# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 00:11:39 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NCC=N
#
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
 3FS  3FS  N-[(3,5-dichlorophenyl)acetyl]-L-threonyl-N-[(2Z)-2-iminoethyl]glycinamide  peptide  46  26  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3FS
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
 3FS  C12  C   C     0   0.575    0.9778  -0.6550   0.4606
 3FS  C13  C   CH2   0  -0.694    2.2871  -0.6242   1.2318
 3FS  C15  C   CR6   0   0.137    3.2418   0.3874   0.6751
 3FS  C16  C   CR16  0  -0.251    3.1495   1.7212   1.0564
 3FS  C17  C   CR6   0  -0.030    4.0263   2.6466   0.5168
 3FS  C18  C   CR16  0  -0.189    4.9982   2.2843  -0.4026
 3FS  C19  C   CR6   0  -0.027    5.0701   0.9508  -0.7701
 3FS  C20  C   CR16  0  -0.249    4.2090   0.0009  -0.2452
 3FS  O14  O   O     0  -0.478    0.5633   0.3017  -0.1721
 3FS  CL1  CL  CL    0  -0.115    6.2729   0.4629  -1.9151
 3FS  CL2  CL  CL    0  -0.115    3.9149   4.3039   1.0032
 3FS  N9   N   NH1   0  -0.634    0.3034  -1.8137   0.5435
 3FS  C8   C   CH1   0  -0.207   -1.0357  -1.9313   0.0365
 3FS  C6   C   C     0   0.555   -1.9858  -1.0087   0.7995
 3FS  O7   O   O     0  -0.494   -1.8612  -0.8034   1.9986
 3FS  C10  C   CH1   0   0.005   -1.5131  -3.3931   0.1575
 3FS  O26  O   OH1   0  -0.662   -1.3269  -3.8882   1.4646
 3FS  C11  C   CH3   0  -0.674   -0.7602  -4.3037  -0.7944
 3FS  N5   N   NH1   0  -0.641   -2.9843  -0.5069   0.0681
 3FS  C4   C   CH2   0  -0.374   -4.0169   0.3162   0.6322
 3FS  C2   C   C     0   0.525   -4.9796   0.7476  -0.4613
 3FS  O3   O   O     0  -0.485   -4.9139   0.2978  -1.5950
 3FS  C24  C   C1    0  -0.018   -8.2015   1.3457  -0.7880
 3FS  N25  N   N     0  -0.541   -9.3184   1.9075  -0.6164
 3FS  C23  C   CH2   0  -0.363   -6.9397   2.1491  -0.9238
 3FS  N1   N   NH1   0  -0.631   -5.8888   1.6496  -0.0679
 3FS  H4   H   HCH2  0   0.309    2.0407  -0.3794   2.2693
 3FS  H5   H   HCH2  0   0.293    2.7415  -1.6164   1.2501
 3FS  H6   H   HCR6  0   0.280    2.4059   2.0312   1.7787
 3FS  H7   H   HCR6  0   0.301    5.6753   3.0177  -0.8168
 3FS  H8   H   HCR6  0   0.282    4.2896  -1.0349  -0.5484
 3FS  H17  H   HNH1  0   0.403    0.6241  -2.5204   1.1885
 3FS  H16  H   HCH1  0   0.282   -1.0516  -1.6652  -1.0244
 3FS  H18  H   HCH1  0   0.241   -2.5752  -3.4052  -0.1198
 3FS  H20  H   HOH1  0   0.453   -1.8654  -3.3803   2.0811
 3FS  H1   H   HCH3  0   0.233    0.3137  -4.2952  -0.6042
 3FS  H2   H   HCH3  0   0.247   -1.1157  -5.3298  -0.6987
 3FS  H3   H   HCH3  0   0.237   -0.9252  -3.9908  -1.8248
