# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:17:57 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  25  16  .  2022-09-22  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.778  -2.8622   1.1067  -1.3931
 CZS  C3   C   CH1   0  -0.158  -3.2108  -0.0032  -0.5494
 CZS  C29  C   CH2   0  -0.570  -2.4375   0.0963   0.7754
 CZS  C30  C   CR5   0   0.162  -0.9672   0.1527   0.5438
 CZS  S    S   S2    0   0.113  -0.1828  -1.1483  -0.3315
 CZS  C36  C   CR56  0  -0.278   1.3288  -0.3479  -0.1002
 CZS  C35  C   CR16  0  -0.227   2.6004  -0.7602  -0.5124
 CZS  C34  C   CR6   0  -0.061   3.6514   0.0721  -0.1804
 CZS  CL   CL  CL    0  -0.116   5.2567  -0.3696  -0.6600
 CZS  C33  C   CR16  0  -0.169   3.4690   1.2615   0.5337
 CZS  C32  C   CR16  0  -0.356   2.2063   1.6446   0.9359
 CZS  C31  C   CR56  0   0.374   1.1190   0.8337   0.6222
 CZS  N5   N   N     0  -0.300  -0.1866   1.0800   0.9675
 CZS  C4   C   C     0   0.494  -4.7042  -0.1382  -0.2702
 CZS  O3   O   O     0  -0.331  -5.5316   0.6735  -0.5935
 CZS  H9   H   HNH2  0   0.367  -3.3191   1.0307  -2.2922
 CZS  H    H   HCH1  0   0.250  -2.9108  -0.9278  -1.0559
 CZS  H44  H   HCH2  0   0.260  -2.7274   1.0010   1.3132
 CZS  H45  H   HCH2  0   0.302  -2.6660  -0.7555   1.4190
 CZS  H48  H   HCR6  0   0.286   2.7520  -1.6759  -1.0661
 CZS  H47  H   HCR6  0   0.286   4.3235   1.8799   0.7718
 CZS  H46  H   HCR6  0   0.259   2.0593   2.5585   1.4958
 CZS  H2   H   HNH2  0   0.352  -3.1748   1.9782  -0.9828
 CZS  OXT  O   OH1   0  -0.630  -4.9864  -1.2636   0.3730
 CZS  HXT  H   HOH1  0   0.469  -5.9382  -1.3258   0.5426

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    1.437  0.020  1.437
 CZS  C3   C29  single    1.537  0.020  1.537
 CZS  C3   C4   single    1.525  0.020  1.525
 CZS  C29  C30  single    1.490  0.020  1.490
 CZS  C30  S    aromatic  1.753  0.020  1.753
 CZS  C30  N5   aromatic  1.284  0.020  1.284
 CZS  S    C36  aromatic  1.726  0.020  1.726
 CZS  C36  C35  aromatic  1.399  0.020  1.399
 CZS  C36  C31  aromatic  1.401  0.020  1.401
 CZS  C35  C34  aromatic  1.381  0.020  1.381
 CZS  C34  CL   single    1.733  0.020  1.733
 CZS  C34  C33  aromatic  1.399  0.020  1.399
 CZS  C33  C32  aromatic  1.379  0.020  1.379
 CZS  C32  C31  aromatic  1.392  0.020  1.392
 CZS  C31  N5   aromatic  1.373  0.020  1.373
 CZS  C4   O3   double    1.203  0.020  1.203
 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  single    1.327  0.020  1.327
 CZS  OXT  HXT  single    0.850  0.020  0.980

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   106.59  3.000
 CZS  H2   N    C3   110.60  3.000
 CZS  H9   N    C3   110.75  3.000
 CZS  H    C3   C4   106.13  3.000
 CZS  H    C3   C29  108.37  3.000
 CZS  C4   C3   C29  109.91  3.000
 CZS  H    C3   N    108.29  3.000
 CZS  C4   C3   N    114.41  3.000
 CZS  C29  C3   N    109.51  3.000
 CZS  H45  C29  H44  107.49  3.000
 CZS  H45  C29  C30  109.13  3.000
 CZS  H44  C29  C30  107.90  3.000
 CZS  H45  C29  C3   110.63  3.000
 CZS  H44  C29  C3   110.16  3.000
 CZS  C30  C29  C3   111.41  3.000
 CZS  N5   C30  S    115.39  3.000
 CZS  N5   C30  C29  125.17  3.000
 CZS  S    C30  C29  119.42  3.000
 CZS  C36  S    C30   88.90  3.000
 CZS  C31  C36  C35  122.46  3.000
 CZS  C31  C36  S    109.22  3.000
 CZS  C35  C36  S    128.31  3.000
 CZS  H48  C35  C34  121.80  3.000
 CZS  H48  C35  C36  121.89  3.000
 CZS  C34  C35  C36  116.31  3.000
 CZS  C33  C34  CL   118.60  3.000
 CZS  C33  C34  C35  122.39  3.000
 CZS  CL   C34  C35  119.00  3.000
 CZS  H47  C33  C32  120.02  3.000
 CZS  H47  C33  C34  119.70  3.000
 CZS  C32  C33  C34  120.28  3.000
 CZS  H46  C32  C31  120.17  3.000
 CZS  H46  C32  C33  120.65  3.000
 CZS  C31  C32  C33  119.17  3.000
 CZS  N5   C31  C32  125.56  3.000
 CZS  N5   C31  C36  115.06  3.000
 CZS  C32  C31  C36  119.38  3.000
 CZS  C31  N5   C30  111.44  3.000
 CZS  OXT  C4   O3   123.80  3.000
 CZS  OXT  C4   C3   111.84  3.000
 CZS  O3   C4   C3   124.36  3.000
 CZS  HXT  OXT  C4   110.39  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  CONST_25  HXT  OXT  C4   C3   180.00   0.0  0
 CZS  Var_01    S    C30  C29  C3   -57.77  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
 CZS  plan-2  HXT  0.020

