# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 10:52:53 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: ethyl (4R)-4-[(tert-butoxycarbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
#
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
 G74  G74  'ethyl (4R)-4-[(tert-butoxycarbonyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate'  ligand  51  23  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G74
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
 G74  O88   O  O     0  -0.455   4.1479  -0.2717  -0.7601
 G74  C84   C  C     0   0.607   3.5584   0.5645  -0.1210
 G74  O86   O  O2    0  -0.460   4.1470   1.6301   0.4064
 G74  C3    C  CH2   0  -0.179   5.5592   1.7931   0.2022
 G74  C5    C  CH3   0  -0.690   5.9776   3.0801   0.8707
 G74  C82   C  CH2   0  -0.576   2.0842   0.5433   0.1843
 G74  C63   C  CH2   0  -0.449   1.3513  -0.6006  -0.4971
 G74  C57   C  CH1   0  -0.080  -0.1328  -0.6434  -0.1445
 G74  C59   C  CH2   0  -0.415  -0.8686  -1.7953  -0.8395
 G74  C61   C  CH1   0  -0.428  -0.3494  -3.2050  -0.5859
 G74  C73   C  CH2   0  -0.451  -1.0927  -4.2774  -1.3859
 G74  C71   C  CH2   0  -0.260  -0.9535  -5.5383  -0.5338
 G74  N69   N  NH1   0  -0.628  -0.8412  -4.9895   0.8009
 G74  C65   C  C     0   0.570  -0.4717  -3.6990   0.8484
 G74  O66   O  O     0  -0.491  -0.2551  -3.0561   1.8645
 G74  N49   N  NH1   0  -0.660  -0.7540   0.6177  -0.5034
 G74  C39   C  C     0   0.758  -1.7859   1.1501   0.1851
 G74  O47   O  O     0  -0.517  -2.2199   0.7034   1.2281
 G74  O37   O  O2    0  -0.507  -2.2381   2.2399  -0.4389
 G74  C1    C  CT    0   0.192  -3.3564   3.0209   0.0578
 G74  C2    C  CH3   0  -0.671  -3.0465   3.6198   1.4252
 G74  C4    C  CH3   0  -0.658  -3.4770   4.1353  -0.9750
 G74  C6    C  CH3   0  -0.672  -4.6348   2.1908   0.0762
 G74  H821  H  HCH2  0   0.277   1.9632   0.4809   1.2711
 G74  H822  H  HCH2  0   0.275   1.6626   1.5102  -0.1008
 G74  H31C  H  HCH2  0   0.234   6.0935   0.9408   0.6269
 G74  H32C  H  HCH2  0   0.234   5.7747   1.8242  -0.8676
 G74  H51C  H  HCH3  0   0.236   5.4662   3.9410   0.4400
 G74  H52C  H  HCH3  0   0.236   5.7828   3.0592   1.9429
 G74  H53C  H  HCH3  0   0.239   7.0486   3.2227   0.7294
 G74  H631  H  HCH2  0   0.234   1.4693  -0.5321  -1.5835
 G74  H632  H  HCH2  0   0.249   1.8050  -1.5463  -0.1983
 G74  H57   H  HCH1  0   0.256  -0.2328  -0.7590   0.9341
 G74  H591  H  HCH2  0   0.241  -1.9239  -1.7494  -0.5540
 G74  H592  H  HCH2  0   0.234  -0.8374  -1.6201  -1.9203
 G74  H49   H  HNH1  0   0.389  -0.5513   0.9964  -1.4167
 G74  H61   H  HCH1  0   0.282   0.7176  -3.2593  -0.8356
 G74  H731  H  HCH2  0   0.243  -2.1473  -4.0055  -1.4742
 G74  H732  H  HCH2  0   0.256  -0.6981  -4.4092  -2.3918
 G74  H711  H  HCH2  0   0.251  -1.8149  -6.2004  -0.6149
 G74  H712  H  HCH2  0   0.235  -0.0619  -6.1128  -0.8021
 G74  H69   H  HNH1  0   0.395  -0.8760  -5.5645   1.6284
 G74  H21C  H  HCH3  0   0.234  -2.0896   4.1448   1.4125
 G74  H22C  H  HCH3  0   0.232  -3.8160   4.3500   1.6793
 G74  H23C  H  HCH3  0   0.247  -3.0237   2.8710   2.2131
 G74  H41C  H  HCH3  0   0.237  -3.6512   3.7338  -1.9744
 G74  H42C  H  HCH3  0   0.229  -4.3160   4.7849  -0.7267
 G74  H43C  H  HCH3  0   0.236  -2.5756   4.7493  -1.0016
 G74  H61C  H  HCH3  0   0.247  -4.6127   1.4098   0.8328
 G74  H62C  H  HCH3  0   0.232  -5.4824   2.8426   0.2919
 G74  H63C  H  HCH3  0   0.233  -4.8154   1.7320  -0.8975

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
 G74  O88  C84   double  1.206  0.020  1.206
