# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 02:53:47 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC=N)c2cccc(Cl)c2
#
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
 3FO  3FO  N-{(2S)-2-(3-chlorophenyl)-2-[(methylsulfonyl)amino]acetyl}-L-phenylalanyl-N-[(2Z)-2-iminoethyl]glycinamide  peptide  60  34  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3FO
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
 3FO  C1   C   CR16  0  -0.302  -2.3762  -1.4025   1.9895
 3FO  C2   C   CR16  0  -0.248  -2.3512  -2.6425   2.6145
 3FO  C3   C   CR16  0  -0.217  -2.3861  -3.8066   1.8646
 3FO  C13  C   CH3   0  -0.799  -4.6369   2.4633  -0.6679
 3FO  C4   C   CR6   0  -0.024  -2.4460  -3.7061   0.4813
 3FO  C5   C   CR16  0  -0.239  -2.4665  -2.4794  -0.1578
 3FO  C6   C   CR6   0   0.144  -2.4279  -1.3170   0.6046
 3FO  C7   C   CH1   0  -0.304  -2.3916   0.0313  -0.0713
 3FO  N8   N   NC1   0  -0.741  -3.3161   0.1189  -1.1822
 3FO  C9   C   C     0   0.585  -0.9930   0.4107  -0.5925
 3FO  O11  O   O     0  -0.460  -0.8644   1.0000  -1.6507
 3FO  S12  S   S     0   1.335  -4.8286   0.7094  -0.9008
 3FO  O14  O   OS    0  -0.660  -5.2771   0.1275   0.3541
 3FO  O15  O   OS    0  -0.662  -5.5952   0.4901  -2.1152
 3FO  CL1  CL  CL    0  -0.123  -2.4974  -5.1542  -0.4697
 3FO  N10  N   NH1   0  -0.632   0.0134   0.0932   0.2284
 3FO  C16  C   CH1   0  -0.213   1.3454   0.6198   0.0864
 3FO  C17  C   C     0   0.572   2.3472  -0.4766   0.4281
 3FO  O19  O   O     0  -0.486   2.0790  -1.3478   1.2420
 3FO  C20  C   CH2   0  -0.516   1.5721   1.8183   1.0366
 3FO  C21  C   CR6   0   0.129   0.4825   2.8419   0.8989
 3FO  C22  C   CR16  0  -0.286   0.5194   3.7917  -0.1188
 3FO  C26  C   CR16  0  -0.324  -0.6193   2.8201   1.7503
 3FO  C23  C   CR16  0  -0.239  -0.5211   4.6940  -0.2865
 3FO  C25  C   CR16  0  -0.250  -1.6648   3.7202   1.5856
 3FO  C24  C   CR16  0  -0.267  -1.6197   4.6582   0.5630
 3FO  N18  N   NH1   0  -0.645   3.5319  -0.3642  -0.1757
 3FO  C27  C   CH2   0  -0.374   4.6247  -1.2549   0.1001
 3FO  C28  C   C     0   0.526   5.8480  -0.8184  -0.6879
 3FO  O30  O   O     0  -0.485   5.7985   0.0782  -1.5161
 3FO  C32  C   C1    0  -0.017   9.0492  -0.2502  -0.3439
 3FO  N33  N   N     0  -0.541  10.2660  -0.4559  -0.0803
 3FO  C31  C   CH2   0  -0.364   8.2257  -1.2804  -1.0629
 3FO  N29  N   NH1   0  -0.631   6.9579  -1.5144  -0.4106
 3FO  H1   H   HCR6  0   0.270  -2.3630  -0.5000   2.5894
 3FO  H2   H   HCR6  0   0.274  -2.3142  -2.7036   3.6936
 3FO  H3   H   HCR6  0   0.284  -2.3723  -4.7742   2.3471
 3FO  H4   H   HCH3  0   0.296  -4.2663   2.9068  -1.5890
 3FO  H5   H   HCH3  0   0.309  -5.6097   2.8812  -0.4146
 3FO  H6   H   HCH3  0   0.284  -3.9367   2.6515   0.1436
 3FO  H17  H   HCR6  0   0.281  -2.5202  -2.4244  -1.2372
