# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:25:58 2021
#   Inital geometry file: a 64 line input string
#   Ligand name: 4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1csc(NC[C@H]2CCCO2)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
 WHS  WHS  4-methyl-N-{[(2R)-oxolan-2-yl]methyl}-1,3-thiazol-2-amine  ligand  27  13  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WHS
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
 WHS  N1   N  N     0  -0.471  -7.5812  12.7114  -19.4060
 WHS  C4   C  CH2   0  -0.348  -4.6825  11.5972  -17.4485
 WHS  C5   C  CH1   0   0.070  -4.4650  10.0980  -17.3055
 WHS  C6   C  CH2   0  -0.509  -5.4974   9.3924  -16.4165
 WHS  C7   C  CH2   0  -0.486  -6.4482   8.7420  -17.4180
 WHS  C8   C  CH2   0  -0.155  -5.5190   8.4519  -18.5858
 WHS  N    N  NH1   0  -0.640  -6.0199  11.9703  -17.8414
 WHS  C    C  CH3   0  -0.726  -8.9928  13.4252  -21.3027
 WHS  O    O  O2    0  -0.501  -4.5565   9.4910  -18.5852
 WHS  C1   C  CR5   0   0.327  -7.7502  12.8004  -20.7646
 WHS  C2   C  CR15  0  -0.580  -6.7355  12.3048  -21.5123
 WHS  C3   C  CR5   0   0.306  -6.4476  12.1460  -19.1063
 WHS  S    S  S2    0   0.154  -5.5044  11.6465  -20.4859
 WHS  H5   H  HCH2  0   0.250  -3.9555  12.0078  -18.1578
 WHS  H6   H  HCH2  0   0.268  -4.4744  12.0718  -16.4886
 WHS  H7   H  HCH1  0   0.227  -3.4524   9.9576  -16.9070
 WHS  H9   H  HCH2  0   0.246  -5.0073   8.6304  -15.8074
 WHS  H8   H  HCH2  0   0.248  -5.9999  10.0779  -15.7335
 WHS  H11  H  HCH2  0   0.245  -6.9185   7.8378  -17.0317
 WHS  H10  H  HCH2  0   0.239  -7.2399   9.4321  -17.7121
 WHS  H13  H  HCH2  0   0.203  -5.0307   7.4771  -18.4603
 WHS  H12  H  HCH2  0   0.223  -6.0290   8.4499  -19.5514
 WHS  H4   H  HNH1  0   0.398  -6.6301  12.3482  -17.1349
 WHS  H2   H  HCH3  0   0.243  -9.8805  12.9002  -20.9461
 WHS  H1   H  HCH3  0   0.243  -9.0811  14.4635  -20.9783
 WHS  H    H  HCH3  0   0.242  -9.0033  13.4094  -22.3910
 WHS  H3   H  HCR5  0   0.284  -6.6482  12.2644  -22.5862

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
 WHS  C1  C    single    1.491  0.020  1.491
 WHS  C1  C2   aromatic  1.354  0.020  1.354
 WHS  C2  S    aromatic  1.733  0.020  1.733
 WHS  S   C3   aromatic  1.744  0.020  1.744
 WHS  N   C3   single    1.347  0.020  1.347
 WHS  C4  N    single    1.443  0.020  1.443
 WHS  C5  C4   single    1.522  0.020  1.522
 WHS  C5  C6   single    1.534  0.020  1.534
 WHS  C6  C7   single    1.526  0.020  1.526
 WHS  C7  C8   single    1.520  0.020  1.520
 WHS  C8  O    single    1.416  0.020  1.416
 WHS  O   C5   single    1.419  0.020  1.419
 WHS  C3  N1   aromatic  1.302  0.020  1.302
 WHS  N1  C1   aromatic  1.372  0.020  1.372
 WHS  C4  H5   single    0.970  0.020  1.090
 WHS  C4  H6   single    0.970  0.020  1.090
 WHS  C5  H7   single    0.970  0.020  1.090
 WHS  C6  H9   single    0.970  0.020  1.090
 WHS  C6  H8   single    0.970  0.020  1.090
 WHS  C7  H11  single    0.970  0.020  1.090
 WHS  C7  H10  single    0.970  0.020  1.090
 WHS  C8  H13  single    0.970  0.020  1.090
 WHS  C8  H12  single    0.970  0.020  1.090
 WHS  N   H4   single    0.860  0.020  1.020
 WHS  C   H2   single    0.970  0.020  1.090