 G74  C84  O86   single  1.327  0.020  1.327
 G74  C84  C82   single  1.506  0.020  1.506
 G74  O86  C3    single  1.436  0.020  1.436
 G74  C3   C5    single  1.509  0.020  1.509
 G74  C82  C63   single  1.520  0.020  1.520
 G74  C63  C57   single  1.526  0.020  1.526
 G74  C57  C59   single  1.533  0.020  1.533
 G74  C57  N49   single  1.451  0.020  1.451
 G74  C59  C61   single  1.524  0.020  1.524
 G74  C61  C73   single  1.530  0.020  1.530
 G74  C61  C65   single  1.522  0.020  1.522
 G74  C73  C71   single  1.528  0.020  1.528
 G74  C71  N69   single  1.447  0.020  1.447
 G74  N69  C65   single  1.343  0.020  1.343
 G74  C65  O66   double  1.222  0.020  1.222
 G74  N49  C39   single  1.350  0.020  1.350
 G74  C39  O47   double  1.215  0.020  1.215
 G74  C39  O37   single  1.335  0.020  1.335
 G74  O37  C1    single  1.452  0.020  1.452
 G74  C1   C2    single  1.525  0.020  1.525
 G74  C1   C4    single  1.524  0.020  1.524
 G74  C1   C6    single  1.524  0.020  1.524
 G74  C82  H821  single  0.970  0.020  1.090
 G74  C82  H822  single  0.970  0.020  1.090
 G74  C3   H31C  single  0.970  0.020  1.090
 G74  C3   H32C  single  0.970  0.020  1.090
 G74  C5   H51C  single  0.970  0.020  1.090
 G74  C5   H52C  single  0.970  0.020  1.090
 G74  C5   H53C  single  0.970  0.020  1.090
 G74  C63  H631  single  0.970  0.020  1.090
 G74  C63  H632  single  0.970  0.020  1.090
 G74  C57  H57   single  0.970  0.020  1.090
 G74  C59  H591  single  0.970  0.020  1.090
 G74  C59  H592  single  0.970  0.020  1.090
 G74  N49  H49   single  0.860  0.020  1.020
 G74  C61  H61   single  0.970  0.020  1.090
 G74  C73  H731  single  0.970  0.020  1.090
 G74  C73  H732  single  0.970  0.020  1.090
 G74  C71  H711  single  0.970  0.020  1.090
 G74  C71  H712  single  0.970  0.020  1.090
 G74  N69  H69   single  0.860  0.020  1.020
 G74  C2   H21C  single  0.970  0.020  1.090
 G74  C2   H22C  single  0.970  0.020  1.090
 G74  C2   H23C  single  0.970  0.020  1.090
 G74  C4   H41C  single  0.970  0.020  1.090
 G74  C4   H42C  single  0.970  0.020  1.090
 G74  C4   H43C  single  0.970  0.020  1.090
 G74  C6   H61C  single  0.970  0.020  1.090
 G74  C6   H62C  single  0.970  0.020  1.090
 G74  C6   H63C  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
 G74  C82   C84  O86   111.41  3.000
 G74  C82   C84  O88   125.19  3.000
 G74  O86   C84  O88   123.40  3.000
 G74  C3    O86  C84   118.10  3.000
 G74  H32C  C3   H31C  107.86  3.000
 G74  H32C  C3   C5    110.80  3.000
 G74  H31C  C3   C5    110.96  3.000
 G74  H32C  C3   O86   109.68  3.000
 G74  H31C  C3   O86   109.71  3.000
 G74  C5    C3   O86   107.84  3.000
 G74  H53C  C5   H52C  107.80  3.000
 G74  H53C  C5   H51C  107.85  3.000
 G74  H52C  C5   H51C  108.66  3.000
 G74  H53C  C5   C3    109.06  3.000
 G74  H52C  C5   C3    111.70  3.000
 G74  H51C  C5   C3    111.62  3.000
 G74  H822  C82  H821  105.47  3.000
 G74  H822  C82  C63   111.28  3.000
 G74  H821  C82  C63   110.41  3.000
 G74  H822  C82  C84   108.20  3.000
 G74  H821  C82  C84   108.07  3.000
 G74  C63   C82  C84   113.07  3.000
 G74  H632  C63  H631  106.34  3.000
 G74  H632  C63  C57   108.47  3.000
 G74  H631  C63  C57   109.63  3.000
 G74  H632  C63  C82   109.22  3.000
 G74  H631  C63  C82   110.23  3.000
 G74  C57   C63  C82   112.73  3.000
 G74  H57   C57  N49   107.33  3.000
 G74  H57   C57  C59   108.96  3.000
 G74  N49   C57  C59   109.59  3.000
 G74  H57   C57  C63   108.73  3.000
 G74  N49   C57  C63   109.56  3.000
 G74  C59   C57  C63   112.52  3.000
 G74  H592  C59  H591  106.15  3.000
 G74  H592  C59  C61   107.61  3.000