 3FO  H18  H   HCH1  0   0.302  -2.6021   0.7957   0.6907
 3FO  H19  H   HNC1  0   0.420  -2.8940   0.4829  -2.0340
 3FO  H20  H   HNH1  0   0.407  -0.1737  -0.4439   1.0629
 3FO  H7   H   HCH1  0   0.297   1.4774   0.9489  -0.9450
 3FO  H8   H   HCH2  0   0.266   1.6100   1.4495   2.0645
 3FO  H9   H   HCH2  0   0.273   2.5477   2.2545   0.8146
 3FO  H10  H   HCR6  0   0.248   1.3697   3.8222  -0.7906
 3FO  H14  H   HCR6  0   0.254  -0.6636   2.0956   2.5558
 3FO  H11  H   HCR6  0   0.255  -0.4756   5.4255  -1.0828
 3FO  H13  H   HCR6  0   0.262  -2.5108   3.6906   2.2606
 3FO  H12  H   HCR6  0   0.256  -2.4323   5.3611   0.4323
 3FO  H21  H   HNH1  0   0.408   3.6819   0.3435  -0.8801
 3FO  H15  H   HCH2  0   0.283   4.8602  -1.2660   1.1677
 3FO  H16  H   HCH2  0   0.288   4.3781  -2.2841  -0.1796
 3FO  H25  H   H     0   0.231   8.5213   0.6729  -0.0893
 3FO  H26  H   H     0   0.348  10.6724   0.3526   0.3827
 3FO  H23  H   HCH2  0   0.274   8.0444  -0.9446  -2.0858
 3FO  H24  H   HCH2  0   0.276   8.7769  -2.2181  -1.1178
 3FO  H22  H   HNH1  0   0.415   6.9337  -2.2018   0.3256

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
 3FO  C3   C2   aromatic  1.385  0.020  1.385
 3FO  C3   C4   aromatic  1.388  0.020  1.388
 3FO  C2   C1   aromatic  1.389  0.020  1.389
 3FO  CL1  C4   single    1.733  0.020  1.733
 3FO  C4   C5   aromatic  1.383  0.020  1.383
 3FO  C1   C6   aromatic  1.389  0.020  1.389
 3FO  C5   C6   aromatic  1.391  0.020  1.391
 3FO  C6   C7   single    1.509  0.020  1.509
 3FO  N8   C7   single    1.448  0.020  1.448
 3FO  N8   S12  single    1.648  0.020  1.648
 3FO  C7   C9   single    1.540  0.020  1.540
 3FO  O15  S12  double    1.453  0.020  1.453
 3FO  S12  O14  double    1.454  0.020  1.454
 3FO  S12  C13  single    1.780  0.020  1.780
 3FO  O11  C9   double    1.218  0.020  1.218
 3FO  C9   N10  single    1.337  0.020  1.337
 3FO  O19  C17  double    1.222  0.020  1.222
 3FO  N10  C16  single    1.439  0.020  1.439
 3FO  C17  C16  single    1.524  0.020  1.524
 3FO  C17  N18  single    1.334  0.020  1.334
 3FO  C27  N18  single    1.437  0.020  1.437
 3FO  C27  C28  single    1.519  0.020  1.519
 3FO  C16  C20  single    1.546  0.020  1.546
 3FO  C28  N29  single    1.339  0.020  1.339
 3FO  C28  O30  double    1.221  0.020  1.221
 3FO  N29  C31  single    1.445  0.020  1.445
 3FO  C32  N33  double    1.262  0.020  1.262
 3FO  C32  C31  single    1.502  0.020  1.502
 3FO  C20  C21  single    1.501  0.020  1.501
 3FO  C22  C21  aromatic  1.393  0.020  1.393
 3FO  C22  C23  aromatic  1.387  0.020  1.387
 3FO  C21  C26  aromatic  1.393  0.020  1.393
 3FO  C23  C24  aromatic  1.389  0.020  1.389
 3FO  C26  C25  aromatic  1.389  0.020  1.389
 3FO  C24  C25  aromatic  1.388  0.020  1.388
 3FO  C1   H1   single    0.930  0.020  1.080
 3FO  C2   H2   single    0.930  0.020  1.080
