# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 15:42:27 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1sc2cc(Cl)ccc2n1)C(O)=O
#
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
 CZS  CZS  3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine  peptide  24  16  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_CZS
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
 CZS  N    N   NH2    0  -0.803  -2.8663   1.0431  -1.3479
 CZS  C3   C   CH1    0  -0.203  -3.2371  -0.0371  -0.4475
 CZS  C29  C   CH2    0  -0.599  -2.4286   0.0880   0.8440
 CZS  C30  C   CR5    0   0.136  -0.9637   0.1468   0.5940
 CZS  S    S   S2     0   0.277  -0.1765  -1.1591  -0.2751
 CZS  C36  C   CR56   0  -0.108   1.3331  -0.3338  -0.0941
 CZS  C35  C   CR16   0  -0.322   2.5893  -0.7206  -0.5280
 CZS  C34  C   CR6    0  -0.052   3.6431   0.1201  -0.2200
 CZS  CL   CL  CL     0  -0.080   5.2367  -0.3086  -0.7432
 CZS  C33  C   CR16   0  -0.242   3.4663   1.3030   0.5020
 CZS  C32  C   CR16   0  -0.292   2.2056   1.6702   0.9317
 CZS  C31  C   CR56   0   0.321   1.1239   0.8517   0.6271
 CZS  N5   N   N      0  -0.499  -0.1782   1.0818   0.9974
 CZS  C4   C   C      0   0.385  -4.7560  -0.1676  -0.1484
 CZS  O3   O   O      0  -0.586  -5.5210   0.4681  -0.8960
 CZS  H9   H   HNH2   0   0.333  -3.4927   1.0094  -2.1441
 CZS  H    H   HCH1   0   0.241  -2.9483  -0.9806  -0.9338
 CZS  H44  H   HCH2   0   0.287  -2.7067   1.0010   1.3768
 CZS  H45  H   HCH2   0   0.277  -2.6562  -0.7506   1.5040
 CZS  H48  H   HCR6   0   0.251   2.7451  -1.6363  -1.0815
 CZS  H47  H   HCR6   0   0.237   4.3189   1.9284   0.7279
 CZS  H46  H   HCR6   0   0.252   2.0582   2.5801   1.4975
 CZS  H2   H   HNH2   0   0.332  -3.0780   1.9266  -0.8945
 CZS  OXT  O   OC    -1  -0.541  -5.0709  -0.9206   0.7932

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
 CZS  N    C3   single    1.454  0.020  1.454
 CZS  C3   C29  single    1.529  0.020  1.529
 CZS  C3   C4   single    1.554  0.020  1.554
 CZS  C29  C30  single    1.487  0.020  1.487
 CZS  C30  S    aromatic  1.755  0.020  1.755
 CZS  C30  N5   aromatic  1.286  0.020  1.286
 CZS  S    C36  aromatic  1.730  0.020  1.730
 CZS  C36  C35  aromatic  1.384  0.020  1.384
 CZS  C36  C31  aromatic  1.403  0.020  1.403
 CZS  C35  C34  aromatic  1.383  0.020  1.383
 CZS  C34  CL   single    1.731  0.020  1.731
 CZS  C34  C33  aromatic  1.397  0.020  1.397
 CZS  C33  C32  aromatic  1.382  0.020  1.382
 CZS  C32  C31  aromatic  1.390  0.020  1.390
 CZS  C31  N5   aromatic  1.373  0.020  1.373
 CZS  C4   O3   deloc     1.244  0.020  1.244
 CZS  N    H9   single    0.890  0.020  1.040
 CZS  C3   H    single    0.970  0.020  1.090
 CZS  C29  H44  single    0.970  0.020  1.090
 CZS  C29  H45  single    0.970  0.020  1.090
 CZS  C35  H48  single    0.930  0.020  1.080
 CZS  C33  H47  single    0.930  0.020  1.080
 CZS  C32  H46  single    0.930  0.020  1.080
 CZS  N    H2   single    0.890  0.020  1.040
 CZS  C4   OXT  deloc     1.246  0.020  1.246

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
 CZS  H2   N    H9   104.53  3.000
 CZS  H2   N    C3   108.46  3.000
 CZS  H9   N    C3   107.70  3.000
 CZS  H    C3   C4   105.65  3.000