 G74  H591  C59  C61   108.91  3.000
 G74  H592  C59  C57   108.26  3.000
 G74  H591  C59  C57   108.24  3.000
 G74  C61   C59  C57   117.14  3.000
 G74  H61   C61  C65   106.06  3.000
 G74  H61   C61  C73   108.58  3.000
 G74  C65   C61  C73   103.08  3.000
 G74  H61   C61  C59   109.83  3.000
 G74  C65   C61  C59   115.45  3.000
 G74  C73   C61  C59   113.32  3.000
 G74  H732  C73  H731  107.78  3.000
 G74  H732  C73  C71   112.48  3.000
 G74  H731  C73  C71   109.77  3.000
 G74  H732  C73  C61   113.07  3.000
 G74  H731  C73  C61   109.67  3.000
 G74  C71   C73  C61   104.03  3.000
 G74  H712  C71  H711  107.88  3.000
 G74  H712  C71  N69   111.22  3.000
 G74  H711  C71  N69   111.12  3.000
 G74  H712  C71  C73   111.76  3.000
 G74  H711  C71  C73   112.82  3.000
 G74  N69   C71  C73   102.03  3.000
 G74  H69   N69  C65   121.89  3.000
 G74  H69   N69  C71   122.54  3.000
 G74  C65   N69  C71   114.73  3.000
 G74  O66   C65  N69   125.72  3.000
 G74  O66   C65  C61   126.78  3.000
 G74  N69   C65  C61   107.49  3.000
 G74  H49   N49  C39   117.85  3.000
 G74  H49   N49  C57   117.64  3.000
 G74  C39   N49  C57   122.95  3.000
 G74  O37   C39  O47   125.49  3.000
 G74  O37   C39  N49   110.03  3.000
 G74  O47   C39  N49   124.47  3.000
 G74  C1    O37  C39   122.71  3.000
 G74  C6    C1   C4    109.87  3.000
 G74  C6    C1   C2    111.93  3.000
 G74  C4    C1   C2    109.67  3.000
 G74  C6    C1   O37   110.93  3.000
 G74  C4    C1   O37   102.86  3.000
 G74  C2    C1   O37   111.20  3.000
 G74  H23C  C2   H22C  107.89  3.000
 G74  H23C  C2   H21C  108.74  3.000
 G74  H22C  C2   H21C  107.41  3.000
 G74  H23C  C2   C1    112.56  3.000
 G74  H22C  C2   C1    109.18  3.000
 G74  H21C  C2   C1    110.89  3.000
 G74  H43C  C4   H42C  107.82  3.000
 G74  H43C  C4   H41C  108.46  3.000
 G74  H42C  C4   H41C  107.77  3.000
 G74  H43C  C4   C1    111.26  3.000
 G74  H42C  C4   C1    110.02  3.000
 G74  H41C  C4   C1    111.36  3.000
 G74  H63C  C6   H62C  107.39  3.000
 G74  H63C  C6   H61C  108.79  3.000
 G74  H62C  C6   H61C  107.90  3.000
 G74  H63C  C6   C1    110.91  3.000
 G74  H62C  C6   C1    109.19  3.000
 G74  H61C  C6   C1    112.49  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
 G74  CONST_01  C71   N69  C65  C61    0.00   0.0  0
 G74  CONST_02  O66   C65  N69  C71  180.00   0.0  0
 G74  CONST_03  H69   N69  C65  C61  180.00   0.0  0
 G74  Var_01    N69   C71  C73  C61   28.25  30.0  1
 G74  Var_02    C65   N69  C71  C73  -19.95  30.0  1
 G74  Var_03    C63   C82  C84  O88   -4.80  30.0  3
 G74  Var_04    C5    C3   O86  C84  178.95  30.0  3
 G74  Var_05    C57   C63  C82  C84  178.03  30.0  3
 G74  Var_06    C82   C84  O86  C3   179.98  30.0  1
 G74  Var_07    O47   C39  N49  C57    6.85  30.0  2
 G74  Var_08    C2    C1   O37  C39   62.45  30.0  3
 G74  Var_09    H51C  C5   C3   O86  -61.05  30.0  3
 G74  Var_10    H21C  C2   C1   O37   50.88  30.0  3
 G74  Var_11    H41C  C4   C1   O37   58.86  30.0  3
 G74  Var_12    H61C  C6   C1   O37   69.61  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
 G74  chir_01  C57  C63  C59  N49  positiv
 G74  chir_02  C61  C59  C73  C65  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
 G74  plan-1  C61  0.020
 G74  plan-1  C71  0.020
 G74  plan-1  N69  0.020
 G74  plan-1  C65  0.020
 G74  plan-1  O66  0.020
 G74  plan-1  H69  0.020
 G74  plan-2  O88  0.020
 G74  plan-2  C84  0.020
 G74  plan-2  O86  0.020
 G74  plan-2  C82  0.020
 G74  plan-3  N49  0.020
 G74  plan-3  C39  0.020
 G74  plan-3  O47  0.020
 G74  plan-3  O37  0.020

