# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 08:49:33 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@H](C=O)[C@@H]1NC(=C(C)CS1)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
 CFU  CFU  '(2R)-2-[(1R)-1-(acetylamino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid'  ligand  30  17  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CFU
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
 CFU  O4A  O  O      0  -0.604  -2.7032   2.4636  -0.7131
 CFU  C4'  C  C      0   0.384  -3.1846   1.4084  -0.2466
 CFU  O4B  O  OC    -1  -0.575  -4.3554   1.2275   0.1223
 CFU  C4   C  C      0   0.112  -2.1878   0.2518  -0.1156
 CFU  C3   C  C      0   0.015  -2.5175  -1.0528  -0.0834
 CFU  C3'  C  CH3    0  -0.701  -3.9072  -1.6094  -0.2263
 CFU  C2   C  CH2    0  -0.611  -1.4996  -2.1518   0.0739
 CFU  S1   S  S2     0  -0.017   0.0883  -1.6125   0.7504
 CFU  N5   N  NH1    0  -0.654  -0.8820   0.7314  -0.0218
 CFU  C6   C  CH1    0  -0.216   0.2146  -0.1310  -0.3079
 CFU  C7   C  CH1    0  -0.211   1.5383   0.5780  -0.0108
 CFU  C8   C  C1     0   0.186   1.6365   0.9267   1.4643
 CFU  O9   O  O      0  -0.361   2.5752   0.6350   2.1563
 CFU  N10  N  NH1    0  -0.628   2.6453  -0.2090  -0.4660
 CFU  C11  C  C      0   0.531   3.8545   0.3289  -0.7234
 CFU  O12  O  O      0  -0.499   4.0593   1.5323  -0.6706
 CFU  C13  C  CH3    0  -0.779   4.9332  -0.6548  -1.0947
 CFU  H3   H  HCH3   0   0.217  -3.8669  -2.5474  -0.7874
 CFU  H4   H  HCH3   0   0.224  -4.3483  -1.8504   0.7455
 CFU  H5   H  HCH2   0   0.284  -1.8747  -2.9061   0.7710
 CFU  H6   H  HCH2   0   0.280  -1.3301  -2.6704  -0.8744
 CFU  H7   H  HNH1   0   0.374  -0.8224   1.6502  -0.4459
 CFU  H9   H  HCH1   0   0.290   0.2277  -0.4790  -1.3500
 CFU  H10  H  HCH1   0   0.312   1.5194   1.5294  -0.5574
 CFU  H11  H  H      0   0.214   0.7767   1.4930   1.8561
 CFU  H12  H  HNH1   0   0.403   2.5495  -1.2130  -0.4493
 CFU  H13  H  HCH3   0   0.251   4.5742  -1.6767  -1.1997
 CFU  H14  H  HCH3   0   0.267   5.3962  -0.3505  -2.0326
 CFU  H15  H  HCH3   0   0.270   5.7093  -0.6410  -0.3292
 CFU  H2   H  HCH3   0   0.243  -4.5880  -0.9388  -0.7379

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
 CFU  C2   C3   single  1.506  0.020  1.506
 CFU  C2   S1   single  1.808  0.020  1.808
 CFU  O4A  C4'  deloc   1.250  0.020  1.250
 CFU  C3   C3'  single  1.504  0.020  1.504
 CFU  C3   C4   double  1.346  0.020  1.346
 CFU  S1   C6   single  1.825  0.020  1.825
 CFU  C6   N5   single  1.424  0.020  1.424
 CFU  C6   C7   single  1.531  0.020  1.531
 CFU  C4   C4'  single  1.533  0.020  1.533
 CFU  C4   N5   single  1.394  0.020  1.394
 CFU  C4'  O4B  deloc   1.241  0.020  1.241
 CFU  C7   C8   single  1.519  0.020  1.519
 CFU  C7   N10  single  1.432  0.020  1.432
 CFU  C8   O9   double  1.202  0.020  1.202
 CFU  N10  C11  single  1.348  0.020  1.348
 CFU  O12  C11  double  1.222  0.020  1.222
 CFU  C11  C13  single  1.506  0.020  1.506
 CFU  C3'  H3   single  0.970  0.020  1.090
 CFU  C3'  H4   single  0.970  0.020  1.090
 CFU  C2   H5   single  0.970  0.020  1.090
 CFU  C2   H6   single  0.970  0.020  1.090
 CFU  N5   H7   single  0.890  0.020  1.040
 CFU  C6   H9   single  0.970  0.020  1.090
 CFU  C7   H10  single  0.970  0.020  1.090
