# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 06:08:11 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H](CCSC)NC(=O)NCc1ccc(N)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
 4ZT  4ZT  'ethyl N-[(4-aminobenzyl)carbamoyl]-L-methioninate'  ligand  45  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4ZT
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
 4ZT  N1   N  NH1   0  -0.676   1.4148  -0.4967   0.3104
 4ZT  C1   C  CH2   0  -0.312   2.5209  -1.2114   0.9192
 4ZT  C2   C  C     0   0.754   0.1430  -0.6486   0.7425
 4ZT  C3   C  CR6   0   0.026   3.8289  -0.6508   0.4382
 4ZT  C4   C  CR16  0  -0.290   4.5987  -1.3177  -0.5084
 4ZT  C5   C  CR16  0  -0.315   5.7961  -0.7931  -0.9697
 4ZT  C6   C  CR6   0   0.294   6.2655   0.4368  -0.4960
 4ZT  C7   C  CR16  0  -0.312   5.4916   1.1121   0.4580
 4ZT  C8   C  CR16  0  -0.276   4.2999   0.5739   0.9090
 4ZT  N9   N  NH2   0  -0.859   7.4264   0.9920  -0.9889
 4ZT  N10  N  NH1   0  -0.675  -0.7994   0.0452   0.0317
 4ZT  O13  O  O     0  -0.547  -0.1489  -1.3190   1.7272
 4ZT  C14  C  CH1   0  -0.195  -2.1921  -0.2199   0.2496
 4ZT  C15  C  C     0   0.602  -2.5703  -1.6126  -0.2468
 4ZT  O16  O  O2    0  -0.455  -3.7858  -1.9498   0.1463
 4ZT  O17  O  O     0  -0.443  -1.8582  -2.3066  -0.9257
 4ZT  C18  C  CH2   0  -0.182  -4.3121  -3.2167  -0.2855
 4ZT  C19  C  CH3   0  -0.688  -5.7390  -3.3126   0.1951
 4ZT  C20  C  CH2   0  -0.459  -3.0529   0.8415  -0.4455
 4ZT  C21  C  CH2   0  -0.543  -2.7536   2.2402   0.0735
 4ZT  S22  S  S2    0  -0.042  -3.8947   3.4238  -0.6960
 4ZT  C23  C  CH3   0  -0.764  -3.3058   4.9500   0.0686
 4ZT  H1   H  HNH1  0   0.394   1.5950  -0.0251  -0.5607
 4ZT  H2   H  HCH2  0   0.246   2.4469  -1.1169   2.0039
 4ZT  H3   H  HCH2  0   0.239   2.4704  -2.2808   0.6900
 4ZT  H4   H  HCR6  0   0.247   4.2638  -2.2736  -0.8947
 4ZT  H5   H  HCR6  0   0.254   6.3753  -1.3406  -1.7041
 4ZT  H6   H  HCR6  0   0.255   5.8315   2.0645   0.8478
 4ZT  H7   H  HCR6  0   0.248   3.7251   1.1187   1.6493
 4ZT  H8   H  HNH2  0   0.378   8.0856   0.3431  -1.3876
 4ZT  H9   H  HNH2  0   0.379   7.8797   1.6646  -0.3915
 4ZT  H10  H  HNH1  0   0.392  -0.5475   0.3805  -0.8864
 4ZT  H11  H  HCH1  0   0.286  -2.4023  -0.1774   1.3214
 4ZT  H12  H  HCH2  0   0.237  -4.2611  -3.2829  -1.3738
 4ZT  H13  H  HCH2  0   0.238  -3.7039  -4.0224   0.1303
 4ZT  H14  H  HCH3  0   0.240  -6.1565  -4.2685  -0.1197
 4ZT  H15  H  HCH3  0   0.237  -5.8030  -3.2630   1.2821
 4ZT  H16  H  HCH3  0   0.236  -6.3587  -2.5218  -0.2276
 4ZT  H17  H  HCH2  0   0.256  -2.8921   0.7979  -1.5269
 4ZT  H18  H  HCH2  0   0.268  -4.1037   0.6079  -0.2693
 4ZT  H19  H  HCH2  0   0.264  -2.8800   2.2768   1.1582
 4ZT  H20  H  HCH2  0   0.267  -1.7293   2.5368  -0.1558
 4ZT  H21  H  HCH3  0   0.262  -3.4198   4.9166   1.1512
 4ZT  H22  H  HCH3  0   0.262  -2.2620   5.1360  -0.1796
 4ZT  H23  H  HCH3  0   0.274  -3.9089   5.7686  -0.3198

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
 4ZT  O13  C2   double    1.227  0.020  1.227
 4ZT  N1   C2   single    1.352  0.020  1.352
 4ZT  N1   C1   single    1.451  0.020  1.451
 4ZT  C2   N10  single    1.369  0.020  1.369
 4ZT  C1   C3   single    1.502  0.020  1.502
 4ZT  N10  C14  single    1.434  0.020  1.434
 4ZT  C14  C15  single    1.526  0.020  1.526
