# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:12:04 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 5-chloro-4-methyl-1,3-benzothiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(Cl)ccc2sc(N)nc12
#
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
 IV2  IV2  5-chloro-4-methyl-1,3-benzothiazol-2-amine  ligand  19  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_IV2
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
 IV2  C1    C   CR6   0   0.098   0.9748  -0.7666   0.0247
 IV2  C2    C   CH3   0  -0.722   1.3773  -2.2083   0.0292
 IV2  C3    C   CR6   0  -0.123   1.9002   0.2706   0.0539
 IV2  C4    C   CR16  0  -0.235   1.5488   1.6173   0.0520
 IV2  C5    C   CR16  0  -0.312   0.2122   1.9786   0.0214
 IV2  C6    C   CR56  0  -0.233  -0.7312   0.9679  -0.0065
 IV2  C7    C   CR5   0   0.296  -2.5592  -0.6520  -0.0540
 IV2  C8    C   CR56  0   0.338  -0.3756  -0.3918  -0.0052
 IV2  N1    N   N     0  -0.466  -1.4246  -1.2749  -0.0327
 IV2  N3    N   NH2   0  -0.823  -3.7525  -1.2468  -0.0884
 IV2  S     S   S2    0   0.171  -2.4650   1.1085  -0.0440
 IV2  CL    CL  CL    0  -0.130   3.5934  -0.1221   0.0971
 IV2  H21C  H   HCH3  0   0.250   1.9071  -2.4694   0.9469
 IV2  H22C  H   HCH3  0   0.256   0.5057  -2.8520  -0.0498
 IV2  H23C  H   HCH3  0   0.249   2.0450  -2.4373  -0.8023
 IV2  H4    H   HCR6  0   0.277   2.3157   2.3786   0.0757
 IV2  H5    H   HCR6  0   0.276  -0.0722   3.0221   0.0217
 IV2  H31N  H   HNH2  0   0.414  -3.8043  -2.2512  -0.0647
 IV2  H32N  H   HNH2  0   0.419  -4.6142  -0.7314  -0.0656

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
 IV2  C1  C2    single    1.497  0.020  1.497
 IV2  C1  C3    aromatic  1.390  0.020  1.390
 IV2  C1  C8    aromatic  1.402  0.020  1.402
 IV2  C3  C4    aromatic  1.392  0.020  1.392
 IV2  C3  CL    single    1.739  0.020  1.739
 IV2  C4  C5    aromatic  1.385  0.020  1.385
 IV2  C5  C6    aromatic  1.383  0.020  1.383
 IV2  C6  C8    aromatic  1.405  0.020  1.405
 IV2  C6  S     aromatic  1.740  0.020  1.740
 IV2  C7  N1    aromatic  1.295  0.020  1.295
 IV2  C7  N3    single    1.334  0.020  1.334
 IV2  C7  S     aromatic  1.763  0.020  1.763
 IV2  C8  N1    aromatic  1.371  0.020  1.371
 IV2  C2  H21C  single    0.970  0.020  1.090
 IV2  C2  H22C  single    0.970  0.020  1.090
 IV2  C2  H23C  single    0.970  0.020  1.090
 IV2  C4  H4    single    0.930  0.020  1.080
 IV2  C5  H5    single    0.930  0.020  1.080
 IV2  N3  H31N  single    0.860  0.020  1.020
 IV2  N3  H32N  single    0.860  0.020  1.020

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
 IV2  C8    C1  C3    116.24  3.000
 IV2  C8    C1  C2    121.11  3.000
 IV2  C3    C1  C2    122.65  3.000
 IV2  H23C  C2  H22C  108.14  3.000
 IV2  H23C  C2  H21C  107.08  3.000
 IV2  H22C  C2  H21C  107.99  3.000
 IV2  H23C  C2  C1    111.38  3.000
 IV2  H22C  C2  C1    110.77  3.000
