# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 13:37:14 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C[C@H](CSCc1ccccc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)N3CCOCC3
#
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
 C4P  C4P  N-[(1R)-2-(benzylsulfanyl)-1-formylethyl]-Nalpha-(morpholin-4-ylcarbonyl)-L-phenylalaninamide  ligand  61  32  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C4P
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
 C4P  N43   N  NH1   0  -0.685  -0.0731   0.7130   2.0201
 C4P  C40   C  C     0   0.764   1.0362   0.1619   2.5862
 C4P  O41   O  O     0  -0.532   1.5650  -0.8380   2.1181
 C4P  N1    N  NT    0  -0.512   1.5643   0.8143   3.6745
 C4P  C2    C  CH2   0  -0.305   2.5631   0.0927   4.4500
 C4P  C3    C  CH2   0  -0.194   3.4247   1.0636   5.2309
 C4P  O4    O  O2    0  -0.481   2.6470   1.9103   6.0471
 C4P  C5    C  CH2   0  -0.180   1.7532   2.6576   5.2595
 C4P  C6    C  CH2   0  -0.339   0.8078   1.7692   4.4692
 C4P  C44   C  CH1   0  -0.219  -0.8639  -0.0052   1.0607
 C4P  C45   C  C     0   0.576  -1.3893   0.9570   0.0057
 C4P  O46   O  O     0  -0.481  -1.6393   2.1235   0.2596
 C4P  N54   N  NH1   0  -0.627  -1.5952   0.4026  -1.2018
 C4P  C55   C  CH1   0  -0.198  -2.3421   1.0639  -2.2326
 C4P  C56   C  C1    0   0.191  -3.8294   1.0835  -1.9324
 C4P  O57   O  O     0  -0.352  -4.3242   0.5913  -0.9553
 C4P  C58   C  CH2   0  -0.581  -2.1190   0.3980  -3.5863
 C4P  S1    S  S2    0   0.006  -0.3625   0.4957  -4.0285
 C4P  C1    C  CH2   0  -0.617  -0.4280  -0.2730  -5.6789
 C4P  C62   C  CR6   0   0.105   0.9629  -0.2890  -6.2370
 C4P  C67   C  CR16  0  -0.284   1.8328  -1.3346  -5.9374
 C4P  C66   C  CR16  0  -0.242   3.1312  -1.3347  -6.4280
 C4P  C65   C  CR16  0  -0.266   3.5765  -0.2848  -7.2213
 C4P  C64   C  CR16  0  -0.241   2.7170   0.7644  -7.5203
 C4P  C63   C  CR16  0  -0.287   1.4192   0.7627  -7.0273
 C4P  C47   C  CH2   0  -0.519  -2.0738  -0.7024   1.7267
 C4P  C48   C  CR6   0   0.141  -1.6282  -1.6451   2.8053
 C4P  C49   C  CR16  0  -0.310  -1.5405  -1.2208   4.1280
 C4P  C51   C  CR16  0  -0.234  -1.0591  -2.0683   5.1174
 C4P  C53   C  CR16  0  -0.271  -0.6672  -3.3604   4.7958
 C4P  C52   C  CR16  0  -0.243  -0.7619  -3.7981   3.4804
 C4P  C50   C  CR16  0  -0.292  -1.2359  -2.9447   2.4952
 C4P  H43   H  HNH1  0   0.394  -0.5110   1.5248   2.4205
 C4P  H21   H  HCH2  0   0.262   3.2001  -0.4868   3.7871
 C4P  H22   H  HCH2  0   0.228   2.0741  -0.6090   5.1384
 C4P  H31   H  HCH2  0   0.207   4.0333   1.6564   4.5338
 C4P  H32   H  HCH2  0   0.244   4.1018   0.5085   5.8813
 C4P  H51A  H  HCH2  0   0.209   2.3027   3.3054   4.5621
 C4P  H52A  H  HCH2  0   0.247   1.1732   3.2958   5.9270
 C4P  H61   H  HCH2  0   0.257   0.2164   2.4352   3.8434
 C4P  H62   H  HCH2  0   0.239   0.1198   1.2522   5.1503
 C4P  H44   H  HCH1  0   0.292  -0.2315  -0.7592   0.5918
