# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:33:47 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1csc(Cc2ccccn2)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
 R97  R97  2-[(4-methyl-1,3-thiazol-2-yl)methyl]pyridine  ligand  23  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R97
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
 R97  C4   C  CH2   0  -0.581  20.0647  -2.8845  57.7727
 R97  C5   C  CR6   0   0.239  20.4088  -2.2083  59.0796
 R97  C6   C  CR16  0  -0.306  19.9597  -0.9196  59.3594
 R97  N1   N  N     0  -0.423  21.1348  -2.9093  59.9423
 R97  C7   C  CR16  0  -0.150  20.2833  -0.3488  60.5778
 R97  C8   C  CR16  0  -0.326  21.0441  -1.0802  61.4796
 R97  C9   C  CR16  0  -0.078  21.4408  -2.3549  61.1114
 R97  C1   C  CR5   0   0.307  19.9863  -0.5879  54.9378
 R97  N    N  N     0  -0.390  19.4439  -1.3247  55.9586
 R97  C3   C  CR5   0   0.044  20.3375  -2.0184  56.5874
 R97  S    S  S2    0   0.230  21.9375  -1.8185  55.9725
 R97  C2   C  CR15  0  -0.544  21.3317  -0.7329  54.7944
 R97  H1   H  HCH2  0   0.295  19.0040  -3.1453  57.7614
 R97  H2   H  HCH2  0   0.283  20.6282  -3.8156  57.7075
 R97  H3   H  HCR6  0   0.268  19.3638  -0.3790  58.6356
 R97  H4   H  HCR6  0   0.275  19.9460   0.6501  60.8211
 R97  H5   H  HCR6  0   0.271  21.3238  -0.6764  62.4427
 R97  H6   H  HCR6  0   0.264  22.0350  -2.9592  61.7878
 R97  H7   H  HCH3  0   0.249  18.0675   0.0195  54.2206
 R97  H8   H  HCH3  0   0.252  19.2062   1.3445  54.4260
 R97  H9   H  HCH3  0   0.250  19.3749   0.2539  53.0584
 R97  H10  H  HCR5  0   0.300  21.9774  -0.2687  54.0654
 R97  C    C  CH3   0  -0.730  19.1131   0.3029  54.1144

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
 R97  C   C1   single    1.495  0.020  1.495
 R97  C2  C1   aromatic  1.361  0.020  1.361
 R97  C2  S    aromatic  1.713  0.020  1.713
 R97  C1  N    aromatic  1.371  0.020  1.371
 R97  S   C3   aromatic  1.726  0.020  1.726
 R97  N   C3   aromatic  1.294  0.020  1.294
 R97  C3  C4   single    1.493  0.020  1.493
 R97  C4  C5   single    1.511  0.020  1.511
 R97  C5  C6   aromatic  1.393  0.020  1.393
 R97  C5  N1   aromatic  1.328  0.020  1.328
 R97  C6  C7   aromatic  1.384  0.020  1.384
 R97  N1  C9   aromatic  1.330  0.020  1.330
 R97  C7  C8   aromatic  1.388  0.020  1.388
 R97  C9  C8   aromatic  1.385  0.020  1.385
 R97  C4  H1   single    0.970  0.020  1.090
 R97  C4  H2   single    0.970  0.020  1.090
 R97  C6  H3   single    0.930  0.020  1.080
 R97  C7  H4   single    0.930  0.020  1.080
 R97  C8  H5   single    0.930  0.020  1.080
 R97  C9  H6   single    0.930  0.020  1.080
 R97  C   H7   single    0.970  0.020  1.090
 R97  C   H8   single    0.970  0.020  1.090
 R97  C   H9   single    0.970  0.020  1.090
 R97  C2  H10  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
 R97  H2   C4  H1  107.30  3.000
 R97  H2   C4  C3  110.70  3.000
 R97  H1   C4  C3  107.92  3.000
 R97  H2   C4  C5  108.43  3.000