 WHS  C   H1   single    0.970  0.020  1.090
 WHS  C   H    single    0.970  0.020  1.090
 WHS  C2  H3   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
 WHS  C3   N1  C1   111.31  3.000
 WHS  H6   C4  H5   106.26  3.000
 WHS  H6   C4  N    107.69  3.000
 WHS  H5   C4  N    109.98  3.000
 WHS  H6   C4  C5   108.59  3.000
 WHS  H5   C4  C5   109.59  3.000
 WHS  N    C4  C5   114.38  3.000
 WHS  H7   C5  O    109.40  3.000
 WHS  H7   C5  C6   110.59  3.000
 WHS  O    C5  C6   106.40  3.000
 WHS  H7   C5  C4   106.98  3.000
 WHS  O    C5  C4   109.11  3.000
 WHS  C6   C5  C4   114.29  3.000
 WHS  H8   C6  H9   107.23  3.000
 WHS  H8   C6  C7   113.06  3.000
 WHS  H9   C6  C7   110.38  3.000
 WHS  H8   C6  C5   112.58  3.000
 WHS  H9   C6  C5   110.02  3.000
 WHS  C7   C6  C5   103.59  3.000
 WHS  H10  C7  H11  107.90  3.000
 WHS  H10  C7  C8   110.93  3.000
 WHS  H11  C7  C8   112.19  3.000
 WHS  H10  C7  C6   111.07  3.000
 WHS  H11  C7  C6   112.94  3.000
 WHS  C8   C7  C6   101.80  3.000
 WHS  H12  C8  H13  107.90  3.000
 WHS  H12  C8  O    108.61  3.000
 WHS  H13  C8  O    110.44  3.000
 WHS  H12  C8  C7   113.21  3.000
 WHS  H13  C8  C7   110.71  3.000
 WHS  O    C8  C7   105.96  3.000
 WHS  H4   N   C3   114.68  3.000
 WHS  H4   N   C4   117.87  3.000
 WHS  C3   N   C4   125.72  3.000
 WHS  H    C   H1   108.07  3.000
 WHS  H    C   H2   108.17  3.000
 WHS  H1   C   H2   107.14  3.000
 WHS  H    C   C1   111.27  3.000
 WHS  H1   C   C1   111.02  3.000
 WHS  H2   C   C1   111.00  3.000
 WHS  C8   O   C5   110.97  3.000
 WHS  C2   C1  C    125.34  3.000
 WHS  C2   C1  N1   115.51  3.000
 WHS  C    C1  N1   119.15  3.000
 WHS  H3   C2  S    121.21  3.000
 WHS  H3   C2  C1   128.63  3.000
 WHS  S    C2  C1   110.14  3.000
 WHS  S    C3  N    122.26  3.000
 WHS  N    C3  N1   123.33  3.000
 WHS  S    C3  N1   114.40  3.000
 WHS  C3   S   C2    88.60  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
 WHS  CONST_01  C2  S   C3  N1    0.00   0.0  0
 WHS  CONST_02  S   C2  C1  N1    0.00   0.0  0
 WHS  CONST_03  C3  S   C2  C1    0.00   0.0  0
 WHS  CONST_04  S   C3  N1  C1    0.00   0.0  0
 WHS  CONST_05  C3  N1  C1  C2    0.00   0.0  0
 WHS  CONST_06  C2  S   C3  N   180.00   0.0  0
 WHS  CONST_07  C1  N1  C3  N   180.00   0.0  0
 WHS  CONST_08  S   C2  C1  C   180.00   0.0  0
 WHS  CONST_09  C3  N1  C1  C   180.00   0.0  0
 WHS  CONST_10  H3  C2  C1  N1  180.00   0.0  0
 WHS  CONST_11  C4  N   C3  N1  180.00   0.0  0
 WHS  CONST_12  S   C3  N   C4    0.00   0.0  0
 WHS  CONST_13  H4  N   C3  N1    0.00   0.0  0
 WHS  Var_01    C8  C7  C6  C5   30.87  30.0  1
 WHS  Var_02    C7  C8  O   C5   21.85  30.0  1
 WHS  Var_03    O   C8  C7  C6  -32.65  30.0  1
 WHS  Var_04    C3  N   C4  C5  -91.64  30.0  3
 WHS  Var_05    H2  C   C1  N1  -58.24  30.0  2

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
 WHS  chir_01  C5  C4  C6  O  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
 WHS  plan-1  N1  0.020
 WHS  plan-1  N   0.020
 WHS  plan-1  C   0.020
 WHS  plan-1  C1  0.020
 WHS  plan-1  C2  0.020
 WHS  plan-1  C3  0.020
 WHS  plan-1  S   0.020
 WHS  plan-1  H3  0.020
 WHS  plan-2  C4  0.020
 WHS  plan-2  N   0.020
 WHS  plan-2  C3  0.020
 WHS  plan-2  H4  0.020