 C4P  H54   H  HNH1  0   0.411  -1.4084  -0.5819  -1.3185
 C4P  H55   H  HCH1  0   0.303  -2.0280   2.1111  -2.3107
 C4P  H56   H  H     0   0.215  -4.4362   1.6011  -2.6954
 C4P  H581  H  HCH2  0   0.296  -2.7134   0.9108  -4.3439
 C4P  H582  H  HCH2  0   0.287  -2.4369  -0.6472  -3.5577
 C4P  H11   H  HCH2  0   0.286  -1.1014   0.3023  -6.3156
 C4P  H12   H  HCH2  0   0.286  -0.8265  -1.2838  -5.5806
 C4P  H67   H  HCR6  0   0.254   1.4903  -2.1566  -5.3197
 C4P  H66   H  HCR6  0   0.257   3.7967  -2.1547  -6.1906
 C4P  H65   H  HCR6  0   0.257   4.5882  -0.2856  -7.6056
 C4P  H64   H  HCR6  0   0.257   3.0566   1.5857  -8.1381
 C4P  H63   H  HCR6  0   0.254   0.7513   1.5829  -7.2630
 C4P  H471  H  HCH2  0   0.263  -2.6486  -1.2314   0.9638
 C4P  H472  H  HCH2  0   0.260  -2.7307   0.0640   2.1458
 C4P  H49   H  HCR6  0   0.245  -1.8549  -0.2170   4.3893
 C4P  H51   H  HCR6  0   0.250  -0.9964  -1.7199   6.1406
 C4P  H53   H  HCR6  0   0.251  -0.2962  -4.0249   5.5657
 C4P  H52   H  HCR6  0   0.251  -0.4644  -4.8064   3.2219
 C4P  H50   H  HCR6  0   0.244  -1.2988  -3.2919   1.4698

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
 C4P  N43  C40   single    1.362  0.020  1.362
 C4P  N43  C44   single    1.436  0.020  1.436
 C4P  N43  H43   single    0.860  0.020  1.020
 C4P  C40  O41   double    1.224  0.020  1.224
 C4P  C40  N1    single    1.374  0.020  1.374
 C4P  N1   C2    single    1.456  0.020  1.456
 C4P  N1   C6    single    1.455  0.020  1.455
 C4P  C2   C3    single    1.515  0.020  1.515
 C4P  C2   H21   single    0.970  0.020  1.090
 C4P  C2   H22   single    0.970  0.020  1.090
 C4P  C3   O4    single    1.410  0.020  1.410
 C4P  C3   H31   single    0.970  0.020  1.090
 C4P  C3   H32   single    0.970  0.020  1.090
 C4P  O4   C5    single    1.406  0.020  1.406
 C4P  C5   C6    single    1.519  0.020  1.519
 C4P  C5   H51A  single    0.970  0.020  1.090
 C4P  C5   H52A  single    0.970  0.020  1.090
 C4P  C6   H61   single    0.970  0.020  1.090
 C4P  C6   H62   single    0.970  0.020  1.090
 C4P  C44  C45   single    1.521  0.020  1.521
 C4P  C44  C47   single    1.547  0.020  1.547
 C4P  C44  H44   single    0.970  0.020  1.090
 C4P  C45  O46   double    1.220  0.020  1.220
 C4P  C45  N54   single    1.345  0.020  1.345
 C4P  N54  C55   single    1.435  0.020  1.435
 C4P  N54  H54   single    0.860  0.020  1.020
 C4P  C55  C56   single    1.517  0.020  1.517
 C4P  C55  C58   single    1.525  0.020  1.525
 C4P  C55  H55   single    0.970  0.020  1.090
 C4P  C56  O57   double    1.201  0.020  1.201
 C4P  C56  H56   single    0.930  0.020  1.080
 C4P  C58  S1    single    1.814  0.020  1.814
 C4P  C58  H581  single    0.970  0.020  1.090
 C4P  C58  H582  single    0.970  0.020  1.090
 C4P  S1   C1    single    1.822  0.020  1.822
 C4P  C1   C62   single    1.499  0.020  1.499
 C4P  C1   H11   single    0.970  0.020  1.090
 C4P  C1   H12   single    0.970  0.020  1.090
