# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 16:41:45 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1csc(n1)c2cccc3ccccc23
#
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
 ELH  ELH  '2-naphthalen-1-yl-1,3-thiazole-4-carboxylic acid'  ligand  26  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ELH
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
 ELH  CAC  C  CR16   0  -0.258   3.5346   2.4327  -0.5605
 ELH  CAD  C  CR16   0  -0.247   2.1506   2.5881  -0.7698
 ELH  CAE  C  CR16   0  -0.245   2.8344  -2.1441   0.8244
 ELH  CAF  C  CR16   0  -0.329   1.4498  -2.0003   0.6319
 ELH  CAG  C  CR16   0  -0.308   4.0217   1.2374  -0.1116
 ELH  CAH  C  CR16   0  -0.315   3.6694  -1.0889   0.5907
 ELH  CAI  C  CR16   0  -0.334   1.2835   1.5583  -0.5201
 ELH  CAJ  C  CR15   0  -0.530  -2.8728  -1.2108  -0.4909
 ELH  CAN  C  CR5    0   0.152  -2.6349   0.0030   0.0825
 ELH  CAO  C  CR5    0  -0.035  -0.5536  -0.7369   0.0238
 ELH  CAP  C  CR6    0   0.080   0.9007  -0.8112   0.2078
 ELH  CAQ  C  CR66   0   0.107   3.1536   0.1509   0.1487
 ELH  CAR  C  CR66   0   0.107   1.7535   0.3082  -0.0485
 ELH  NAK  N  N      0  -0.386  -1.3203   0.2494   0.3618
 ELH  OAA  O  OC    -1  -0.589  -3.3464   2.0783   0.9236
 ELH  OAB  O  O      0  -0.594  -4.8768   0.6719   0.1017
 ELH  SAL  S  S2     0   0.231  -1.4109  -2.0663  -0.6968
 ELH  H1   H  HCR6   0   0.260   4.2071   3.2565  -0.7604
 ELH  H2   H  HCR6   0   0.261   1.7676   3.5325  -1.1338
 ELH  H3   H  HCR6   0   0.265   3.2274  -3.0915   1.1675
 ELH  H4   H  HCR6   0   0.263   0.8058  -2.8440   0.8487
 ELH  H5   H  HCR6   0   0.258   5.0847   1.1013   0.0464
 ELH  H6   H  HCR6   0   0.261   4.7375  -1.1895   0.7400
 ELH  H7   H  HCR6   0   0.260   0.2258   1.7078  -0.6761
 ELH  H8   H  HCR5   0   0.301  -3.8189  -1.6281  -0.7948
 ELH  CAM  C  C      0   0.364  -3.7176   1.0151   0.4011

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
 ELH  CAH  CAE  aromatic  1.366  0.020  1.366
 ELH  CAH  CAQ  aromatic  1.414  0.020  1.414
 ELH  CAG  CAQ  aromatic  1.415  0.020  1.415
 ELH  CAG  CAC  aromatic  1.367  0.020  1.367
 ELH  CAE  CAF  aromatic  1.405  0.020  1.405
 ELH  CAQ  CAR  aromatic  1.423  0.020  1.423
 ELH  CAC  CAD  aromatic  1.408  0.020  1.408
 ELH  CAF  CAP  aromatic  1.377  0.020  1.377
 ELH  CAR  CAP  aromatic  1.430  0.020  1.430
 ELH  CAR  CAI  aromatic  1.416  0.020  1.416
 ELH  CAD  CAI  aromatic  1.369  0.020  1.369
 ELH  CAP  CAO  single    1.468  0.020  1.468
 ELH  CAO  NAK  aromatic  1.294  0.020  1.294