 3FS  H15  H   HNH1  0   0.405   -3.0392  -0.6974  -0.9218
 3FS  H13  H   HCH2  0   0.286   -4.5804  -0.2246   1.3995
 3FS  H14  H   HCH2  0   0.281   -3.5955   1.2006   1.1180
 3FS  H11  H   H     0   0.231   -8.0703   0.2624  -0.8588
 3FS  H19  H   H     0   0.348  -10.0621   1.2166  -0.5680
 3FS  H9   H   HCH2  0   0.275   -6.5986   2.1122  -1.9598
 3FS  H10  H   HCH2  0   0.274   -7.1396   3.1915  -0.6791
 3FS  H12  H   HNH1  0   0.415   -5.8964   1.9452   0.8958

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
 3FS  CL1  C19  single    1.731  0.020  1.731
 3FS  C19  C20  aromatic  1.385  0.020  1.385
 3FS  C19  C18  aromatic  1.385  0.020  1.385
 3FS  C20  C15  aromatic  1.390  0.020  1.390
 3FS  C18  C17  aromatic  1.386  0.020  1.386
 3FS  C15  C16  aromatic  1.390  0.020  1.390
 3FS  C15  C13  single    1.498  0.020  1.498
 3FS  C17  C16  aromatic  1.384  0.020  1.384
 3FS  C17  CL2  single    1.731  0.020  1.731
 3FS  C13  C12  single    1.520  0.020  1.520
 3FS  O14  C12  double    1.220  0.020  1.220
 3FS  C12  N9   single    1.343  0.020  1.343
 3FS  N9   C8   single    1.437  0.020  1.437
 3FS  C8   C6   single    1.528  0.020  1.528
 3FS  C8   C10  single    1.543  0.020  1.543
 3FS  O7   C6   double    1.223  0.020  1.223
 3FS  C11  C10  single    1.517  0.020  1.517
 3FS  C6   N5   single    1.336  0.020  1.336
 3FS  C10  O26  single    1.410  0.020  1.410
 3FS  N5   C4   single    1.436  0.020  1.436
 3FS  C4   C2   single    1.519  0.020  1.519
 3FS  O3   C2   double    1.221  0.020  1.221
 3FS  C2   N1   single    1.340  0.020  1.340
 3FS  N1   C23  single    1.444  0.020  1.444
 3FS  C24  C23  single    1.502  0.020  1.502
 3FS  C24  N25  double    1.262  0.020  1.262
 3FS  C11  H1   single    0.970  0.020  1.090
 3FS  C11  H2   single    0.970  0.020  1.090
 3FS  C11  H3   single    0.970  0.020  1.090
 3FS  C13  H4   single    0.970  0.020  1.090
 3FS  C13  H5   single    0.970  0.020  1.090
 3FS  C16  H6   single    0.930  0.020  1.080
 3FS  C18  H7   single    0.930  0.020  1.080
 3FS  C20  H8   single    0.930  0.020  1.080
 3FS  C23  H9   single    0.970  0.020  1.090
 3FS  C23  H10  single    0.970  0.020  1.090
 3FS  C24  H11  single    0.930  0.020  1.080
 3FS  N1   H12  single    0.860  0.020  1.020
 3FS  C4   H13  single    0.970  0.020  1.090
 3FS  C4   H14  single    0.970  0.020  1.090
 3FS  N5   H15  single    0.860  0.020  1.020
 3FS  C8   H16  single    0.970  0.020  1.090
 3FS  N9   H17  single    0.860  0.020  1.020
 3FS  C10  H18  single    0.970  0.020  1.090
 3FS  N25  H19  single    0.890  0.020  1.040
 3FS  O26  H20  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
 3FS  N9   C12  O14  122.55  3.000