 CFU  C8   H11  single  0.930  0.020  1.080
 CFU  N10  H12  single  0.860  0.020  1.020
 CFU  C13  H13  single  0.970  0.020  1.090
 CFU  C13  H14  single  0.970  0.020  1.090
 CFU  C13  H15  single  0.970  0.020  1.090
 CFU  C3'  H2   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
 CFU  C4   C4'  O4B  118.57  3.000
 CFU  O4B  C4'  O4A  126.68  3.000
 CFU  C4   C4'  O4A  114.74  3.000
 CFU  N5   C4   C3   124.14  3.000
 CFU  N5   C4   C4'  110.81  3.000
 CFU  C3   C4   C4'  125.05  3.000
 CFU  C2   C3   C3'  111.37  3.000
 CFU  C3'  C3   C4   125.65  3.000
 CFU  C2   C3   C4   122.97  3.000
 CFU  H2   C3'  H4   107.59  3.000
 CFU  H2   C3'  H3   108.15  3.000
 CFU  H4   C3'  H3   106.36  3.000
 CFU  H2   C3'  C3   113.34  3.000
 CFU  H4   C3'  C3   111.70  3.000
 CFU  H3   C3'  C3   109.40  3.000
 CFU  H6   C2   H5   106.18  3.000
 CFU  H6   C2   S1   109.24  3.000
 CFU  H5   C2   S1   105.57  3.000
 CFU  H6   C2   C3   111.10  3.000
 CFU  H5   C2   C3   109.77  3.000
 CFU  S1   C2   C3   114.52  3.000
 CFU  C6   S1   C2    94.93  3.000
 CFU  H7   N5   C6   114.80  3.000
 CFU  H7   N5   C4   109.79  3.000
 CFU  C6   N5   C4   119.96  3.000
 CFU  H9   C6   C7   108.69  3.000
 CFU  H9   C6   N5   113.05  3.000
 CFU  C7   C6   N5   110.27  3.000
 CFU  H9   C6   S1   107.08  3.000
 CFU  C7   C6   S1   108.86  3.000
 CFU  N5   C6   S1   108.77  3.000
 CFU  H10  C7   N10  109.35  3.000
 CFU  H10  C7   C8   106.61  3.000
 CFU  N10  C7   C8   112.63  3.000
 CFU  H10  C7   C6   106.86  3.000
 CFU  N10  C7   C6   110.61  3.000
 CFU  C8   C7   C6   110.53  3.000
 CFU  H11  C8   O9   121.97  3.000
 CFU  H11  C8   C7   114.39  3.000
 CFU  O9   C8   C7   123.63  3.000
 CFU  H12  N10  C11  119.04  3.000
 CFU  H12  N10  C7   117.92  3.000
 CFU  C11  N10  C7   122.31  3.000
 CFU  C13  C11  O12  122.27  3.000
 CFU  C13  C11  N10  115.39  3.000
 CFU  O12  C11  N10  122.34  3.000
 CFU  H15  C13  H14  107.37  3.000
 CFU  H15  C13  H13  108.33  3.000
 CFU  H14  C13  H13  108.63  3.000
 CFU  H15  C13  C11  109.17  3.000
 CFU  H14  C13  C11  109.52  3.000
 CFU  H13  C13  C11  113.63  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
 CFU  CONST_01  O12  C11  N10  C7      0.00   0.0  0
 CFU  CONST_02  C13  C11  N10  C7    180.00   0.0  0
 CFU  CONST_03  H12  N10  C11  O12   180.00   0.0  0
 CFU  Var_01    S1   C2   C3   C4     19.18  30.0  1
 CFU  Var_02    C6   N5   C4   C3     20.03  30.0  1
 CFU  Var_03    N5   C4   C3   C2      0.66  30.0  1
 CFU  Var_04    C3   C4   C4'  O4A  -156.34  30.0  2
 CFU  Var_05    H3   C3'  C3   C4    143.52  30.0  3
 CFU  Var_06    H13  C13  C11  N10     5.44  30.0  3

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
 CFU  chir_01  C6  S1   N5  C7  negativ
 CFU  chir_02  C7  N10  C6  C8  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
 CFU  plan-1  C7   0.020
 CFU  plan-1  N10  0.020
 CFU  plan-1  C11  0.020
 CFU  plan-1  O12  0.020
 CFU  plan-1  C13  0.020
 CFU  plan-1  H12  0.020
 CFU  plan-2  C4   0.020
 CFU  plan-2  N5   0.020
 CFU  plan-2  C6   0.020
 CFU  plan-2  H7   0.020
 CFU  plan-3  O4A  0.020
 CFU  plan-3  C4'  0.020
 CFU  plan-3  O4B  0.020
 CFU  plan-3  C4   0.020
 CFU  plan-4  C7   0.020
 CFU  plan-4  C8   0.020
 CFU  plan-4  O9   0.020
 CFU  plan-4  H11  0.020