 C4P  C62  C67   aromatic  1.393  0.020  1.393
 C4P  C62  C63   aromatic  1.392  0.020  1.392
 C4P  C67  C66   aromatic  1.388  0.020  1.388
 C4P  C67  H67   single    0.930  0.020  1.080
 C4P  C66  C65   aromatic  1.389  0.020  1.389
 C4P  C66  H66   single    0.930  0.020  1.080
 C4P  C65  C64   aromatic  1.389  0.020  1.389
 C4P  C65  H65   single    0.930  0.020  1.080
 C4P  C64  C63   aromatic  1.388  0.020  1.388
 C4P  C64  H64   single    0.930  0.020  1.080
 C4P  C63  H63   single    0.930  0.020  1.080
 C4P  C47  C48   single    1.500  0.020  1.500
 C4P  C47  H471  single    0.970  0.020  1.090
 C4P  C47  H472  single    0.970  0.020  1.090
 C4P  C48  C49   aromatic  1.392  0.020  1.392
 C4P  C48  C50   aromatic  1.392  0.020  1.392
 C4P  C49  C51   aromatic  1.389  0.020  1.389
 C4P  C49  H49   single    0.930  0.020  1.080
 C4P  C51  C53   aromatic  1.388  0.020  1.388
 C4P  C51  H51   single    0.930  0.020  1.080
 C4P  C53  C52   aromatic  1.390  0.020  1.390
 C4P  C53  H53   single    0.930  0.020  1.080
 C4P  C52  C50   aromatic  1.387  0.020  1.387
 C4P  C52  H52   single    0.930  0.020  1.080
 C4P  C50  H50   single    0.930  0.020  1.080

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
 C4P  H43   N43  C44   115.47  3.000
 C4P  H43   N43  C40   121.06  3.000
 C4P  C44   N43  C40   121.60  3.000
 C4P  N1    C40  O41   121.63  3.000
 C4P  N1    C40  N43   116.75  3.000
 C4P  O41   C40  N43   121.56  3.000
 C4P  C6    N1   C2    113.03  3.000
 C4P  C6    N1   C40   122.98  3.000
 C4P  C2    N1   C40   116.75  3.000
 C4P  H22   C2   H21   107.62  3.000
 C4P  H22   C2   C3    109.86  3.000
 C4P  H21   C2   C3    108.83  3.000
 C4P  H22   C2   N1    110.20  3.000
 C4P  H21   C2   N1    109.97  3.000
 C4P  C3    C2   N1    110.31  3.000
 C4P  H32   C3   H31   108.00  3.000
 C4P  H32   C3   O4    107.63  3.000
 C4P  H31   C3   O4    110.41  3.000
 C4P  H32   C3   C2    109.53  3.000
 C4P  H31   C3   C2    109.49  3.000
 C4P  O4    C3   C2    111.69  3.000
 C4P  C5    O4   C3    110.21  3.000
 C4P  H52A  C5   H51A  108.02  3.000
 C4P  H52A  C5   C6    109.25  3.000
 C4P  H51A  C5   C6    109.02  3.000
 C4P  H52A  C5   O4    107.83  3.000
 C4P  H51A  C5   O4    110.53  3.000
 C4P  C6    C5   O4    112.10  3.000
 C4P  H62   C6   H61   107.72  3.000
 C4P  H62   C6   C5    110.05  3.000
 C4P  H61   C6   C5    106.22  3.000
 C4P  H62   C6   N1    110.85  3.000
 C4P  H61   C6   N1    111.73  3.000
 C4P  C5    C6   N1    110.15  3.000
 C4P  H44   C44  C47   109.09  3.000
 C4P  H44   C44  C45   109.85  3.000
 C4P  C47   C44  C45   108.27  3.000
 C4P  H44   C44  N43   108.29  3.000
 C4P  C47   C44  N43   111.62  3.000
 C4P  C45   C44  N43   109.71  3.000
 C4P  N54   C45  O46   123.36  3.000
 C4P  N54   C45  C44   114.51  3.000
 C4P  O46   C45  C44   122.09  3.000
 C4P  H54   N54  C55   117.59  3.000
 C4P  H54   N54  C45   118.55  3.000
