# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 13:31:37 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(C(=O)Nc2ccc3ccccc3c2)c(C)n1
#
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
 JTT  JTT  2,4-dimethyl-N-(naphthalen-2-yl)-1,3-thiazole-5-carboxamide  ligand  34  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 PERFECT
;

data_comp_JTT
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
 JTT  O8   O  O     0  -0.449   0.9018  -2.0958   0.0876
 JTT  C1   C  C     0   0.535   1.1531  -0.9068   0.0031
 JTT  C20  C  CR5   0  -0.441   2.5377  -0.4119   0.0207
 JTT  S21  S  S2    0   0.248   3.0113   1.1339  -0.5843
 JTT  C24  C  CR5   0   0.370   3.6488  -1.0870   0.4641
 JTT  C26  C  CH3   0  -0.727   3.6894  -2.4586   1.0498
 JTT  N23  N  N     0  -0.391   4.8147  -0.3939   0.3400
 JTT  C22  C  CR5   0   0.070   4.6434   0.7791  -0.1888
 JTT  C25  C  CH3   0  -0.716   5.7373   1.7551  -0.4403
 JTT  N9   N  NH1   0  -0.771   0.1959   0.0565  -0.1194
 JTT  C10  C  CR6   0   0.391  -1.1862  -0.1571  -0.2084
 JTT  C11  C  CR16  0  -0.295  -1.7273  -1.2763  -0.8896
 JTT  C12  C  CR16  0  -0.309  -3.0815  -1.4255  -0.9874
 JTT  C13  C  CR66  0   0.101  -3.9737  -0.4788  -0.4340
 JTT  C14  C  CR66  0   0.139  -3.4308   0.6522   0.2263
 JTT  C15  C  CR16  0  -0.425  -2.0295   0.7836   0.3298
 JTT  C19  C  CR16  0  -0.307  -5.3774  -0.6178  -0.5266
 JTT  C18  C  CR16  0  -0.262  -6.2080   0.3268   0.0127
 JTT  C17  C  CR16  0  -0.257  -5.6687   1.4543   0.6683
 JTT  C16  C  CR16  0  -0.317  -4.3137   1.6145   0.7725
 JTT  H1   H  HCH3  0   0.258   3.5453  -3.2181   0.2811
 JTT  H2   H  HCH3  0   0.250   4.6584  -2.6263   1.5148
 JTT  H3   H  HCH3  0   0.254   2.9124  -2.6059   1.7971
 JTT  H4   H  HCH3  0   0.259   5.3932   2.6200  -1.0028
 JTT  H5   H  HCH3  0   0.275   6.1494   2.1072   0.5060
 JTT  H6   H  HCH3  0   0.273   6.5430   1.2791  -0.9980
 JTT  H7   H  HNH1  0   0.416   0.4642   1.0095   0.0778
 JTT  H8   H  HCR6  0   0.273  -1.0793  -2.0075  -1.3469
 JTT  H9   H  HCR6  0   0.260  -3.4850  -2.2854  -1.5084
 JTT  H10  H  HCR6  0   0.266  -1.6223   1.6476   0.8432
 JTT  H11  H  HCR6  0   0.256  -5.7871  -1.4847  -1.0309
 JTT  H12  H  HCR6  0   0.258  -7.2816   0.2134  -0.0625
 JTT  H13  H  HCR6  0   0.259  -6.3345   2.1963   1.0896
 JTT  H14  H  HCR6  0   0.255  -3.9018   2.4821   1.2738

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
 JTT  C17  C16  aromatic  1.368  0.020  1.368
 JTT  C17  C18  aromatic  1.411  0.020  1.411
 JTT  C16  C14  aromatic  1.416  0.020  1.416
 JTT  C18  C19  aromatic  1.369  0.020  1.369
 JTT  C14  C15  aromatic  1.411  0.020  1.411
 JTT  C14  C13  aromatic  1.418  0.020  1.418
 JTT  C15  C10  aromatic  1.373  0.020  1.373
 JTT  C19  C13  aromatic  1.414  0.020  1.414
 JTT  C13  C12  aromatic  1.414  0.020  1.414
 JTT  C10  N9   single    1.401  0.020  1.401
 JTT  C10  C11  aromatic  1.417  0.020  1.417
 JTT  N9   C1   single    1.364  0.020  1.364
 JTT  C25  C22  single    1.487  0.020  1.487
 JTT  S21  C22  aromatic  1.716  0.020  1.716
 JTT  S21  C20  aromatic  1.726  0.020  1.726
