# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 23 12:03:32 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: (1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCCc1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)[S](O)(=O)=O
#
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
 B3G  B3G  '(1R,2S)-2-[(N-{[2-(3-chlorophenyl)ethoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid'  ligand  66  35  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_B3G
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
 B3G  C12  C   CR5    0   0.545   2.3331   2.7730  -0.2733
 B3G  C14  C   CH2    0  -0.259   3.8231   4.5944  -0.1811
 B3G  C15  C   CH2    0  -0.471   4.0831   3.8343  -1.4821
 B3G  O01  O   O      0  -0.514  -1.5139   0.4238   1.3026
 B3G  N03  N   NH1    0  -0.646  -0.5392  -0.9116  -0.2690
 B3G  C04  C   CH1    0  -0.238   0.7494  -1.0532   0.3512
 B3G  N06  N   NH1    0  -0.654   3.0284  -0.4158  -0.0608
 B3G  C07  C   CH1    0  -0.144   4.2137   0.0204  -0.7619
 B3G  C08  C   CH1    0  -0.150   5.3844  -0.9187  -0.4255
 B3G  O09  O   OH1    0  -0.639   5.0564  -2.2406  -0.7164
 B3G  C10  C   CH2    0  -0.417   4.5123   1.5038  -0.5636
 B3G  C11  C   CR15   0  -0.401   3.4867   2.4469  -1.2217
 B3G  N13  N   NR15   0  -0.618   2.6066   3.9666   0.2844
 B3G  O16  O   O      0  -0.474   1.3476   2.0937  -0.0355
 B3G  O17  O   O      0  -0.488   1.6467  -0.6403  -1.8456
 B3G  C18  C   CH2    0  -0.407   1.0045  -2.4928   0.8247
 B3G  C20  C   CH3    0  -0.652   0.2787  -4.4904   2.1292
 B3G  C21  C   CH3    0  -0.664   0.1793  -2.2285   3.2048
 B3G  O22  O   O2     0  -0.489  -2.5406  -0.0684  -0.6393
 B3G  C23  C   CH2    0  -0.143  -3.6813   0.6910  -0.2462
 B3G  C24  C   CH2    0  -0.550  -4.6950   0.6043  -1.3756
 B3G  C25  C   CR6    0   0.100  -5.9241   1.3958  -1.0241
 B3G  C26  C   CR16   0  -0.262  -6.9774   0.7880  -0.3465
 B3G  C27  C   CR6    0  -0.020  -8.0879   1.5357   0.0113
 B3G  CL1  CL  CL     0  -0.132  -9.3960   0.7586   0.8464
 B3G  C29  C   CR16   0  -0.231  -8.1799   2.8860  -0.2859
 B3G  C30  C   CR16   0  -0.244  -7.1274   3.4881  -0.9610
 B3G  C31  C   CR16   0  -0.292  -6.0098   2.7522  -1.3265
 B3G  S    S   S      0   1.385   5.9774  -0.8063   1.3113
 B3G  H1   H   HCH2   0   0.236   4.6382   4.4699   0.5377
 B3G  H2   H   HCH2   0   0.253   3.6790   5.6629  -0.3398
 B3G  H3   H   HCH2   0   0.256   3.5467   4.3197  -2.2995
 B3G  H4   H   HCH2   0   0.252   5.1391   3.8049  -1.7472
 B3G  H5   H   HCH1   0   0.222  -0.9826  -2.8779   1.5286
 B3G  H6   H   HNH1   0   0.392  -0.6378  -1.2627  -1.2092
 B3G  H7   H   HCH1   0   0.281   0.7879  -0.3702   1.1999
 B3G  H8   H   HNH1   0   0.400   3.0832  -0.3886   0.9483
 B3G  H9   H   HCH1   0   0.276   4.0264  -0.1392  -1.8265
 B3G  H10  H   HCH1   0   0.276   6.2453  -0.6470  -1.0423
 B3G  H11  H   HOH1   0   0.446   4.2047  -2.4384  -0.3070
 B3G  H12  H   HCH2   0   0.246   4.6226   1.7390   0.4969
 B3G  H13  H   HCH2   0   0.246   5.4869   1.7039  -1.0159
 B3G  H14  H   HCR5   0   0.271   3.1045   1.9934  -2.1382
 B3G  H15  H   HNR5   0   0.394   2.0383   4.3550   1.0209
 B3G  H16  H   HCH2   0   0.222   2.0265  -2.5604   1.2134
 B3G  H17  H   HCH2   0   0.238   0.9640  -3.1551  -0.0471
 B3G  H18  H   HCH3   0   0.227  -0.4054  -4.8852   2.8820
 B3G  H19  H   HCH3   0   0.225   0.1350  -5.0663   1.2134
 B3G  H20  H   HCH3   0   0.214   1.2971  -4.6742   2.4801
 B3G  H21  H   HCH3   0   0.233  -0.0872  -1.1777   3.0947
 B3G  H22  H   HCH3   0   0.228  -0.4734  -2.6483   3.9723
 B3G  H23  H   HCH3   0   0.211   1.2035  -2.2804   3.5829
 B3G  H24  H   HCH2   0   0.235  -4.1079   0.2911   0.6773