 C4P  C55   N54  C45   122.34  3.000
 C4P  H55   C55  C58   108.18  3.000
 C4P  H55   C55  C56   106.42  3.000
 C4P  C58   C55  C56   108.95  3.000
 C4P  H55   C55  N54   110.02  3.000
 C4P  C58   C55  N54   111.12  3.000
 C4P  C56   C55  N54   111.97  3.000
 C4P  H56   C56  O57   121.89  3.000
 C4P  H56   C56  C55   114.09  3.000
 C4P  O57   C56  C55   124.03  3.000
 C4P  H582  C58  H581  108.01  3.000
 C4P  H582  C58  S1    109.85  3.000
 C4P  H581  C58  S1    109.45  3.000
 C4P  H582  C58  C55   110.60  3.000
 C4P  H581  C58  C55   109.36  3.000
 C4P  S1    C58  C55   109.54  3.000
 C4P  C1    S1   C58    99.40  3.000
 C4P  H12   C1   H11   108.41  3.000
 C4P  H12   C1   C62   111.27  3.000
 C4P  H11   C1   C62   111.18  3.000
 C4P  H12   C1   S1    108.81  3.000
 C4P  H11   C1   S1    109.17  3.000
 C4P  C62   C1   S1    107.96  3.000
 C4P  C63   C62  C67   118.98  3.000
 C4P  C63   C62  C1    120.49  3.000
 C4P  C67   C62  C1    120.50  3.000
 C4P  H67   C67  C66   119.81  3.000
 C4P  H67   C67  C62   119.64  3.000
 C4P  C66   C67  C62   120.55  3.000
 C4P  H66   C66  C65   120.04  3.000
 C4P  H66   C66  C67   119.85  3.000
 C4P  C65   C66  C67   120.11  3.000
 C4P  H65   C65  C64   120.17  3.000
 C4P  H65   C65  C66   120.12  3.000
 C4P  C64   C65  C66   119.70  3.000
 C4P  H64   C64  C63   119.80  3.000
 C4P  H64   C64  C65   120.13  3.000
 C4P  C63   C64  C65   120.07  3.000
 C4P  H63   C63  C64   119.87  3.000
 C4P  H63   C63  C62   119.55  3.000
 C4P  C64   C63  C62   120.59  3.000
 C4P  H472  C47  H471  106.93  3.000
 C4P  H472  C47  C48   110.09  3.000
 C4P  H471  C47  C48   110.75  3.000
 C4P  H472  C47  C44   108.60  3.000
 C4P  H471  C47  C44   109.22  3.000
 C4P  C48   C47  C44   111.13  3.000
 C4P  C50   C48  C49   118.58  3.000
 C4P  C50   C48  C47   120.67  3.000
 C4P  C49   C48  C47   120.69  3.000
 C4P  H49   C49  C51   119.60  3.000
 C4P  H49   C49  C48   119.55  3.000
 C4P  C51   C49  C48   120.85  3.000
 C4P  H51   C51  C53   120.14  3.000
 C4P  H51   C51  C49   119.80  3.000
 C4P  C53   C51  C49   120.06  3.000
 C4P  H53   C53  C52   120.21  3.000
 C4P  H53   C53  C51   120.22  3.000
 C4P  C52   C53  C51   119.56  3.000
 C4P  H52   C52  C50   119.83  3.000
 C4P  H52   C52  C53   120.04  3.000
 C4P  C50   C52  C53   120.13  3.000
 C4P  H50   C50  C52   119.63  3.000
 C4P  H50   C50  C48   119.54  3.000
 C4P  C52   C50  C48   120.82  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
 C4P  CONST_01  C65   C66  C67  C62    0.00   0.0  0
 C4P  CONST_02  C65   C64  C63  C62    0.00   0.0  0
 C4P  CONST_03  C64   C63  C62  C67    0.00   0.0  0
 C4P  CONST_04  C64   C65  C66  C67    0.00   0.0  0
 C4P  CONST_05  C63   C62  C67  C66    0.00   0.0  0
 C4P  CONST_06  C63   C64  C65  C66    0.00   0.0  0
 C4P  CONST_07  C53   C51  C49  C48    0.00   0.0  0
 C4P  CONST_08  C53   C52  C50  C48    0.00   0.0  0
 C4P  CONST_09  C52   C50  C48  C49    0.00   0.0  0