 4ZT  C14  C20  single    1.533  0.020  1.533
 4ZT  C4   C3   aromatic  1.390  0.020  1.390
 4ZT  C4   C5   aromatic  1.386  0.020  1.386
 4ZT  C3   C8   aromatic  1.394  0.020  1.394
 4ZT  C21  C20  single    1.522  0.020  1.522
 4ZT  C21  S22  single    1.815  0.020  1.815
 4ZT  O16  C15  single    1.321  0.020  1.321
 4ZT  O16  C18  single    1.438  0.020  1.438
 4ZT  C15  O17  double    1.204  0.020  1.204
 4ZT  C19  C18  single    1.509  0.020  1.509
 4ZT  C5   C6   aromatic  1.399  0.020  1.399
 4ZT  C8   C7   aromatic  1.383  0.020  1.383
 4ZT  S22  C23  single    1.806  0.020  1.806
 4ZT  C6   C7   aromatic  1.402  0.020  1.402
 4ZT  C6   N9   single    1.378  0.020  1.378
 4ZT  N1   H1   single    0.860  0.020  1.020
 4ZT  C1   H2   single    0.970  0.020  1.090
 4ZT  C1   H3   single    0.970  0.020  1.090
 4ZT  C4   H4   single    0.930  0.020  1.080
 4ZT  C5   H5   single    0.930  0.020  1.080
 4ZT  C7   H6   single    0.930  0.020  1.080
 4ZT  C8   H7   single    0.930  0.020  1.080
 4ZT  N9   H8   single    0.890  0.020  1.040
 4ZT  N9   H9   single    0.890  0.020  1.040
 4ZT  N10  H10  single    0.890  0.020  1.040
 4ZT  C14  H11  single    0.970  0.020  1.090
 4ZT  C18  H12  single    0.970  0.020  1.090
 4ZT  C18  H13  single    0.970  0.020  1.090
 4ZT  C19  H14  single    0.970  0.020  1.090
 4ZT  C19  H15  single    0.970  0.020  1.090
 4ZT  C19  H16  single    0.970  0.020  1.090
 4ZT  C20  H17  single    0.970  0.020  1.090
 4ZT  C20  H18  single    0.970  0.020  1.090
 4ZT  C21  H19  single    0.970  0.020  1.090
 4ZT  C21  H20  single    0.970  0.020  1.090
 4ZT  C23  H21  single    0.970  0.020  1.090
 4ZT  C23  H22  single    0.970  0.020  1.090
 4ZT  C23  H23  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
 4ZT  H1   N1   C2   119.84  3.000
 4ZT  H1   N1   C1   117.22  3.000
 4ZT  C2   N1   C1   121.86  3.000
 4ZT  H3   C1   H2   106.83  3.000
 4ZT  H3   C1   C3   109.74  3.000
 4ZT  H2   C1   C3   110.18  3.000
 4ZT  H3   C1   N1   110.99  3.000
 4ZT  H2   C1   N1   108.82  3.000
 4ZT  C3   C1   N1   110.22  3.000
 4ZT  O13  C2   N10  122.00  3.000
 4ZT  N10  C2   N1   115.13  3.000
 4ZT  O13  C2   N1   122.82  3.000
 4ZT  C8   C3   C4   117.66  3.000
 4ZT  C8   C3   C1   120.93  3.000
 4ZT  C4   C3   C1   121.40  3.000
 4ZT  H4   C4   C5   118.81  3.000
 4ZT  H4   C4   C3   119.64  3.000
 4ZT  C5   C4   C3   121.55  3.000
 4ZT  H5   C5   C6   119.62  3.000
 4ZT  H5   C5   C4   119.74  3.000
 4ZT  C6   C5   C4   120.65  3.000
 4ZT  N9   C6   C7   120.96  3.000
 4ZT  N9   C6   C5   121.04  3.000
 4ZT  C7   C6   C5   117.95  3.000
 4ZT  H6   C7   C8   119.66  3.000
 4ZT  H6   C7   C6   119.67  3.000
 4ZT  C8   C7   C6   120.67  3.000
 4ZT  H7   C8   C7   118.94  3.000
 4ZT  H7   C8   C3   119.54  3.000
 4ZT  C7   C8   C3   121.52  3.000
 4ZT  H9   N9   H8   111.74  3.000
 4ZT  H9   N9   C6   115.84  3.000
 4ZT  H8   N9   C6   115.68  3.000
 4ZT  H10  N10  C14  116.23  3.000
 4ZT  H10  N10  C2   117.95  3.000
 4ZT  C14  N10  C2   119.72  3.000
 4ZT  H11  C14  C20  108.04  3.000
 4ZT  H11  C14  C15  107.86  3.000
 4ZT  C20  C14  C15  110.19  3.000
 4ZT  H11  C14  N10  109.18  3.000
 4ZT  C20  C14  N10  110.39  3.000
 4ZT  C15  C14  N10  111.09  3.000
 4ZT  O17  C15  O16  124.39  3.000
 4ZT  O17  C15  C14  124.25  3.000
 4ZT  O16  C15  C14  111.35  3.000