 ELH  CAO  SAL  aromatic  1.738  0.020  1.738
 ELH  NAK  CAN  aromatic  1.366  0.020  1.366
 ELH  SAL  CAJ  aromatic  1.706  0.020  1.706
 ELH  CAN  CAJ  aromatic  1.363  0.020  1.363
 ELH  CAN  CAM  single    1.516  0.020  1.516
 ELH  OAB  CAM  deloc     1.245  0.020  1.245
 ELH  CAM  OAA  deloc     1.241  0.020  1.241
 ELH  CAC  H1   single    0.930  0.020  1.080
 ELH  CAD  H2   single    0.930  0.020  1.080
 ELH  CAE  H3   single    0.930  0.020  1.080
 ELH  CAF  H4   single    0.930  0.020  1.080
 ELH  CAG  H5   single    0.930  0.020  1.080
 ELH  CAH  H6   single    0.930  0.020  1.080
 ELH  CAI  H7   single    0.930  0.020  1.080
 ELH  CAJ  H8   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
 ELH  H1   CAC  CAG  120.33  3.000
 ELH  H1   CAC  CAD  119.96  3.000
 ELH  CAG  CAC  CAD  119.71  3.000
 ELH  H2   CAD  CAI  119.58  3.000
 ELH  H2   CAD  CAC  119.61  3.000
 ELH  CAI  CAD  CAC  120.81  3.000
 ELH  H3   CAE  CAH  120.59  3.000
 ELH  H3   CAE  CAF  119.41  3.000
 ELH  CAH  CAE  CAF  119.99  3.000
 ELH  H4   CAF  CAP  119.82  3.000
 ELH  H4   CAF  CAE  118.60  3.000
 ELH  CAP  CAF  CAE  121.57  3.000
 ELH  H5   CAG  CAQ  118.61  3.000
 ELH  H5   CAG  CAC  120.50  3.000
 ELH  CAQ  CAG  CAC  120.89  3.000
 ELH  H6   CAH  CAQ  118.97  3.000
 ELH  H6   CAH  CAE  120.50  3.000
 ELH  CAQ  CAH  CAE  120.53  3.000
 ELH  H7   CAI  CAR  119.70  3.000
 ELH  H7   CAI  CAD  119.34  3.000
 ELH  CAR  CAI  CAD  120.96  3.000
 ELH  H8   CAJ  SAL  121.60  3.000
 ELH  H8   CAJ  CAN  128.06  3.000
 ELH  SAL  CAJ  CAN  110.35  3.000
 ELH  NAK  CAN  CAM  121.59  3.000
 ELH  CAM  CAN  CAJ  123.93  3.000
 ELH  NAK  CAN  CAJ  114.48  3.000
 ELH  SAL  CAO  NAK  113.51  3.000
 ELH  SAL  CAO  CAP  120.13  3.000
 ELH  NAK  CAO  CAP  126.36  3.000
 ELH  CAR  CAP  CAO  121.91  3.000
 ELH  CAO  CAP  CAF  118.52  3.000
 ELH  CAR  CAP  CAF  119.56  3.000
 ELH  CAR  CAQ  CAH  119.96  3.000
 ELH  CAR  CAQ  CAG  119.57  3.000
 ELH  CAH  CAQ  CAG  120.47  3.000
 ELH  CAQ  CAR  CAP  118.38  3.000
 ELH  CAP  CAR  CAI  123.54  3.000
 ELH  CAQ  CAR  CAI  118.05  3.000
 ELH  CAO  NAK  CAN  112.28  3.000
 ELH  CAO  SAL  CAJ   89.38  3.000
 ELH  OAB  CAM  OAA  127.99  3.000
 ELH  OAA  CAM  CAN  116.53  3.000
 ELH  OAB  CAM  CAN  115.49  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
 ELH  CONST_01  CAH  CAQ  CAG  CAC  180.00   0.0  0
 ELH  CONST_02  CAR  CAQ  CAG  CAC    0.00   0.0  0
 ELH  CONST_03  CAR  CAI  CAD  CAC    0.00   0.0  0
 ELH  CONST_04  CAQ  CAG  CAC  CAD    0.00   0.0  0
 ELH  CONST_05  CAQ  CAR  CAI  CAD    0.00   0.0  0