 R97  H1   C4  C5  109.68  3.000
 R97  C3   C4  C5  112.67  3.000
 R97  N1   C5  C6  122.29  3.000
 R97  N1   C5  C4  116.76  3.000
 R97  C6   C5  C4  120.94  3.000
 R97  H3   C6  C7  120.77  3.000
 R97  H3   C6  C5  120.35  3.000
 R97  C7   C6  C5  118.88  3.000
 R97  C9   N1  C5  118.49  3.000
 R97  H4   C7  C8  120.75  3.000
 R97  H4   C7  C6  120.38  3.000
 R97  C8   C7  C6  118.87  3.000
 R97  H5   C8  C9  120.43  3.000
 R97  H5   C8  C7  121.58  3.000
 R97  C9   C8  C7  117.99  3.000
 R97  H6   C9  C8  120.27  3.000
 R97  H6   C9  N1  116.24  3.000
 R97  C8   C9  N1  123.48  3.000
 R97  C2   C1  N   114.35  3.000
 R97  N    C1  C   119.96  3.000
 R97  C2   C1  C   125.67  3.000
 R97  C3   N   C1  112.13  3.000
 R97  S    C3  N   113.89  3.000
 R97  N    C3  C4  124.78  3.000
 R97  S    C3  C4  121.29  3.000
 R97  C2   S   C3   89.46  3.000
 R97  H10  C2  S   121.72  3.000
 R97  H10  C2  C1  128.10  3.000
 R97  S    C2  C1  110.17  3.000
 R97  H9   C   H8  107.42  3.000
 R97  H9   C   H7  108.29  3.000
 R97  H8   C   H7  107.62  3.000
 R97  H9   C   C1  111.52  3.000
 R97  H8   C   C1  111.21  3.000
 R97  H7   C   C1  110.63  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
 R97  CONST_01  C8   C7  C6  C5    0.00   0.0  0
 R97  CONST_02  C8   C9  N1  C5    0.00   0.0  0
 R97  CONST_03  C9   N1  C5  C6    0.00   0.0  0
 R97  CONST_04  C9   C8  C7  C6    0.00   0.0  0
 R97  CONST_05  C7   C6  C5  N1    0.00   0.0  0
 R97  CONST_06  C7   C8  C9  N1    0.00   0.0  0
 R97  CONST_07  C3   S   C2  C1    0.00   0.0  0
 R97  CONST_08  S    C3  N   C1    0.00   0.0  0
 R97  CONST_09  S    C2  C1  N     0.00   0.0  0
 R97  CONST_10  C2   S   C3  N     0.00   0.0  0
 R97  CONST_11  C2   C1  N   C3    0.00   0.0  0
 R97  CONST_12  C2   S   C3  C4  180.00   0.0  0
 R97  CONST_13  C1   N   C3  C4  180.00   0.0  0
 R97  CONST_14  C7   C6  C5  C4  180.00   0.0  0
 R97  CONST_15  C9   N1  C5  C4  180.00   0.0  0
 R97  CONST_16  S    C2  C1  C   180.00   0.0  0
 R97  CONST_17  C3   N   C1  C   180.00   0.0  0
 R97  CONST_18  H4   C7  C6  C5  180.00   0.0  0
 R97  CONST_19  H6   C9  N1  C5  180.00   0.0  0
 R97  CONST_20  H5   C8  C7  C6  180.00   0.0  0
 R97  CONST_21  H3   C6  C5  N1  180.00   0.0  0
 R97  CONST_22  H10  C2  C1  N   180.00   0.0  0
 R97  Var_01    S    C3  C4  C5   78.67  30.0  2
 R97  Var_02    C3   C4  C5  C6   49.27  30.0  2
 R97  Var_03    H7   C   C1  N   -18.58  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
 R97  plan-1  C4   0.020
 R97  plan-1  C1   0.020
 R97  plan-1  N    0.020
 R97  plan-1  C3   0.020
 R97  plan-1  S    0.020
 R97  plan-1  C2   0.020
 R97  plan-1  H10  0.020
 R97  plan-1  C    0.020
 R97  plan-2  C4   0.020
 R97  plan-2  C5   0.020
 R97  plan-2  C6   0.020
 R97  plan-2  N1   0.020
 R97  plan-2  C7   0.020
 R97  plan-2  C8   0.020
 R97  plan-2  C9   0.020
 R97  plan-2  H3   0.020
 R97  plan-2  H4   0.020
 R97  plan-2  H5   0.020
 R97  plan-2  H6   0.020