 IV2  H21C  C2  C1    111.32  3.000
 IV2  CL    C3  C4    117.67  3.000
 IV2  CL    C3  C1    118.70  3.000
 IV2  C4    C3  C1    123.63  3.000
 IV2  H4    C4  C5    120.10  3.000
 IV2  H4    C4  C3    120.15  3.000
 IV2  C5    C4  C3    119.74  3.000
 IV2  H5    C5  C6    121.72  3.000
 IV2  H5    C5  C4    120.36  3.000
 IV2  C6    C5  C4    117.92  3.000
 IV2  S     C6  C8    109.29  3.000
 IV2  S     C6  C5    128.40  3.000
 IV2  C8    C6  C5    122.31  3.000
 IV2  S     C7  N3    119.55  3.000
 IV2  S     C7  N1    115.70  3.000
 IV2  N3    C7  N1    124.75  3.000
 IV2  N1    C8  C6    115.43  3.000
 IV2  N1    C8  C1    124.41  3.000
 IV2  C6    C8  C1    120.16  3.000
 IV2  C8    N1  C7    111.15  3.000
 IV2  H32N  N3  H31N  117.88  3.000
 IV2  H32N  N3  C7    122.56  3.000
 IV2  H31N  N3  C7    119.39  3.000
 IV2  C7    S   C6     88.43  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
 IV2  CONST_01  C5    C4  C3  C1    0.00   0.0  0
 IV2  CONST_02  C5    C6  C8  C1    0.00   0.0  0
 IV2  CONST_03  S     C6  C8  C1  180.00   0.0  0
 IV2  CONST_04  C7    N1  C8  C1  180.00   0.0  0
 IV2  CONST_05  C6    C8  C1  C3    0.00   0.0  0
 IV2  CONST_06  N1    C8  C1  C3  180.00   0.0  0
 IV2  CONST_07  C6    C5  C4  C3    0.00   0.0  0
 IV2  CONST_08  C8    C1  C3  C4    0.00   0.0  0
 IV2  CONST_09  C8    C6  C5  C4    0.00   0.0  0
 IV2  CONST_10  S     C6  C5  C4  180.00   0.0  0
 IV2  CONST_11  N1    C8  C6  C5  180.00   0.0  0
 IV2  CONST_12  C7    S   C6  C5  180.00   0.0  0
 IV2  CONST_13  C7    N1  C8  C6    0.00   0.0  0
 IV2  CONST_14  N1    C7  S   C6    0.00   0.0  0
 IV2  CONST_15  C8    C6  S   C7    0.00   0.0  0
 IV2  CONST_16  S     C7  N1  C8    0.00   0.0  0
 IV2  CONST_17  S     C6  C8  N1    0.00   0.0  0
 IV2  CONST_18  C4    C3  C1  C2  180.00   0.0  0
 IV2  CONST_19  C6    C8  C1  C2  180.00   0.0  0
 IV2  CONST_20  N1    C8  C1  C2    0.00   0.0  0
 IV2  CONST_21  CL    C3  C4  C5  180.00   0.0  0
 IV2  CONST_22  N3    C7  S   C6  180.00   0.0  0
 IV2  CONST_23  CL    C3  C1  C8  180.00   0.0  0
 IV2  CONST_24  N3    C7  N1  C8  180.00   0.0  0
 IV2  CONST_25  H4    C4  C3  C1  180.00   0.0  0
 IV2  CONST_26  H5    C5  C4  C3  180.00   0.0  0
 IV2  CONST_27  H31N  N3  C7  N1    0.00   0.0  0
 IV2  CONST_28  H32N  N3  C7  N1  180.00   0.0  0
 IV2  Var_01    H21C  C2  C1  C3   62.82  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
 IV2  plan-1  C1    0.020
 IV2  plan-1  C2    0.020
 IV2  plan-1  C3    0.020
 IV2  plan-1  C4    0.020
 IV2  plan-1  C5    0.020
 IV2  plan-1  C6    0.020
 IV2  plan-1  C7    0.020
 IV2  plan-1  C8    0.020
 IV2  plan-1  N1    0.020
 IV2  plan-1  N3    0.020
 IV2  plan-1  S     0.020
 IV2  plan-1  CL    0.020
 IV2  plan-1  H4    0.020
 IV2  plan-1  H5    0.020
 IV2  plan-2  C7    0.020
 IV2  plan-2  N3    0.020
 IV2  plan-2  H31N  0.020
 IV2  plan-2  H32N  0.020

