# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 14:38:07 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)Nc1ccc(C[C@H](NC(=O)CSc2ccc(Cl)cc2)C(N)=O)cc1
#
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
 4CP  4CP  4-carbamimidamido-Nalpha-{[(4-chlorophenyl)sulfanyl]acetyl}-L-phenylalaninamide  ligand  47  27  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4CP
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
 4CP  C1    C   CR6   0  -0.057  -5.9997  -1.6160   0.0318
 4CP  C2    C   CR16  0  -0.197  -6.1632  -0.7414   1.0968
 4CP  C3    C   CR16  0  -0.274  -5.1301   0.1118   1.4396
 4CP  C4    C   CR6   0  -0.091  -3.9271   0.1026   0.7288
 4CP  C5    C   CR16  0  -0.266  -3.7818  -0.7833  -0.3354
 4CP  C6    C   CR16  0  -0.191  -4.8169  -1.6406  -0.6848
 4CP  CL7   CL  CL    0  -0.131  -7.2913  -2.6867  -0.4033
 4CP  S8    S   S2    0   0.081  -2.6968   1.2364   1.2757
 4CP  C9    C   CH2   0  -0.733  -1.3768   0.9886   0.0723
 4CP  C10   C   C     0   0.595  -0.2565   1.9473   0.4210
 4CP  O11   O   O     0  -0.479  -0.3394   2.7346   1.3495
 4CP  N12   N   NH1   0  -0.636   0.8260   1.8510  -0.3604
 4CP  C13   C   CH1   0  -0.169   1.9668   2.7073  -0.1727
 4CP  C14   C   CH2   0  -0.560   3.0851   2.3091  -1.1478
 4CP  C15   C   CR6   0   0.118   3.5308   0.8864  -0.9588
 4CP  C16   C   CR16  0  -0.316   3.1972  -0.1078  -1.8738
 4CP  C17   C   CR16  0  -0.345   3.5843  -1.4220  -1.6790
 4CP  C18   C   CR6   0   0.363   4.3278  -1.7952  -0.5539
 4CP  C19   C   CR16  0  -0.306   4.6734  -0.8015   0.3681
 4CP  C20   C   CR16  0  -0.289   4.2723   0.5086   0.1557
 4CP  N21   N   NH1   0  -0.751   4.6582  -3.1374  -0.4362
 4CP  C22   C   C     0   0.562   5.4147  -3.7819   0.5161
 4CP  N23   N   N     0  -0.696   6.0318  -3.1468   1.4378
 4CP  N24   N   NH2   0  -0.844   5.4624  -5.1428   0.2994
 4CP  C25   C   C     0   0.518   1.5902   4.1706  -0.4180
 4CP  O26   O   O     0  -0.481   0.7586   4.4860  -1.2518
 4CP  N27   N   NH2   0  -0.799   2.2968   5.0471   0.3048
 4CP  H2    H   HCR6  0   0.284  -7.0879  -0.7198   1.6573
 4CP  H3    H   HCR6  0   0.276  -5.2673   0.7922   2.2712
 4CP  H5    H   HCR6  0   0.278  -2.8689  -0.8269  -0.9118
 4CP  H6    H   HCR6  0   0.284  -4.6898  -2.3221  -1.5149
 4CP  H9C1  H   HCH2  0   0.319  -1.7352   1.1888  -0.9405
 4CP  H9C2  H   HCH2  0   0.316  -1.0072  -0.0389   0.1000
 4CP  H12   H   HNH1  0   0.410   0.8244   1.2036  -1.1327
 4CP  H13   H   HCH1  0   0.282   2.3381   2.5924   0.8511
 4CP  H141  H   HCH2  0   0.279   3.9225   2.9934  -0.9959
 4CP  H142  H   HCH2  0   0.272   2.7381   2.4639  -2.1730
 4CP  H16   H   HCR6  0   0.254   2.6300   0.1452  -2.7627
 4CP  H17   H   HCR6  0   0.263   3.3073  -2.1716  -2.4116
 4CP  H19   H   HCR6  0   0.287   5.2586  -1.0567   1.2364
 4CP  H20   H   HCR6  0   0.246   4.5547   1.2581   0.8871
 4CP  H21   H   HNH1  0   0.404   4.3278  -3.7137  -1.1936
 4CP  H23   H   H     0   0.329   6.5046  -3.7934   2.0585
 4CP  H241  H   HNH2  0   0.389   4.6407  -5.5724  -0.0980