 JTT  C22  N23  aromatic  1.298  0.020  1.298
 JTT  N23  C24  aromatic  1.362  0.020  1.362
 JTT  C12  C11  aromatic  1.366  0.020  1.366
 JTT  C20  C1   single    1.470  0.020  1.470
 JTT  C20  C24  aromatic  1.374  0.020  1.374
 JTT  C1   O8   double    1.218  0.020  1.218
 JTT  C24  C26  single    1.492  0.020  1.492
 JTT  C26  H1   single    0.970  0.020  1.090
 JTT  C26  H2   single    0.970  0.020  1.090
 JTT  C26  H3   single    0.970  0.020  1.090
 JTT  C25  H4   single    0.970  0.020  1.090
 JTT  C25  H5   single    0.970  0.020  1.090
 JTT  C25  H6   single    0.970  0.020  1.090
 JTT  N9   H7   single    0.860  0.020  1.020
 JTT  C11  H8   single    0.930  0.020  1.080
 JTT  C12  H9   single    0.930  0.020  1.080
 JTT  C15  H10  single    0.930  0.020  1.080
 JTT  C19  H11  single    0.930  0.020  1.080
 JTT  C18  H12  single    0.930  0.020  1.080
 JTT  C17  H13  single    0.930  0.020  1.080
 JTT  C16  H14  single    0.930  0.020  1.080

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
 JTT  N9   C1   C20  115.10  3.000
 JTT  C20  C1   O8   121.46  3.000
 JTT  N9   C1   O8   123.43  3.000
 JTT  C24  C20  S21  109.35  3.000
 JTT  C24  C20  C1   126.88  3.000
 JTT  S21  C20  C1   123.75  3.000
 JTT  C22  S21  C20   89.71  3.000
 JTT  N23  C24  C26  118.70  3.000
 JTT  C26  C24  C20  126.91  3.000
 JTT  N23  C24  C20  114.39  3.000
 JTT  H3   C26  H2   108.77  3.000
 JTT  H3   C26  H1   107.19  3.000
 JTT  H2   C26  H1   108.16  3.000
 JTT  H3   C26  C24  112.01  3.000
 JTT  H2   C26  C24  109.50  3.000
 JTT  H1   C26  C24  111.10  3.000
 JTT  C22  N23  C24  112.58  3.000
 JTT  C25  C22  N23  124.39  3.000
 JTT  N23  C22  S21  113.96  3.000
 JTT  C25  C22  S21  121.65  3.000
 JTT  H6   C25  H5   107.81  3.000
 JTT  H6   C25  H4   108.46  3.000
 JTT  H5   C25  H4   108.15  3.000
 JTT  H6   C25  C22  110.11  3.000
 JTT  H5   C25  C22  110.06  3.000
 JTT  H4   C25  C22  112.12  3.000
 JTT  H7   N9   C10  114.74  3.000
 JTT  H7   N9   C1   117.57  3.000
 JTT  C10  N9   C1   126.18  3.000
 JTT  C15  C10  C11  119.65  3.000
 JTT  C11  C10  N9   121.83  3.000
 JTT  C15  C10  N9   118.45  3.000
 JTT  H8   C11  C12  119.42  3.000
 JTT  H8   C11  C10  120.63  3.000
 JTT  C12  C11  C10  119.94  3.000
 JTT  H9   C12  C13  119.00  3.000
 JTT  H9   C12  C11  119.37  3.000
 JTT  C13  C12  C11  121.64  3.000
 JTT  C19  C13  C14  119.29  3.000
 JTT  C19  C13  C12  122.36  3.000
 JTT  C14  C13  C12  118.35  3.000
 JTT  C16  C14  C15  121.85  3.000
 JTT  C15  C14  C13  119.25  3.000
 JTT  C16  C14  C13  118.89  3.000
 JTT  H10  C15  C14  118.80  3.000
 JTT  H10  C15  C10  120.05  3.000
 JTT  C14  C15  C10  121.15  3.000
 JTT  H11  C19  C18  120.41  3.000
 JTT  H11  C19  C13  118.99  3.000
 JTT  C18  C19  C13  120.59  3.000
 JTT  H12  C18  C17  119.68  3.000
 JTT  H12  C18  C19  120.16  3.000
 JTT  C17  C18  C19  120.17  3.000
 JTT  H13  C17  C16  119.95  3.000
 JTT  H13  C17  C18  119.57  3.000
 JTT  C16  C17  C18  120.49  3.000
 JTT  H14  C16  C17  120.36  3.000
 JTT  H14  C16  C14  119.06  3.000
 JTT  C17  C16  C14  120.57  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
