# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 23:34:22 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@@H]1CCc2nc(C)sc2C1
#
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
 9VZ  9VZ  'ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate'  ligand  30  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9VZ
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
 9VZ  C15  C  CH2   0  -0.475  -0.3326  -0.4633  -0.3509
 9VZ  C01  C  CH3   0  -0.689  -4.9240  -1.9081   0.5011
 9VZ  C02  C  CH2   0  -0.181  -4.5084  -0.5741  -0.0691
 9VZ  O03  O  O2    0  -0.457  -3.1195  -0.3777   0.2420
 9VZ  C04  C  C     0   0.626  -2.5288   0.7267  -0.1894
 9VZ  O05  O  O     0  -0.445  -3.0974   1.5833  -0.8197
 9VZ  C06  C  CH1   0  -0.407  -1.0710   0.7657   0.2100
 9VZ  C07  C  CH2   0  -0.438  -0.3954   2.0634  -0.2244
 9VZ  C08  C  CH2   0  -0.513   1.0171   2.1657   0.3451
 9VZ  C09  C  CR5   0   0.334   1.7588   0.8832   0.1606
 9VZ  N10  N  N     0  -0.404   3.1195   0.8057   0.3066
 9VZ  C11  C  CR5   0   0.052   3.5570  -0.3933   0.1043
 9VZ  C12  C  CH3   0  -0.726   4.9860  -0.8032   0.1771
 9VZ  S13  S  S2    0   0.196   2.3097  -1.5354  -0.2830
 9VZ  C14  C  CR5   0  -0.265   1.1350  -0.2804  -0.1549
 9VZ  H30  H  HCH2  0   0.273  -0.6771  -1.3700   0.1485
 9VZ  H29  H  HCH2  0   0.264  -0.5564  -0.5887  -1.4153
 9VZ  H18  H  HCH3  0   0.236  -4.3599  -2.7281   0.0569
 9VZ  H17  H  HCH3  0   0.237  -4.7942  -1.9409   1.5828
 9VZ  H16  H  HCH3  0   0.240  -5.9796  -2.0735   0.2875
 9VZ  H20  H  HCH2  0   0.236  -4.6493  -0.5521  -1.1514
 9VZ  H19  H  HCH2  0   0.235  -5.0983   0.2363   0.3638
 9VZ  H21  H  HCH1  0   0.288  -1.0356   0.7005   1.3046
 9VZ  H22  H  HCH2  0   0.238  -0.3548   2.1070  -1.3162
 9VZ  H23  H  HCH2  0   0.252  -0.9791   2.9230   0.1056
 9VZ  H24  H  HCH2  0   0.256   1.5568   2.9811  -0.1414
 9VZ  H25  H  HCH2  0   0.249   0.9771   2.4186   1.4096
 9VZ  H28  H  HCH3  0   0.263   5.1357  -1.6033   0.9022
 9VZ  H27  H  HCH3  0   0.264   5.3447  -1.1635  -0.7875
 9VZ  H26  H  HCH3  0   0.263   5.5938   0.0495   0.4725

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
 9VZ  N10  C11  aromatic  1.292  0.020  1.292
 9VZ  N10  C09  aromatic  1.371  0.020  1.371
 9VZ  C12  C11  single    1.488  0.020  1.488
 9VZ  C08  C09  single    1.493  0.020  1.493
 9VZ  C08  C07  single    1.526  0.020  1.526
 9VZ  C11  S13  aromatic  1.735  0.020  1.735
 9VZ  C09  C14  aromatic  1.357  0.020  1.357
 9VZ  O05  C04  double    1.206  0.020  1.206
 9VZ  C07  C06  single    1.526  0.020  1.526
 9VZ  C14  S13  aromatic  1.724  0.020  1.724
 9VZ  C14  C15  single    1.492  0.020  1.492
 9VZ  C04  C06  single    1.512  0.020  1.512
 9VZ  C04  O03  single    1.325  0.020  1.325
 9VZ  C06  C15  single    1.540  0.020  1.540
 9VZ  C02  O03  single    1.437  0.020  1.437
 9VZ  C02  C01  single    1.509  0.020  1.509
 9VZ  C15  H30  single    0.970  0.020  1.090
 9VZ  C15  H29  single    0.970  0.020  1.090
 9VZ  C01  H18  single    0.970  0.020  1.090
 9VZ  C01  H17  single    0.970  0.020  1.090
 9VZ  C01  H16  single    0.970  0.020  1.090
 9VZ  C02  H20  single    0.970  0.020  1.090
 9VZ  C02  H19  single    0.970  0.020  1.090
 9VZ  C06  H21  single    0.970  0.020  1.090
 9VZ  C07  H22  single    0.970  0.020  1.090
 9VZ  C07  H23  single    0.970  0.020  1.090
 9VZ  C08  H24  single    0.970  0.020  1.090