 3FS  N9   C12  C13  114.75  3.000
 3FS  O14  C12  C13  122.69  3.000
 3FS  H5   C13  H4   106.34  3.000
 3FS  H5   C13  C15  110.78  3.000
 3FS  H4   C13  C15  110.17  3.000
 3FS  H5   C13  C12  110.41  3.000
 3FS  H4   C13  C12  106.96  3.000
 3FS  C15  C13  C12  111.97  3.000
 3FS  C20  C15  C16  119.64  3.000
 3FS  C16  C15  C13  120.24  3.000
 3FS  C20  C15  C13  120.11  3.000
 3FS  H6   C16  C17  120.27  3.000
 3FS  H6   C16  C15  120.23  3.000
 3FS  C17  C16  C15  119.50  3.000
 3FS  CL2  C17  C18  118.81  3.000
 3FS  CL2  C17  C16  119.33  3.000
 3FS  C18  C17  C16  121.86  3.000
 3FS  H7   C18  C19  121.28  3.000
 3FS  H7   C18  C17  121.07  3.000
 3FS  C19  C18  C17  117.65  3.000
 3FS  CL1  C19  C20  119.30  3.000
 3FS  C20  C19  C18  121.82  3.000
 3FS  CL1  C19  C18  118.88  3.000
 3FS  H8   C20  C19  120.25  3.000
 3FS  H8   C20  C15  120.23  3.000
 3FS  C19  C20  C15  119.52  3.000
 3FS  H17  N9   C8   117.68  3.000
 3FS  H17  N9   C12  118.95  3.000
 3FS  C8   N9   C12  121.12  3.000
 3FS  H16  C8   C10  107.58  3.000
 3FS  H16  C8   C6   109.17  3.000
 3FS  C10  C8   C6   109.91  3.000
 3FS  H16  C8   N9   109.63  3.000
 3FS  C10  C8   N9   109.77  3.000
 3FS  C6   C8   N9   110.72  3.000
 3FS  N5   C6   O7   123.37  3.000
 3FS  N5   C6   C8   114.72  3.000
 3FS  O7   C6   C8   121.84  3.000
 3FS  H18  C10  C11  108.36  3.000
 3FS  H18  C10  O26  110.98  3.000
 3FS  C11  C10  O26  107.78  3.000
 3FS  H18  C10  C8   106.86  3.000
 3FS  O26  C10  C8   111.38  3.000
 3FS  C11  C10  C8   111.47  3.000
 3FS  H20  O26  C10  109.53  3.000
 3FS  H3   C11  H2   107.70  3.000
 3FS  H3   C11  H1   108.17  3.000
 3FS  H2   C11  H1   108.24  3.000
 3FS  H3   C11  C10  110.23  3.000
 3FS  H2   C11  C10  110.37  3.000
 3FS  H1   C11  C10  111.99  3.000
 3FS  H15  N5   C4   117.02  3.000
 3FS  H15  N5   C6   120.45  3.000
 3FS  C4   N5   C6   122.54  3.000
 3FS  H14  C4   H13  106.64  3.000
 3FS  H14  C4   C2   109.53  3.000
 3FS  H13  C4   C2   108.57  3.000
 3FS  H14  C4   N5   111.16  3.000
 3FS  H13  C4   N5   111.24  3.000
 3FS  C2   C4   N5   109.61  3.000
 3FS  N1   C2   O3   123.85  3.000
 3FS  N1   C2   C4   114.19  3.000
 3FS  O3   C2   C4   121.96  3.000
 3FS  H11  C24  C23  115.04  3.000
 3FS  H11  C24  N25  123.78  3.000
 3FS  C23  C24  N25  121.18  3.000
 3FS  H19  N25  C24  110.58  3.000
 3FS  H10  C23  H9   107.64  3.000
 3FS  H10  C23  N1   109.36  3.000
 3FS  H9   C23  N1   108.86  3.000
 3FS  H10  C23  C24  109.72  3.000
 3FS  H9   C23  C24  109.29  3.000
 3FS  N1   C23  C24  111.88  3.000
 3FS  H12  N1   C23  117.35  3.000
 3FS  H12  N1   C2   118.90  3.000