 JTT  CONST_01  N23  C22  S21  C20    0.00   0.0  0
 JTT  CONST_02  C22  N23  C24  C20    0.00   0.0  0
 JTT  CONST_03  C24  N23  C22  S21    0.00   0.0  0
 JTT  CONST_04  N23  C24  C20  S21    0.00   0.0  0
 JTT  CONST_05  C22  S21  C20  C24    0.00   0.0  0
 JTT  CONST_06  C16  C14  C15  C10  180.00   0.0  0
 JTT  CONST_07  C13  C14  C15  C10    0.00   0.0  0
 JTT  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 JTT  CONST_09  C14  C15  C10  C11    0.00   0.0  0
 JTT  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 JTT  CONST_11  C19  C13  C12  C11  180.00   0.0  0
 JTT  CONST_12  C16  C14  C13  C12  180.00   0.0  0
 JTT  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 JTT  CONST_14  C18  C19  C13  C12  180.00   0.0  0
 JTT  CONST_15  C15  C10  C11  C12    0.00   0.0  0
 JTT  CONST_16  C17  C16  C14  C13    0.00   0.0  0
 JTT  CONST_17  C17  C18  C19  C13    0.00   0.0  0
 JTT  CONST_18  C18  C17  C16  C14    0.00   0.0  0
 JTT  CONST_19  C18  C19  C13  C14    0.00   0.0  0
 JTT  CONST_20  C17  C16  C14  C15  180.00   0.0  0
 JTT  CONST_21  C19  C13  C14  C15  180.00   0.0  0
 JTT  CONST_22  C16  C17  C18  C19    0.00   0.0  0
 JTT  CONST_23  C16  C14  C13  C19    0.00   0.0  0
 JTT  CONST_24  C22  S21  C20  C1   180.00   0.0  0
 JTT  CONST_25  N23  C24  C20  C1   180.00   0.0  0
 JTT  CONST_26  C25  C22  S21  C20  180.00   0.0  0
 JTT  CONST_27  C26  C24  C20  S21  180.00   0.0  0
 JTT  CONST_28  C25  C22  N23  C24  180.00   0.0  0
 JTT  CONST_29  C22  N23  C24  C26  180.00   0.0  0
 JTT  CONST_30  C14  C15  C10  N9   180.00   0.0  0
 JTT  CONST_31  C12  C11  C10  N9   180.00   0.0  0
 JTT  CONST_32  H9   C12  C11  C10  180.00   0.0  0
 JTT  CONST_33  H10  C15  C10  C11  180.00   0.0  0
 JTT  CONST_34  H11  C19  C13  C12    0.00   0.0  0
 JTT  CONST_35  H14  C16  C14  C13  180.00   0.0  0
 JTT  CONST_36  H12  C18  C19  C13  180.00   0.0  0
 JTT  CONST_37  H8   C11  C12  C13  180.00   0.0  0
 JTT  CONST_38  H13  C17  C16  C14  180.00   0.0  0
 JTT  CONST_39  C10  N9   C1   C20  180.00   0.0  0
 JTT  CONST_43  C10  N9   C1   O8     0.00   0.0  0
 JTT  Var_01    S21  C20  C1   O8   159.65  30.0  2
 JTT  Var_02    H1   C26  C24  C20   73.78  30.0  2
 JTT  Var_03    H4   C25  C22  S21   -7.42  30.0  2

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
 JTT  plan-1  C1   0.020
 JTT  plan-1  C20  0.020
 JTT  plan-1  S21  0.020
 JTT  plan-1  C24  0.020
 JTT  plan-1  C26  0.020
 JTT  plan-1  N23  0.020
 JTT  plan-1  C22  0.020
 JTT  plan-1  C25  0.020
 JTT  plan-2  N9   0.020
 JTT  plan-2  C10  0.020
 JTT  plan-2  C11  0.020
 JTT  plan-2  C12  0.020
 JTT  plan-2  C13  0.020
 JTT  plan-2  C14  0.020
 JTT  plan-2  C15  0.020
 JTT  plan-2  C19  0.020
 JTT  plan-2  C18  0.020
 JTT  plan-2  C17  0.020
 JTT  plan-2  C16  0.020
 JTT  plan-2  H8   0.020
 JTT  plan-2  H9   0.020
 JTT  plan-2  H10  0.020
 JTT  plan-2  H11  0.020
 JTT  plan-2  H12  0.020
 JTT  plan-2  H13  0.020
 JTT  plan-2  H14  0.020
 JTT  plan-3  O8   0.020
 JTT  plan-3  C1   0.020
 JTT  plan-3  C20  0.020
 JTT  plan-3  N9   0.020
 JTT  plan-3  C10  0.020
 JTT  plan-3  H7   0.020