 9VZ  C08  H25  single    0.970  0.020  1.090
 9VZ  C12  H28  single    0.970  0.020  1.090
 9VZ  C12  H27  single    0.970  0.020  1.090
 9VZ  C12  H26  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
 9VZ  H29  C15  H30  106.58  3.000
 9VZ  H29  C15  C14  110.05  3.000
 9VZ  H30  C15  C14  110.64  3.000
 9VZ  H29  C15  C06  110.34  3.000
 9VZ  H30  C15  C06  110.20  3.000
 9VZ  C14  C15  C06  109.03  3.000
 9VZ  H16  C01  H17  107.78  3.000
 9VZ  H16  C01  H18  107.90  3.000
 9VZ  H17  C01  H18  108.67  3.000
 9VZ  H16  C01  C02  109.08  3.000
 9VZ  H17  C01  C02  111.64  3.000
 9VZ  H18  C01  C02  111.63  3.000
 9VZ  H19  C02  H20  107.96  3.000
 9VZ  H19  C02  O03  109.57  3.000
 9VZ  H20  C02  O03  109.67  3.000
 9VZ  H19  C02  C01  110.95  3.000
 9VZ  H20  C02  C01  110.90  3.000
 9VZ  O03  C02  C01  107.77  3.000
 9VZ  C04  O03  C02  118.33  3.000
 9VZ  C06  C04  O05  125.05  3.000
 9VZ  C06  C04  O03  111.44  3.000
 9VZ  O05  C04  O03  123.51  3.000
 9VZ  H21  C06  C07  108.68  3.000
 9VZ  H21  C06  C04  107.04  3.000
 9VZ  C07  C06  C04  111.93  3.000
 9VZ  H21  C06  C15  107.49  3.000
 9VZ  C04  C06  C15  110.21  3.000
 9VZ  C07  C06  C15  111.27  3.000
 9VZ  H23  C07  H22  106.90  3.000
 9VZ  H23  C07  C08  109.25  3.000
 9VZ  H22  C07  C08  109.60  3.000
 9VZ  H23  C07  C06  110.32  3.000
 9VZ  H22  C07  C06  109.55  3.000
 9VZ  C08  C07  C06  111.13  3.000
 9VZ  H25  C08  H24  106.18  3.000
 9VZ  H25  C08  C09  109.68  3.000
 9VZ  H24  C08  C09  109.92  3.000
 9VZ  H25  C08  C07  110.15  3.000
 9VZ  H24  C08  C07  109.95  3.000
 9VZ  C09  C08  C07  110.85  3.000
 9VZ  C14  C09  N10  115.62  3.000
 9VZ  C14  C09  C08  122.46  3.000
 9VZ  N10  C09  C08  121.91  3.000
 9VZ  C11  N10  C09  111.83  3.000
 9VZ  S13  C11  C12  121.32  3.000
 9VZ  S13  C11  N10  113.72  3.000
 9VZ  C12  C11  N10  124.96  3.000
 9VZ  H26  C12  H27  108.39  3.000
 9VZ  H26  C12  H28  108.53  3.000
 9VZ  H27  C12  H28  107.50  3.000
 9VZ  H26  C12  C11  109.50  3.000
 9VZ  H27  C12  C11  111.32  3.000
 9VZ  H28  C12  C11  111.50  3.000
 9VZ  C14  S13  C11   89.66  3.000
 9VZ  S13  C14  C09  109.16  3.000
 9VZ  S13  C14  C15  124.84  3.000
 9VZ  C09  C14  C15  125.99  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
 9VZ  CONST_01  S13  C11  N10  C09     0.00   0.0  0
 9VZ  CONST_02  C11  S13  C14  C09     0.00   0.0  0
 9VZ  CONST_03  C14  S13  C11  N10     0.00   0.0  0
 9VZ  CONST_04  S13  C14  C09  N10     0.00   0.0  0
 9VZ  CONST_05  C14  C09  N10  C11     0.00   0.0  0
 9VZ  CONST_06  C12  C11  N10  C09   180.00   0.0  0
 9VZ  CONST_07  C14  S13  C11  C12   180.00   0.0  0
 9VZ  Var_01    C09  C08  C07  C06    46.17  30.0  1
 9VZ  Var_02    C09  C14  C15  C06   -14.59  30.0  1
 9VZ  Var_03    N10  C09  C08  C07   165.04  30.0  1
 9VZ  Var_04    H28  C12  C11  N10   122.83  30.0  2
 9VZ  Var_05    C06  C04  O03  C02  -179.33  30.0  1
 9VZ  Var_06    H18  C01  C02  O03   -61.54  30.0  3
 9VZ  Var_07    H20  C02  O03  C04    57.79  30.0  1

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
 9VZ  chir_01  C06  C07  C04  C15  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
 9VZ  plan-1  O03  0.020
 9VZ  plan-1  C04  0.020
 9VZ  plan-1  O05  0.020
 9VZ  plan-1  C06  0.020
 9VZ  plan-2  C15  0.020
 9VZ  plan-2  C08  0.020
 9VZ  plan-2  C09  0.020
 9VZ  plan-2  N10  0.020
 9VZ  plan-2  C11  0.020
 9VZ  plan-2  C12  0.020
 9VZ  plan-2  S13  0.020
 9VZ  plan-2  C14  0.020