 3FO  C3   H3   single    0.930  0.020  1.080
 3FO  C13  H4   single    0.970  0.020  1.090
 3FO  C13  H5   single    0.970  0.020  1.090
 3FO  C13  H6   single    0.970  0.020  1.090
 3FO  C16  H7   single    0.970  0.020  1.090
 3FO  C20  H8   single    0.970  0.020  1.090
 3FO  C20  H9   single    0.970  0.020  1.090
 3FO  C22  H10  single    0.930  0.020  1.080
 3FO  C23  H11  single    0.930  0.020  1.080
 3FO  C24  H12  single    0.930  0.020  1.080
 3FO  C25  H13  single    0.930  0.020  1.080
 3FO  C26  H14  single    0.930  0.020  1.080
 3FO  C27  H15  single    0.970  0.020  1.090
 3FO  C27  H16  single    0.970  0.020  1.090
 3FO  C5   H17  single    0.930  0.020  1.080
 3FO  C7   H18  single    0.970  0.020  1.090
 3FO  N8   H19  single    0.890  0.020  1.040
 3FO  N10  H20  single    0.860  0.020  1.020
 3FO  N18  H21  single    0.860  0.020  1.020
 3FO  N29  H22  single    0.860  0.020  1.020
 3FO  C31  H23  single    0.970  0.020  1.090
 3FO  C31  H24  single    0.970  0.020  1.090
 3FO  C32  H25  single    0.930  0.020  1.080
 3FO  N33  H26  single    0.890  0.020  1.040

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
 3FO  H1   C1   C6   120.08  3.000
 3FO  H1   C1   C2   119.62  3.000
 3FO  C6   C1   C2   120.30  3.000
 3FO  H2   C2   C3   119.57  3.000
 3FO  H2   C2   C1   120.01  3.000
 3FO  C3   C2   C1   120.42  3.000
 3FO  H3   C3   C4   120.66  3.000
 3FO  H3   C3   C2   120.68  3.000
 3FO  C4   C3   C2   118.66  3.000
 3FO  H6   C13  H5   109.57  3.000
 3FO  H6   C13  H4   109.99  3.000
 3FO  H5   C13  H4   110.18  3.000
 3FO  H6   C13  S12  109.72  3.000
 3FO  H5   C13  S12  108.21  3.000
 3FO  H4   C13  S12  109.13  3.000
 3FO  CL1  C4   C5   119.14  3.000
 3FO  C5   C4   C3   121.68  3.000
 3FO  CL1  C4   C3   119.18  3.000
 3FO  H17  C5   C6   120.38  3.000
 3FO  H17  C5   C4   120.44  3.000
 3FO  C6   C5   C4   119.18  3.000
 3FO  C7   C6   C5   120.14  3.000
 3FO  C7   C6   C1   120.07  3.000
 3FO  C5   C6   C1   119.76  3.000
 3FO  H18  C7   C9   103.71  3.000
 3FO  H18  C7   N8   111.55  3.000
 3FO  C9   C7   N8   107.78  3.000
 3FO  H18  C7   C6   107.83  3.000
 3FO  C9   C7   C6   113.18  3.000
 3FO  N8   C7   C6   112.49  3.000
 3FO  H19  N8   S12  113.29  3.000
 3FO  H19  N8   C7   113.50  3.000
 3FO  S12  N8   C7   118.47  3.000
 3FO  N10  C9   O11  124.68  3.000
 3FO  N10  C9   C7   114.66  3.000
 3FO  O11  C9   C7   120.60  3.000
 3FO  O15  S12  O14  119.88  3.000
 3FO  O14  S12  N8   106.68  3.000
 3FO  O15  S12  N8   106.71  3.000
 3FO  O14  S12  C13  108.34  3.000
 3FO  O15  S12  C13  108.36  3.000
 3FO  N8   S12  C13  106.06  3.000
 3FO  H20  N10  C16  116.59  3.000
 3FO  H20  N10  C9   119.62  3.000
 3FO  C16  N10  C9   123.30  3.000
 3FO  H7   C16  C20  109.24  3.000
 3FO  H7   C16  C17  110.46  3.000
 3FO  C20  C16  C17  108.87  3.000