 C4P  CONST_10  C52   C53  C51  C49    0.00   0.0  0
 C4P  CONST_11  C50   C48  C49  C51    0.00   0.0  0
 C4P  CONST_12  C50   C52  C53  C51    0.00   0.0  0
 C4P  CONST_13  C66   C67  C62  C1   180.00   0.0  0
 C4P  CONST_14  C64   C63  C62  C1   180.00   0.0  0
 C4P  CONST_15  C51   C49  C48  C47  180.00   0.0  0
 C4P  CONST_16  C52   C50  C48  C47  180.00   0.0  0
 C4P  CONST_17  H66   C66  C67  C62  180.00   0.0  0
 C4P  CONST_18  H64   C64  C63  C62  180.00   0.0  0
 C4P  CONST_19  H63   C63  C62  C67  180.00   0.0  0
 C4P  CONST_20  H65   C65  C66  C67  180.00   0.0  0
 C4P  CONST_21  H67   C67  C66  C65  180.00   0.0  0
 C4P  CONST_22  H51   C51  C49  C48  180.00   0.0  0
 C4P  CONST_23  H52   C52  C50  C48  180.00   0.0  0
 C4P  CONST_24  H50   C50  C48  C49  180.00   0.0  0
 C4P  CONST_25  H53   C53  C51  C49  180.00   0.0  0
 C4P  CONST_26  H49   C49  C51  C53  180.00   0.0  0
 C4P  CONST_29  C2    N1   C40  N43  180.00   0.0  0
 C4P  CONST_31  C44   N43  C40  N1   180.00   0.0  0
 C4P  CONST_32  H43   N43  C40  N1     0.00   0.0  0
 C4P  CONST_34  C55   N54  C45  C44  180.00   0.0  0
 C4P  CONST_35  C55   N54  C45  O46    0.00   0.0  0
 C4P  CONST_36  H54   N54  C45  C44    0.00   0.0  0
 C4P  Var_01    O4    C3   C2   N1    55.31  30.0  1
 C4P  Var_02    O4    C5   C6   N1   -54.67  30.0  1
 C4P  Var_03    C5    C6   N1   C2    50.55  30.0  1
 C4P  Var_04    C6    N1   C2   C3   -51.07  30.0  1
 C4P  Var_05    C6    C5   O4   C3    59.67  30.0  1
 C4P  Var_06    C49   C48  C47  C44   92.75  30.0  2
 C4P  Var_07    C67   C62  C1   S1    86.01  30.0  2
 C4P  Var_08    C62   C1   S1   C58  179.92  30.0  3
 C4P  Var_09    H581  C58  S1   C1   -57.14  30.0  1

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
 C4P  chir_01  C44  N43  C45  C47  positiv
 C4P  chir_02  C55  N54  C56  C58  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
 C4P  plan-1  C55  0.020
 C4P  plan-1  C56  0.020
 C4P  plan-1  O57  0.020
 C4P  plan-1  H56  0.020
 C4P  plan-2  C1   0.020
 C4P  plan-2  C62  0.020
 C4P  plan-2  C67  0.020
 C4P  plan-2  C66  0.020
 C4P  plan-2  C65  0.020
 C4P  plan-2  C64  0.020
 C4P  plan-2  C63  0.020
 C4P  plan-2  H67  0.020
 C4P  plan-2  H66  0.020
 C4P  plan-2  H65  0.020
 C4P  plan-2  H64  0.020
 C4P  plan-2  H63  0.020
 C4P  plan-3  C47  0.020
 C4P  plan-3  C48  0.020
 C4P  plan-3  C49  0.020
 C4P  plan-3  C51  0.020
 C4P  plan-3  C53  0.020
 C4P  plan-3  C52  0.020
 C4P  plan-3  C50  0.020
 C4P  plan-3  H49  0.020
 C4P  plan-3  H51  0.020
 C4P  plan-3  H53  0.020
 C4P  plan-3  H52  0.020
 C4P  plan-3  H50  0.020
 C4P  plan-4  N43  0.020
 C4P  plan-4  C40  0.020
 C4P  plan-4  O41  0.020
 C4P  plan-4  N1   0.020
 C4P  plan-4  C2   0.020
 C4P  plan-4  C6   0.020
 C4P  plan-4  C44  0.020
 C4P  plan-4  H43  0.020
 C4P  plan-5  C44  0.020
 C4P  plan-5  C45  0.020
 C4P  plan-5  O46  0.020
 C4P  plan-5  N54  0.020
 C4P  plan-5  C55  0.020
 C4P  plan-5  H54  0.020