 CZS  H    C3   C29  107.74  3.000
 CZS  C4   C3   C29  111.18  3.000
 CZS  H    C3   N    107.25  3.000
 CZS  C4   C3   N    115.52  3.000
 CZS  C29  C3   N    109.11  3.000
 CZS  H45  C29  H44  107.10  3.000
 CZS  H45  C29  C30  109.73  3.000
 CZS  H44  C29  C30  107.43  3.000
 CZS  H45  C29  C3   109.74  3.000
 CZS  H44  C29  C3   110.21  3.000
 CZS  C30  C29  C3   112.47  3.000
 CZS  N5   C30  S    114.98  3.000
 CZS  N5   C30  C29  125.29  3.000
 CZS  S    C30  C29  119.71  3.000
 CZS  C36  S    C30   89.12  3.000
 CZS  C31  C36  C35  122.17  3.000
 CZS  C31  C36  S    109.07  3.000
 CZS  C35  C36  S    128.74  3.000
 CZS  H48  C35  C34  121.27  3.000
 CZS  H48  C35  C36  121.87  3.000
 CZS  C34  C35  C36  116.86  3.000
 CZS  C33  C34  CL   118.84  3.000
 CZS  C33  C34  C35  122.24  3.000
 CZS  CL   C34  C35  118.92  3.000
 CZS  H47  C33  C32  120.05  3.000
 CZS  H47  C33  C34  119.86  3.000
 CZS  C32  C33  C34  120.08  3.000
 CZS  H46  C32  C31  120.26  3.000
 CZS  H46  C32  C33  120.71  3.000
 CZS  C31  C32  C33  119.03  3.000
 CZS  N5   C31  C32  125.46  3.000
 CZS  N5   C31  C36  114.93  3.000
 CZS  C32  C31  C36  119.61  3.000
 CZS  C31  N5   C30  111.89  3.000
 CZS  OXT  C4   O3   127.40  3.000
 CZS  OXT  C4   C3   116.31  3.000
 CZS  O3   C4   C3   116.26  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
 CZS  CONST_01  C35  C36  S    C30  180.00   0.0  0
 CZS  CONST_02  C31  C36  S    C30    0.00   0.0  0
 CZS  CONST_03  C36  C31  N5   C30    0.00   0.0  0
 CZS  CONST_04  C32  C31  N5   C30  180.00   0.0  0
 CZS  CONST_05  C31  N5   C30  S      0.00   0.0  0
 CZS  CONST_06  C34  C35  C36  S    180.00   0.0  0
 CZS  CONST_07  C32  C31  C36  S    180.00   0.0  0
 CZS  CONST_08  N5   C31  C36  S      0.00   0.0  0
 CZS  CONST_09  N5   C30  S    C36    0.00   0.0  0
 CZS  CONST_10  C33  C34  C35  C36    0.00   0.0  0
 CZS  CONST_11  C33  C32  C31  C36    0.00   0.0  0
 CZS  CONST_12  C32  C31  C36  C35    0.00   0.0  0
 CZS  CONST_13  N5   C31  C36  C35  180.00   0.0  0
 CZS  CONST_14  C32  C33  C34  C35    0.00   0.0  0
 CZS  CONST_15  C31  C36  C35  C34    0.00   0.0  0
 CZS  CONST_16  C31  C32  C33  C34    0.00   0.0  0
 CZS  CONST_17  N5   C31  C32  C33  180.00   0.0  0
 CZS  CONST_18  C36  S    C30  C29  180.00   0.0  0
 CZS  CONST_19  C31  N5   C30  C29  180.00   0.0  0
 CZS  CONST_20  CL   C34  C35  C36  180.00   0.0  0
 CZS  CONST_21  C32  C33  C34  CL   180.00   0.0  0
 CZS  CONST_22  H48  C35  C36  S      0.00   0.0  0
 CZS  CONST_23  H46  C32  C31  C36  180.00   0.0  0
 CZS  CONST_24  H47  C33  C34  C35  180.00   0.0  0
 CZS  Var_01    S    C30  C29  C3   -57.49  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
 CZS  chir_01  C3  N  C29  C4  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
 CZS  plan-1  C29  0.020
 CZS  plan-1  C30  0.020
 CZS  plan-1  S    0.020
 CZS  plan-1  C36  0.020
 CZS  plan-1  C35  0.020
 CZS  plan-1  C34  0.020
 CZS  plan-1  CL   0.020
 CZS  plan-1  C33  0.020
 CZS  plan-1  C32  0.020
 CZS  plan-1  C31  0.020
 CZS  plan-1  N5   0.020
 CZS  plan-1  H48  0.020
 CZS  plan-1  H47  0.020
 CZS  plan-1  H46  0.020
 CZS  plan-2  C3   0.020
 CZS  plan-2  C4   0.020
 CZS  plan-2  O3   0.020
 CZS  plan-2  OXT  0.020