 3FO  H7   C16  N10  108.41  3.000
 3FO  C20  C16  N10  111.02  3.000
 3FO  C17  C16  N10  108.84  3.000
 3FO  N18  C17  O19  123.79  3.000
 3FO  N18  C17  C16  114.93  3.000
 3FO  O19  C17  C16  121.20  3.000
 3FO  H9   C20  H8   107.17  3.000
 3FO  H9   C20  C21  110.96  3.000
 3FO  H8   C20  C21  109.97  3.000
 3FO  H9   C20  C16  108.41  3.000
 3FO  H8   C20  C16  108.76  3.000
 3FO  C21  C20  C16  111.45  3.000
 3FO  C26  C21  C22  118.58  3.000
 3FO  C26  C21  C20  120.49  3.000
 3FO  C22  C21  C20  120.85  3.000
 3FO  H10  C22  C23  119.67  3.000
 3FO  H10  C22  C21  119.53  3.000
 3FO  C23  C22  C21  120.80  3.000
 3FO  H14  C26  C25  119.36  3.000
 3FO  H14  C26  C21  119.80  3.000
 3FO  C25  C26  C21  120.84  3.000
 3FO  H11  C23  C24  120.04  3.000
 3FO  H11  C23  C22  119.80  3.000
 3FO  C24  C23  C22  120.16  3.000
 3FO  H13  C25  C24  120.19  3.000
 3FO  H13  C25  C26  119.76  3.000
 3FO  C24  C25  C26  120.04  3.000
 3FO  H12  C24  C25  120.23  3.000
 3FO  H12  C24  C23  120.21  3.000
 3FO  C25  C24  C23  119.57  3.000
 3FO  H21  N18  C27  117.10  3.000
 3FO  H21  N18  C17  120.44  3.000
 3FO  C27  N18  C17  122.43  3.000
 3FO  H16  C27  H15  106.77  3.000
 3FO  H16  C27  C28  108.60  3.000
 3FO  H15  C27  C28  109.64  3.000
 3FO  H16  C27  N18  111.25  3.000
 3FO  H15  C27  N18  110.95  3.000
 3FO  C28  C27  N18  109.56  3.000
 3FO  N29  C28  O30  123.75  3.000
 3FO  O30  C28  C27  122.00  3.000
 3FO  N29  C28  C27  114.24  3.000
 3FO  H25  C32  C31  115.20  3.000
 3FO  H25  C32  N33  123.67  3.000
 3FO  C31  C32  N33  121.12  3.000
 3FO  H26  N33  C32  110.55  3.000
 3FO  H24  C31  H23  107.56  3.000
 3FO  H24  C31  N29  109.11  3.000
 3FO  H23  C31  N29  109.09  3.000
 3FO  H24  C31  C32  109.71  3.000
 3FO  H23  C31  C32  109.18  3.000
 3FO  N29  C31  C32  112.09  3.000
 3FO  H22  N29  C31  117.48  3.000
 3FO  H22  N29  C28  119.08  3.000
 3FO  C31  N29  C28  123.34  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
 3FO  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 3FO  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 3FO  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 3FO  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 3FO  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 3FO  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 3FO  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 3FO  CONST_08  C24  C25  C26  C21     0.00   0.0  0
 3FO  CONST_09  C25  C26  C21  C22     0.00   0.0  0
 3FO  CONST_10  C25  C24  C23  C22     0.00   0.0  0
 3FO  CONST_11  C23  C22  C21  C26     0.00   0.0  0
 3FO  CONST_12  C23  C24  C25  C26     0.00   0.0  0
 3FO  CONST_13  CL1  C4   C3   C2    180.00   0.0  0
 3FO  CONST_14  C7   C6   C1   C2    180.00   0.0  0
 3FO  CONST_15  C7   C6   C5   C4    180.00   0.0  0