 4CP  H242  H   HNH2  0   0.391   5.8222  -5.6801   1.0720
 4CP  H271  H   HNH2  0   0.409   2.9364   4.7518   1.0221
 4CP  H272  H   HNH2  0   0.405   2.1709   6.0382   0.1769

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
 4CP  C1   C2    aromatic  1.388  0.020  1.388
 4CP  C1   C6    aromatic  1.383  0.020  1.383
 4CP  C1   CL7   single    1.733  0.020  1.733
 4CP  C2   C3    aromatic  1.383  0.020  1.383
 4CP  C2   H2    single    0.930  0.020  1.080
 4CP  C3   C4    aromatic  1.397  0.020  1.397
 4CP  C3   H3    single    0.930  0.020  1.080
 4CP  C4   C5    aromatic  1.392  0.020  1.392
 4CP  C4   S8    single    1.760  0.020  1.760
 4CP  C5   C6    aromatic  1.389  0.020  1.389
 4CP  C5   H5    single    0.930  0.020  1.080
 4CP  C6   H6    single    0.930  0.020  1.080
 4CP  S8   C9    single    1.803  0.020  1.803
 4CP  C9   C10   single    1.515  0.020  1.515
 4CP  C9   H9C1  single    0.970  0.020  1.090
 4CP  C9   H9C2  single    0.970  0.020  1.090
 4CP  C10  O11   double    1.220  0.020  1.220
 4CP  C10  N12   single    1.338  0.020  1.338
 4CP  N12  C13   single    1.439  0.020  1.439
 4CP  N12  H12   single    0.860  0.020  1.020
 4CP  C13  C14   single    1.536  0.020  1.536
 4CP  C13  C25   single    1.531  0.020  1.531
 4CP  C13  H13   single    0.970  0.020  1.090
 4CP  C14  C15   single    1.503  0.020  1.503
 4CP  C14  H141  single    0.970  0.020  1.090
 4CP  C14  H142  single    0.970  0.020  1.090
 4CP  C15  C16   aromatic  1.392  0.020  1.392
 4CP  C15  C20   aromatic  1.391  0.020  1.391
 4CP  C16  C17   aromatic  1.384  0.020  1.384
 4CP  C16  H16   single    0.930  0.020  1.080
 4CP  C17  C18   aromatic  1.399  0.020  1.399
 4CP  C17  H17   single    0.930  0.020  1.080
 4CP  C18  C19   aromatic  1.399  0.020  1.399
 4CP  C18  N21   single    1.387  0.020  1.387
 4CP  C19  C20   aromatic  1.387  0.020  1.387
 4CP  C19  H19   single    0.930  0.020  1.080
 4CP  C20  H20   single    0.930  0.020  1.080
 4CP  N21  C22   single    1.376  0.020  1.376
 4CP  N21  H21   single    0.860  0.020  1.020
 4CP  C22  N23   double    1.278  0.020  1.278
 4CP  C22  N24   single    1.379  0.020  1.379
 4CP  N23  H23   single    0.890  0.020  1.040
 4CP  N24  H241  single    0.890  0.020  1.040
 4CP  N24  H242  single    0.890  0.020  1.040
 4CP  C25  O26   double    1.219  0.020  1.219
 4CP  C25  N27   single    1.338  0.020  1.338
 4CP  N27  H271  single    0.860  0.020  1.020
 4CP  N27  H272  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
 4CP  CL7   C1   C6    119.75  3.000
 4CP  CL7   C1   C2    119.62  3.000
 4CP  C6    C1   C2    120.63  3.000
 4CP  H2    C2   C3    119.86  3.000
 4CP  H2    C2   C1    120.73  3.000
 4CP  C3    C2   C1    119.41  3.000
 4CP  H3    C3   C4    120.24  3.000
 4CP  H3    C3   C2    118.89  3.000
 4CP  C4    C3   C2    120.86  3.000
 4CP  S8    C4   C5    125.06  3.000
 4CP  S8    C4   C3    116.07  3.000
 4CP  C5    C4   C3    118.87  3.000
 4CP  H5    C5   C6    118.07  3.000
