# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 20:12:10 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (2R)-2-(5-carbamimidamido-2-chlorophenyl)-3-sulfanylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccc(Cl)c(c1)[C@@H](CS)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
 P20  P20  '(2R)-2-(5-carbamimidamido-2-chlorophenyl)-3-sulfanylpropanoic acid'  ligand  28  17  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P20
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
 P20  S     S   S2     0  -0.250  -3.7219   1.4332   1.3765
 P20  C1    C   CH2    0  -0.536  -2.0349   0.7401   1.2667
 P20  C2    C   CH1    0  -0.413  -1.7464   0.2026  -0.1292
 P20  C3    C   CR6    0   0.241  -0.3468  -0.3583  -0.1587
 P20  C4    C   CR16   0  -0.383   0.7334   0.5037  -0.3303
 P20  C5    C   CR6    0   0.366   2.0518   0.0608  -0.3230
 P20  C6    C   CR6    0  -0.159  -0.0557  -1.7016   0.0688
 P20  C7    C   CR16   0  -0.189   1.2499  -2.1706   0.0719
 P20  C8    C   CR16   0  -0.355   2.3031  -1.3003  -0.1424
 P20  N9    N   NH1    0  -0.754   3.0827   0.9720  -0.5575
 P20  C10   C   C      0   0.530   4.2704   1.1047   0.1446
 P20  N11   N   N      0  -0.711   5.2350   1.8549  -0.2407
 P20  N12   N   NH2    0  -0.818   4.3526   0.4382   1.3281
 P20  C13   C   C      0   0.429  -1.9316   1.2705  -1.2358
 P20  O14   O   O      0  -0.597  -1.9198   0.8451  -2.4043
 P20  O15   O   OC    -1  -0.592  -2.0647   2.4519  -0.8629
 P20  CL16  CL  CL     0  -0.139  -1.3298  -2.8472   0.3662
 P20  HS    H   HSH1   0   0.200  -4.1738   0.6236   2.3416
 P20  H11A  H   HCH2   0   0.274  -1.9511  -0.0512   2.0111
 P20  H12   H   HCH2   0   0.264  -1.3245   1.5213   1.5342
 P20  H2    H   HCH1   0   0.245  -2.4560  -0.6023  -0.3327
 P20  H4    H   HCR6   0   0.262   0.5407   1.5616  -0.4678
 P20  H7    H   HCR6   0   0.279   1.4480  -3.2230   0.2239
 P20  H8    H   HCR6   0   0.287   3.3113  -1.6907  -0.1875
 P20  HN9   H   HNH1   0   0.404   2.8488   1.7615  -1.1395
 P20  H11   H   H      0   0.318   5.0338   2.2597  -1.1468
 P20  H121  H   HNH2   0   0.391   5.2744   0.2884   1.6991
 P20  H122  H   HNH2   0   0.403   3.6651  -0.2438   1.5935