 3FO  CONST_16  CL1  C4   C5   C6    180.00   0.0  0
 3FO  CONST_17  C23  C22  C21  C20   180.00   0.0  0
 3FO  CONST_18  C25  C26  C21  C20   180.00   0.0  0
 3FO  CONST_19  H3   C3   C2   C1    180.00   0.0  0
 3FO  CONST_20  H17  C5   C6   C1    180.00   0.0  0
 3FO  CONST_21  H1   C1   C2   C3    180.00   0.0  0
 3FO  CONST_22  H2   C2   C3   C4    180.00   0.0  0
 3FO  CONST_23  H11  C23  C22  C21   180.00   0.0  0
 3FO  CONST_24  H13  C25  C26  C21   180.00   0.0  0
 3FO  CONST_25  H14  C26  C21  C22   180.00   0.0  0
 3FO  CONST_26  H12  C24  C23  C22   180.00   0.0  0
 3FO  CONST_27  H10  C22  C21  C26   180.00   0.0  0
 3FO  CONST_28  C16  N10  C9   C7    180.00   0.0  0
 3FO  CONST_29  C16  N10  C9   O11     0.00   0.0  0
 3FO  CONST_30  C27  N18  C17  C16   180.00   0.0  0
 3FO  CONST_31  C27  N18  C17  O19     0.00   0.0  0
 3FO  CONST_32  C31  N29  C28  C27   180.00   0.0  0
 3FO  CONST_33  C31  N29  C28  O30     0.00   0.0  0
 3FO  CONST_34  H20  N10  C9   C7      0.00   0.0  0
 3FO  CONST_35  H21  N18  C17  C16     0.00   0.0  0
 3FO  CONST_36  H22  N29  C28  C27     0.00   0.0  0
 3FO  Var_01    C22  C21  C20  C16   -82.52  30.0  2
 3FO  Var_02    C7   N8   S12  C13    73.39  30.0  1
 3FO  Var_03    C28  C27  N18  C17  -176.97  30.0  1
 3FO  Var_04    N29  C28  C27  N18   174.39  30.0  3
 3FO  Var_05    C32  C31  N29  C28    89.28  30.0  3
 3FO  Var_06    N29  C31  C32  N33   132.03  30.0  3
 3FO  Var_07    H4   C13  S12  N8     63.72  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
 3FO  chir_01  C7   C6   N8   C9   positiv
 3FO  chir_02  C16  N10  C17  C20  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
 3FO  plan-1  C1   0.020
 3FO  plan-1  C2   0.020
 3FO  plan-1  C3   0.020
 3FO  plan-1  C4   0.020
 3FO  plan-1  C5   0.020
 3FO  plan-1  C6   0.020
 3FO  plan-1  C7   0.020
 3FO  plan-1  CL1  0.020
 3FO  plan-1  H1   0.020
 3FO  plan-1  H2   0.020
 3FO  plan-1  H3   0.020
 3FO  plan-1  H17  0.020
 3FO  plan-2  C32  0.020
 3FO  plan-2  N33  0.020
 3FO  plan-2  C31  0.020
 3FO  plan-2  H25  0.020
 3FO  plan-2  H26  0.020
 3FO  plan-3  C20  0.020
 3FO  plan-3  C21  0.020
 3FO  plan-3  C22  0.020
 3FO  plan-3  C26  0.020
 3FO  plan-3  C23  0.020
 3FO  plan-3  C25  0.020
 3FO  plan-3  C24  0.020
 3FO  plan-3  H10  0.020
 3FO  plan-3  H14  0.020
 3FO  plan-3  H11  0.020
 3FO  plan-3  H13  0.020
 3FO  plan-3  H12  0.020
 3FO  plan-4  C7   0.020
 3FO  plan-4  C9   0.020
 3FO  plan-4  O11  0.020
 3FO  plan-4  N10  0.020
 3FO  plan-4  C16  0.020
 3FO  plan-4  H20  0.020
 3FO  plan-5  C16  0.020
 3FO  plan-5  C17  0.020
 3FO  plan-5  O19  0.020
 3FO  plan-5  N18  0.020
 3FO  plan-5  C27  0.020
 3FO  plan-5  H21  0.020
 3FO  plan-6  C27  0.020
 3FO  plan-6  C28  0.020
 3FO  plan-6  O30  0.020
 3FO  plan-6  C31  0.020
 3FO  plan-6  N29  0.020
 3FO  plan-6  H22  0.020