 4CP  H5    C5   C4    121.44  3.000
 4CP  C6    C5   C4    120.49  3.000
 4CP  H6    C6   C5    119.64  3.000
 4CP  H6    C6   C1    120.62  3.000
 4CP  C5    C6   C1    119.74  3.000
 4CP  C9    S8   C4    102.46  3.000
 4CP  H9C2  C9   H9C1  107.86  3.000
 4CP  H9C2  C9   C10   109.83  3.000
 4CP  H9C1  C9   C10   109.87  3.000
 4CP  H9C2  C9   S8    111.10  3.000
 4CP  H9C1  C9   S8    110.69  3.000
 4CP  C10   C9   S8    107.50  3.000
 4CP  N12   C10  O11   123.07  3.000
 4CP  N12   C10  C9    114.71  3.000
 4CP  O11   C10  C9    122.22  3.000
 4CP  H12   N12  C13   118.92  3.000
 4CP  H12   N12  C10   119.49  3.000
 4CP  C13   N12  C10   121.49  3.000
 4CP  H13   C13  C25   109.48  3.000
 4CP  H13   C13  C14   108.63  3.000
 4CP  C25   C13  C14   108.97  3.000
 4CP  H13   C13  N12   109.17  3.000
 4CP  C25   C13  N12   110.67  3.000
 4CP  C14   C13  N12   109.89  3.000
 4CP  H142  C14  H141  106.56  3.000
 4CP  H142  C14  C15   110.24  3.000
 4CP  H141  C14  C15   110.38  3.000
 4CP  H142  C14  C13   109.12  3.000
 4CP  H141  C14  C13   107.91  3.000
 4CP  C15   C14  C13   112.42  3.000
 4CP  C20   C15  C16   117.43  3.000
 4CP  C20   C15  C14   121.06  3.000
 4CP  C16   C15  C14   121.50  3.000
 4CP  H16   C16  C17   118.90  3.000
 4CP  H16   C16  C15   119.85  3.000
 4CP  C17   C16  C15   121.25  3.000
 4CP  H17   C17  C18   119.65  3.000
 4CP  H17   C17  C16   119.34  3.000
 4CP  C18   C17  C16   121.00  3.000
 4CP  N21   C18  C19   124.92  3.000
 4CP  N21   C18  C17   116.92  3.000
 4CP  C19   C18  C17   118.15  3.000
 4CP  H19   C19  C20   120.28  3.000
 4CP  H19   C19  C18   119.80  3.000
 4CP  C20   C19  C18   119.92  3.000
 4CP  H20   C20  C19   118.31  3.000
 4CP  H20   C20  C15   119.44  3.000
 4CP  C19   C20  C15   122.25  3.000
 4CP  H21   N21  C22   115.63  3.000
 4CP  H21   N21  C18   114.30  3.000
 4CP  C22   N21  C18   129.99  3.000
 4CP  N24   C22  N23   125.95  3.000
 4CP  N24   C22  N21   111.87  3.000
 4CP  N23   C22  N21   122.11  3.000
 4CP  H23   N23  C22   110.48  3.000
 4CP  H242  N24  H241  111.46  3.000
 4CP  H242  N24  C22   114.72  3.000
 4CP  H241  N24  C22   117.00  3.000
 4CP  N27   C25  O26   124.08  3.000
 4CP  N27   C25  C13   114.19  3.000
 4CP  O26   C25  C13   121.65  3.000
 4CP  H272  N27  H271  117.34  3.000
 4CP  H272  N27  C25   120.66  3.000
 4CP  H271  N27  C25   121.94  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
 4CP  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 4CP  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 4CP  CONST_03  C5    C6   C1   C2     0.00   0.0  0
 4CP  CONST_04  C5    C4   C3   C2     0.00   0.0  0
 4CP  CONST_05  C6    C1   C2   C3     0.00   0.0  0
 4CP  CONST_06  C6    C5   C4   C3     0.00   0.0  0
 4CP  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 4CP  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 4CP  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 4CP  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 4CP  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 4CP  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 4CP  CONST_13  S8    C4   C3   C2   180.00   0.0  0