 ELH  CONST_06  CAP  CAR  CAI  CAD  180.00   0.0  0
 ELH  CONST_07  CAG  CAQ  CAH  CAE  180.00   0.0  0
 ELH  CONST_08  CAR  CAQ  CAH  CAE    0.00   0.0  0
 ELH  CONST_09  CAR  CAP  CAF  CAE    0.00   0.0  0
 ELH  CONST_10  CAO  CAP  CAF  CAE  180.00   0.0  0
 ELH  CONST_11  CAQ  CAH  CAE  CAF    0.00   0.0  0
 ELH  CONST_12  CAQ  CAR  CAP  CAF    0.00   0.0  0
 ELH  CONST_13  CAI  CAR  CAP  CAF  180.00   0.0  0
 ELH  CONST_16  CAP  CAR  CAQ  CAG  180.00   0.0  0
 ELH  CONST_17  CAI  CAR  CAQ  CAG    0.00   0.0  0
 ELH  CONST_18  CAI  CAD  CAC  CAG    0.00   0.0  0
 ELH  CONST_19  CAP  CAF  CAE  CAH    0.00   0.0  0
 ELH  CONST_20  CAP  CAR  CAQ  CAH    0.00   0.0  0
 ELH  CONST_21  CAI  CAR  CAQ  CAH  180.00   0.0  0
 ELH  CONST_22  CAO  CAP  CAR  CAI    0.00   0.0  0
 ELH  CONST_23  CAP  CAO  SAL  CAJ  180.00   0.0  0
 ELH  CONST_24  NAK  CAO  SAL  CAJ    0.00   0.0  0
 ELH  CONST_25  CAO  NAK  CAN  CAJ    0.00   0.0  0
 ELH  CONST_26  CAP  CAO  NAK  CAN  180.00   0.0  0
 ELH  CONST_27  SAL  CAO  NAK  CAN    0.00   0.0  0
 ELH  CONST_28  CAO  SAL  CAJ  CAN    0.00   0.0  0
 ELH  CONST_29  CAQ  CAR  CAP  CAO  180.00   0.0  0
 ELH  CONST_32  SAL  CAJ  CAN  NAK    0.00   0.0  0
 ELH  CONST_33  CAO  NAK  CAN  CAM  180.00   0.0  0
 ELH  CONST_34  SAL  CAJ  CAN  CAM  180.00   0.0  0
 ELH  CONST_35  H7   CAI  CAD  CAC  180.00   0.0  0
 ELH  CONST_36  H5   CAG  CAC  CAD  180.00   0.0  0
 ELH  CONST_37  H6   CAH  CAE  CAF  180.00   0.0  0
 ELH  CONST_38  H2   CAD  CAC  CAG  180.00   0.0  0
 ELH  CONST_39  H4   CAF  CAE  CAH  180.00   0.0  0
 ELH  CONST_40  H1   CAC  CAD  CAI  180.00   0.0  0
 ELH  CONST_41  H8   CAJ  SAL  CAO  180.00   0.0  0
 ELH  CONST_42  H3   CAE  CAF  CAP  180.00   0.0  0
 ELH  Var_01    OAB  CAM  CAN  CAJ   -0.06  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
 ELH  plan-1  CAJ  0.020
 ELH  plan-1  CAN  0.020
 ELH  plan-1  CAO  0.020
 ELH  plan-1  CAP  0.020
 ELH  plan-1  NAK  0.020
 ELH  plan-1  SAL  0.020
 ELH  plan-1  H8   0.020
 ELH  plan-1  CAM  0.020
 ELH  plan-2  CAC  0.020
 ELH  plan-2  CAD  0.020
 ELH  plan-2  CAE  0.020
 ELH  plan-2  CAF  0.020
 ELH  plan-2  CAG  0.020
 ELH  plan-2  CAH  0.020
 ELH  plan-2  CAI  0.020
 ELH  plan-2  CAO  0.020
 ELH  plan-2  CAP  0.020
 ELH  plan-2  CAQ  0.020
 ELH  plan-2  CAR  0.020
 ELH  plan-2  H1   0.020
 ELH  plan-2  H2   0.020
 ELH  plan-2  H3   0.020
 ELH  plan-2  H4   0.020
 ELH  plan-2  H5   0.020
 ELH  plan-2  H6   0.020
 ELH  plan-2  H7   0.020
 ELH  plan-3  CAN  0.020
 ELH  plan-3  OAA  0.020
 ELH  plan-3  OAB  0.020
 ELH  plan-3  CAM  0.020

