
 MYX  plan-1  C13   0.020
 MYX  plan-1  C14   0.020
 MYX  plan-1  S1    0.020
 MYX  plan-1  H12   0.020
 MYX  plan-2  C13   0.020
 MYX  plan-2  C14   0.020
 MYX  plan-2  C15   0.020
 MYX  plan-2  N3    0.020
 MYX  plan-2  C16   0.020
 MYX  plan-2  C17   0.020
 MYX  plan-2  S2    0.020
 MYX  plan-2  H15   0.020
 MYX  plan-3  O1    0.020
 MYX  plan-3  C1    0.020
 MYX  plan-3  N1    0.020
 MYX  plan-3  C2    0.020
 MYX  plan-3  HN11  0.020
 MYX  plan-3  HN12  0.020
 MYX  plan-4  C1    0.020
 MYX  plan-4  C2    0.020
 MYX  plan-4  C3    0.020
 MYX  plan-4  O2    0.020
 MYX  plan-4  C5    0.020
 MYX  plan-4  H2    0.020
 MYX  plan-5  C7    0.020
 MYX  plan-5  C9    0.020
 MYX  plan-5  C10   0.020
 MYX  plan-5  C11   0.020
 MYX  plan-5  H9    0.020
 MYX  plan-5  H10   0.020
 MYX  plan-6  C17   0.020
 MYX  plan-6  C19   0.020
 MYX  plan-6  C20   0.020
 MYX  plan-6  C21   0.020
 MYX  plan-6  H19   0.020
 MYX  plan-6  H20   0.020
 MYX  plan-7  C20   0.020
 MYX  plan-7  C21   0.020
 MYX  plan-7  C22   0.020
 MYX  plan-7  C23   0.020
 MYX  plan-7  H21   0.020
 MYX  plan-7  H22   0.020