 4CP  CONST_14  CL7   C1   C2   C3   180.00   0.0  0
 4CP  CONST_15  CL7   C1   C6   C5   180.00   0.0  0
 4CP  CONST_16  S8    C4   C5   C6   180.00   0.0  0
 4CP  CONST_17  C17   C16  C15  C14  180.00   0.0  0
 4CP  CONST_18  C19   C20  C15  C14  180.00   0.0  0
 4CP  CONST_19  N21   C18  C17  C16  180.00   0.0  0
 4CP  CONST_20  N21   C18  C19  C20  180.00   0.0  0
 4CP  CONST_21  H3    C3   C2   C1   180.00   0.0  0
 4CP  CONST_22  H5    C5   C6   C1   180.00   0.0  0
 4CP  CONST_23  H6    C6   C1   C2   180.00   0.0  0
 4CP  CONST_24  H2    C2   C3   C4   180.00   0.0  0
 4CP  CONST_25  H17   C17  C16  C15  180.00   0.0  0
 4CP  CONST_26  H19   C19  C20  C15  180.00   0.0  0
 4CP  CONST_27  H20   C20  C15  C16  180.00   0.0  0
 4CP  CONST_28  H16   C16  C17  C18  180.00   0.0  0
 4CP  CONST_29  C22   N21  C18  C17  180.00   0.0  0
 4CP  CONST_30  C22   N21  C18  C19    0.00   0.0  0
 4CP  CONST_31  H21   N21  C18  C17    0.00   0.0  0
 4CP  CONST_32  N23   C22  N21  C18    0.00   0.0  0
 4CP  CONST_33  N24   C22  N21  C18  180.00   0.0  0
 4CP  CONST_34  C13   N12  C10  C9   180.00   0.0  0
 4CP  CONST_35  C13   N12  C10  O11    0.00   0.0  0
 4CP  CONST_36  H12   N12  C10  C9     0.00   0.0  0
 4CP  CONST_37  H271  N27  C25  C13    0.00   0.0  0
 4CP  CONST_38  H272  N27  C25  C13  180.00   0.0  0
 4CP  CONST_39  H23   N23  C22  N21  180.00   0.0  0
 4CP  CONST_41  H242  N24  C22  N21  180.00   0.0  0
 4CP  Var_01    C16   C15  C14  C13  106.86  30.0  2
 4CP  Var_02    C10   C9   S8   C4   178.64  30.0  3
 4CP  Var_03    O11   C10  C9   S8    -1.70  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
 4CP  chir_01  C13  N12  C14  C25  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
 4CP  plan-1  C1    0.020
 4CP  plan-1  C2    0.020
 4CP  plan-1  C3    0.020
 4CP  plan-1  C4    0.020
 4CP  plan-1  C5    0.020
 4CP  plan-1  C6    0.020
 4CP  plan-1  CL7   0.020
 4CP  plan-1  S8    0.020
 4CP  plan-1  H2    0.020
 4CP  plan-1  H3    0.020
 4CP  plan-1  H5    0.020
 4CP  plan-1  H6    0.020
 4CP  plan-2  C14   0.020
 4CP  plan-2  C15   0.020
 4CP  plan-2  C16   0.020
 4CP  plan-2  C17   0.020
 4CP  plan-2  C18   0.020
 4CP  plan-2  C19   0.020
 4CP  plan-2  C20   0.020
 4CP  plan-2  N21   0.020
 4CP  plan-2  H16   0.020
 4CP  plan-2  H17   0.020
 4CP  plan-2  H19   0.020
 4CP  plan-2  H20   0.020
 4CP  plan-3  C9    0.020
 4CP  plan-3  C10   0.020
 4CP  plan-3  O11   0.020
 4CP  plan-3  N12   0.020
 4CP  plan-3  C13   0.020
 4CP  plan-3  H12   0.020
 4CP  plan-4  C13   0.020
 4CP  plan-4  C25   0.020
 4CP  plan-4  O26   0.020
 4CP  plan-4  N27   0.020
 4CP  plan-4  H271  0.020
 4CP  plan-4  H272  0.020
 4CP  plan-5  C18   0.020
 4CP  plan-5  N21   0.020
 4CP  plan-5  C22   0.020
 4CP  plan-5  N23   0.020
 4CP  plan-5  N24   0.020
 4CP  plan-5  H21   0.020
 4CP  plan-5  H23   0.020
 4CP  plan-5  H241  0.020
 4CP  plan-5  H242  0.020