 3FS  C23  N1   C2   123.55  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
 3FS  CONST_01  C18  C19  C20  C15    0.00   0.0  0
 3FS  CONST_02  C18  C17  C16  C15    0.00   0.0  0
 3FS  CONST_03  C19  C20  C15  C16    0.00   0.0  0
 3FS  CONST_04  C19  C18  C17  C16    0.00   0.0  0
 3FS  CONST_05  C20  C19  C18  C17    0.00   0.0  0
 3FS  CONST_06  C20  C15  C16  C17    0.00   0.0  0
 3FS  CONST_07  C19  C20  C15  C13  180.00   0.0  0
 3FS  CONST_08  C17  C16  C15  C13  180.00   0.0  0
 3FS  CONST_09  CL1  C19  C20  C15  180.00   0.0  0
 3FS  CONST_10  CL2  C17  C16  C15  180.00   0.0  0
 3FS  CONST_11  CL1  C19  C18  C17  180.00   0.0  0
 3FS  CONST_12  CL2  C17  C18  C19  180.00   0.0  0
 3FS  CONST_13  H8   C20  C15  C16  180.00   0.0  0
 3FS  CONST_14  H7   C18  C17  C16  180.00   0.0  0
 3FS  CONST_15  H6   C16  C17  C18  180.00   0.0  0
 3FS  CONST_16  C8   N9   C12  C13  180.00   0.0  0
 3FS  CONST_17  C8   N9   C12  O14    0.00   0.0  0
 3FS  CONST_18  C4   N5   C6   C8   180.00   0.0  0
 3FS  CONST_19  C4   N5   C6   O7     0.00   0.0  0
 3FS  CONST_20  C23  N1   C2   C4   180.00   0.0  0
 3FS  CONST_21  C23  N1   C2   O3     0.00   0.0  0
 3FS  CONST_22  H17  N9   C12  C13    0.00   0.0  0
 3FS  CONST_23  H15  N5   C6   C8     0.00   0.0  0
 3FS  CONST_24  H12  N1   C2   C4     0.00   0.0  0
 3FS  Var_01    C20  C15  C13  C12  -95.02  30.0  2
 3FS  Var_02    O14  C12  C13  C15  -24.90  30.0  3
 3FS  Var_03    C2   C4   N5   C6   178.79  30.0  3
 3FS  Var_04    O3   C2   C4   N5     7.65  30.0  3
 3FS  Var_05    C24  C23  N1   C2    92.26  30.0  3
 3FS  Var_06    N1   C23  C24  N25  131.34  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
 3FS  chir_01  C8   N9   C6  C10  positiv
 3FS  chir_02  C10  O26  C8  C11  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
 3FS  plan-1  C13  0.020
 3FS  plan-1  C15  0.020
 3FS  plan-1  C16  0.020
 3FS  plan-1  C17  0.020
 3FS  plan-1  C18  0.020
 3FS  plan-1  C19  0.020
 3FS  plan-1  C20  0.020
 3FS  plan-1  CL1  0.020
 3FS  plan-1  CL2  0.020
 3FS  plan-1  H6   0.020
 3FS  plan-1  H7   0.020
 3FS  plan-1  H8   0.020
 3FS  plan-2  C24  0.020
 3FS  plan-2  N25  0.020
 3FS  plan-2  C23  0.020
 3FS  plan-2  H11  0.020
 3FS  plan-2  H19  0.020
 3FS  plan-3  C12  0.020
 3FS  plan-3  C13  0.020
 3FS  plan-3  O14  0.020
 3FS  plan-3  N9   0.020
 3FS  plan-3  C8   0.020
 3FS  plan-3  H17  0.020
 3FS  plan-4  C8   0.020
 3FS  plan-4  C6   0.020
 3FS  plan-4  O7   0.020
 3FS  plan-4  N5   0.020
 3FS  plan-4  C4   0.020
 3FS  plan-4  H15  0.020
 3FS  plan-5  C4   0.020
 3FS  plan-5  C2   0.020
 3FS  plan-5  O3   0.020
 3FS  plan-5  C23  0.020
 3FS  plan-5  N1   0.020
 3FS  plan-5  H12  0.020