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
 P20  S    C1    single    1.827  0.020  1.827
 P20  S    HS    single    1.200  0.020  1.300
 P20  C1   C2    single    1.523  0.020  1.523
 P20  C1   H11A  single    0.970  0.020  1.090
 P20  C1   H12   single    0.970  0.020  1.090
 P20  C2   C3    single    1.508  0.020  1.508
 P20  C2   C13   single    1.549  0.020  1.549
 P20  C2   H2    single    0.970  0.020  1.090
 P20  C3   C4    aromatic  1.393  0.020  1.393
 P20  C3   C6    aromatic  1.393  0.020  1.393
 P20  C4   C5    aromatic  1.391  0.020  1.391
 P20  C4   H4    single    0.930  0.020  1.080
 P20  C5   C8    aromatic  1.396  0.020  1.396
 P20  C5   N9    single    1.396  0.020  1.396
 P20  C6   C7    aromatic  1.387  0.020  1.387
 P20  C6   CL16  single    1.739  0.020  1.739
 P20  C7   C8    aromatic  1.383  0.020  1.383
 P20  C7   H7    single    0.930  0.020  1.080
 P20  C8   H8    single    0.930  0.020  1.080
 P20  N9   C10   single    1.386  0.020  1.386
 P20  N9   HN9   single    0.860  0.020  1.020
 P20  C10  N11   double    1.281  0.020  1.281
 P20  C10  N12   single    1.361  0.020  1.361
 P20  N11  H11   single    0.890  0.020  1.040
 P20  N12  H121  single    0.890  0.020  1.040
 P20  N12  H122  single    0.890  0.020  1.040
 P20  C13  O14   deloc     1.244  0.020  1.244
 P20  C13  O15   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
 P20  HS    S    C1     97.22  3.000
 P20  H12   C1   H11A  107.64  3.000
 P20  H12   C1   C2    110.77  3.000
 P20  H11A  C1   C2    110.80  3.000
 P20  H12   C1   S     108.39  3.000
 P20  H11A  C1   S     107.78  3.000
 P20  C2    C1   S     111.33  3.000
 P20  H2    C2   C13   107.29  3.000
 P20  H2    C2   C3    108.98  3.000
 P20  C13   C2   C3    110.69  3.000
 P20  H2    C2   C1    107.93  3.000
 P20  C13   C2   C1    112.88  3.000
 P20  C3    C2   C1    108.96  3.000
 P20  C6    C3   C4    117.06  3.000
 P20  C6    C3   C2    123.32  3.000
 P20  C4    C3   C2    119.48  3.000
 P20  H4    C4   C5    118.68  3.000
 P20  H4    C4   C3    118.80  3.000
 P20  C5    C4   C3    122.52  3.000
 P20  N9    C5   C8    121.70  3.000
 P20  N9    C5   C4    119.43  3.000
 P20  C8    C5   C4    118.80  3.000
 P20  CL16  C6   C7    117.80  3.000
 P20  CL16  C6   C3    120.66  3.000
 P20  C7    C6   C3    121.53  3.000
 P20  H7    C7   C8    119.64  3.000
 P20  H7    C7   C6    120.11  3.000
 P20  C8    C7   C6    120.24  3.000
 P20  H8    C8   C7    119.27  3.000
 P20  H8    C8   C5    120.94  3.000
 P20  C7    C8   C5    119.78  3.000
 P20  HN9   N9   C10   114.60  3.000
 P20  HN9   N9   C5    115.90  3.000
 P20  C10   N9   C5    127.61  3.000
 P20  N12   C10  N11   120.19  3.000
 P20  N12   C10  N9    116.46  3.000
 P20  N11   C10  N9    123.28  3.000
 P20  H11   N11  C10   110.71  3.000
 P20  H122  N12  H121  115.42  3.000
 P20  H122  N12  C10   121.41  3.000
 P20  H121  N12  C10   116.72  3.000
 P20  O15   C13  O14   127.35  3.000
 P20  O15   C13  C2    116.91  3.000
 P20  O14   C13  C2    115.74  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
 P20  CONST_01  C8    C5   C4   C3    0.00  0.0  0
 P20  CONST_02  C8    C7   C6   C3    0.00  0.0  0
 P20  CONST_03  C7    C6   C3   C4    0.00  0.0  0
 P20  CONST_04  C7    C8   C5   C4    0.00  0.0  0
 P20  CONST_05  C6    C3   C4   C5    0.00  0.0  0
 P20  CONST_06  C6    C7   C8   C5    0.00  0.0  0
 P20  CONST_07  C5    C4   C3   C2  180.00  0.0  0
 P20  CONST_08  C7    C6   C3   C2  180.00  0.0  0
 P20  CONST_09  N9    C5   C4   C3  180.00  0.0  0
 P20  CONST_10  CL16  C6   C3   C4  180.00  0.0  0
 P20  CONST_11  N9    C5   C8   C7  180.00  0.0  0
 P20  CONST_12  CL16  C6   C7   C8  180.00  0.0  0
 P20  CONST_13  H7    C7   C6   C3  180.00  0.0  0
 P20  CONST_14  H8    C8   C5   C4  180.00  0.0  0
 P20  CONST_15  H4    C4   C3   C6  180.00  0.0  0
 P20  CONST_19  N11   C10  N9   C5  180.00  0.0  0
 P20  CONST_20  N12   C10  N9   C5    0.00  0.0  0
 P20  CONST_21  H11   N11  C10  N9    0.00  0.0  0
 P20  CONST_23  H122  N12  C10  N9    0.00  0.0  0

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
 P20  chir_01  C2  C1  C3  C13  positiv

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
 P20  plan-1  C2    0.020
 P20  plan-1  C3    0.020
 P20  plan-1  C4    0.020
 P20  plan-1  C5    0.020
 P20  plan-1  C6    0.020
 P20  plan-1  C7    0.020
 P20  plan-1  C8    0.020
 P20  plan-1  N9    0.020
 P20  plan-1  CL16  0.020
 P20  plan-1  H4    0.020
 P20  plan-1  H7    0.020
 P20  plan-1  H8    0.020
 P20  plan-2  C5    0.020
 P20  plan-2  N9    0.020
 P20  plan-2  C10   0.020
 P20  plan-2  N11   0.020
 P20  plan-2  N12   0.020
 P20  plan-2  HN9   0.020
 P20  plan-2  H11   0.020
 P20  plan-2  H121  0.020
 P20  plan-2  H122  0.020
 P20  plan-3  C2    0.020
 P20  plan-3  C13   0.020
 P20  plan-3  O14   0.020
 P20  plan-3  O15   0.020