 4ZT  C18  O16  C15  118.17  3.000
 4ZT  H13  C18  H12  107.99  3.000
 4ZT  H13  C18  C19  111.02  3.000
 4ZT  H12  C18  C19  110.98  3.000
 4ZT  H13  C18  O16  109.38  3.000
 4ZT  H12  C18  O16  109.61  3.000
 4ZT  C19  C18  O16  107.85  3.000
 4ZT  H16  C19  H15  108.68  3.000
 4ZT  H16  C19  H14  107.85  3.000
 4ZT  H15  C19  H14  107.79  3.000
 4ZT  H16  C19  C18  111.60  3.000
 4ZT  H15  C19  C18  111.74  3.000
 4ZT  H14  C19  C18  109.04  3.000
 4ZT  H18  C20  H17  107.02  3.000
 4ZT  H18  C20  C21  109.34  3.000
 4ZT  H17  C20  C21  110.17  3.000
 4ZT  H18  C20  C14  108.63  3.000
 4ZT  H17  C20  C14  109.76  3.000
 4ZT  C21  C20  C14  111.79  3.000
 4ZT  H20  C21  H19  107.95  3.000
 4ZT  H20  C21  S22  108.90  3.000
 4ZT  H19  C21  S22  109.04  3.000
 4ZT  H20  C21  C20  111.28  3.000
 4ZT  H19  C21  C20  110.29  3.000
 4ZT  S22  C21  C20  109.34  3.000
 4ZT  C23  S22  C21   99.59  3.000
 4ZT  H23  C23  H22  108.75  3.000
 4ZT  H23  C23  H21  108.65  3.000
 4ZT  H22  C23  H21  109.40  3.000
 4ZT  H23  C23  S22  107.69  3.000
 4ZT  H22  C23  S22  111.13  3.000
 4ZT  H21  C23  S22  111.15  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
 4ZT  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 4ZT  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 4ZT  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 4ZT  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 4ZT  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 4ZT  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 4ZT  CONST_07  C5   C4   C3   C1    180.00   0.0  0
 4ZT  CONST_08  C7   C8   C3   C1    180.00   0.0  0
 4ZT  CONST_09  N9   C6   C5   C4    180.00   0.0  0
 4ZT  CONST_10  N9   C6   C7   C8    180.00   0.0  0
 4ZT  CONST_11  H5   C5   C4   C3    180.00   0.0  0
 4ZT  CONST_12  H6   C7   C8   C3    180.00   0.0  0
 4ZT  CONST_13  H7   C8   C3   C4    180.00   0.0  0
 4ZT  CONST_14  H4   C4   C5   C6    180.00   0.0  0
 4ZT  CONST_17  O13  C2   N1   C1      0.00   0.0  0
 4ZT  CONST_18  C14  N10  C2   O13     0.00   0.0  0
 4ZT  CONST_19  C14  N10  C2   N1    180.00   0.0  0
 4ZT  CONST_20  N10  C2   N1   C1    180.00   0.0  0
 4ZT  CONST_21  H1   N1   C2   O13   180.00   0.0  0
 4ZT  Var_01    C4   C3   C1   N1   -103.92  30.0  2
 4ZT  Var_02    C3   C1   N1   C2   -168.53  30.0  3
 4ZT  Var_03    S22  C21  C20  C14  -175.61  30.0  2
 4ZT  Var_04    C19  C18  O16  C15  -175.39  30.0  3
 4ZT  Var_05    H14  C19  C18  O16  -179.84  30.0  3
 4ZT  Var_06    H21  C23  S22  C21   -61.72  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
 4ZT  chir_01  C14  N10  C15  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
 4ZT  plan-1  C1   0.020
 4ZT  plan-1  C3   0.020
 4ZT  plan-1  C4   0.020
 4ZT  plan-1  C5   0.020
 4ZT  plan-1  C6   0.020
 4ZT  plan-1  C7   0.020
 4ZT  plan-1  C8   0.020
 4ZT  plan-1  N9   0.020
 4ZT  plan-1  H4   0.020
 4ZT  plan-1  H5   0.020
 4ZT  plan-1  H6   0.020
 4ZT  plan-1  H7   0.020
 4ZT  plan-2  N1   0.020
 4ZT  plan-2  C1   0.020
 4ZT  plan-2  C2   0.020
 4ZT  plan-2  N10  0.020
 4ZT  plan-2  O13  0.020
 4ZT  plan-2  C14  0.020
 4ZT  plan-2  H1   0.020
 4ZT  plan-2  H10  0.020
 4ZT  plan-3  C6   0.020
 4ZT  plan-3  N9   0.020
 4ZT  plan-3  H8   0.020
 4ZT  plan-3  H9   0.020
 4ZT  plan-4  C14  0.020
 4ZT  plan-4  C15  0.020
 4ZT  plan-4  O16  0.020
 4ZT  plan-4  O17  0.020