 B3G  H25  H   HCH2   0   0.235  -3.4032   1.7323  -0.0652
 B3G  H26  H   HCH2   0   0.262  -4.2524   0.9902  -2.2966
 B3G  H27  H   HCH2   0   0.261  -4.9590  -0.4405  -1.5530
 B3G  H28  H   HCR6   0   0.274  -6.9309  -0.2665  -0.1039
 B3G  H29  H   HCR6   0   0.279  -9.0525   3.4570   0.0001
 B3G  H30  H   HCR6   0   0.268  -7.1862   4.5408  -1.2042
 B3G  H31  H   HCR6   0   0.258  -5.1979   3.2360  -1.8555
 B3G  O1   O   OS     0  -0.761   4.7602  -0.9256   2.1521
 B3G  O3   O   OS    -1  -0.750   6.8969  -1.9439   1.4768
 B3G  O2   O   OS     0  -0.747   6.6447   0.5031   1.4345
 B3G  C05  C   C      0   0.590   1.8399  -0.6521  -0.6413
 B3G  C02  C   C      0   0.756  -1.5187  -0.1336   0.2248
 B3G  C19  C   CH1    0  -0.233   0.0413  -3.0013   1.8966

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
 B3G  CL1  C27  single    1.736  0.020  1.736
 B3G  C20  C19  single    1.526  0.020  1.526
 B3G  C19  C21  single    1.526  0.020  1.526
 B3G  C19  C18  single    1.528  0.020  1.528
 B3G  C27  C29  aromatic  1.386  0.020  1.386
 B3G  C27  C26  aromatic  1.386  0.020  1.386
 B3G  C29  C30  aromatic  1.388  0.020  1.388
 B3G  C18  C04  single    1.537  0.020  1.537
 B3G  C26  C25  aromatic  1.392  0.020  1.392
 B3G  C30  C31  aromatic  1.387  0.020  1.387
 B3G  N03  C04  single    1.437  0.020  1.437
 B3G  N03  C02  single    1.345  0.020  1.345
 B3G  C04  C05  single    1.528  0.020  1.528
 B3G  C25  C31  aromatic  1.392  0.020  1.392
 B3G  C25  C24  single    1.504  0.020  1.504
 B3G  O22  C02  single    1.340  0.020  1.340
 B3G  O22  C23  single    1.426  0.020  1.426
 B3G  C02  O01  double    1.213  0.020  1.213
 B3G  C05  O17  double    1.220  0.020  1.220
 B3G  C05  N06  single    1.344  0.020  1.344
 B3G  C24  C23  single    1.520  0.020  1.520
 B3G  N06  C07  single    1.444  0.020  1.444
 B3G  O09  C08  single    1.393  0.020  1.393
 B3G  S    C08  single    1.839  0.020  1.839
 B3G  C07  C08  single    1.538  0.020  1.538
 B3G  C07  C10  single    1.526  0.020  1.526
 B3G  C10  C11  single    1.541  0.020  1.541
 B3G  C11  C15  single    1.532  0.020  1.532
 B3G  C11  C12  single    1.529  0.020  1.529
 B3G  C15  C14  single    1.529  0.020  1.529
 B3G  C14  N13  single    1.446  0.020  1.446
 B3G  C12  O16  double    1.220  0.020  1.220
 B3G  C12  N13  single    1.346  0.020  1.346
 B3G  C14  H1   single    0.970  0.020  1.090
 B3G  C14  H2   single    0.970  0.020  1.090
 B3G  C15  H3   single    0.970  0.020  1.090
 B3G  C15  H4   single    0.970  0.020  1.090
 B3G  C19  H5   single    0.970  0.020  1.090
 B3G  N03  H6   single    0.860  0.020  1.020
 B3G  C04  H7   single    0.970  0.020  1.090
 B3G  N06  H8   single    0.860  0.020  1.020
 B3G  C07  H9   single    0.970  0.020  1.090
 B3G  C08  H10  single    0.970  0.020  1.090
 B3G  O09  H11  single    0.850  0.020  0.980
 B3G  C10  H12  single    0.970  0.020  1.090
 B3G  C10  H13  single    0.970  0.020  1.090
 B3G  C11  H14  single    0.970  0.020  1.090
 B3G  N13  H15  single    0.860  0.020  1.020
 B3G  C18  H16  single    0.970  0.020  1.090
 B3G  C18  H17  single    0.970  0.020  1.090
 B3G  C20  H18  single    0.970  0.020  1.090
 B3G  C20  H19  single    0.970  0.020  1.090
 B3G  C20  H20  single    0.970  0.020  1.090
 B3G  C21  H21  single    0.970  0.020  1.090
 B3G  C21  H22  single    0.970  0.020  1.090
 B3G  C21  H23  single    0.970  0.020  1.090
 B3G  C23  H24  single    0.970  0.020  1.090
 B3G  C23  H25  single    0.970  0.020  1.090
 B3G  C24  H26  single    0.970  0.020  1.090
 B3G  C24  H27  single    0.970  0.020  1.090
 B3G  C26  H28  single    0.930  0.020  1.080
 B3G  C29  H29  single    0.930  0.020  1.080
 B3G  C30  H30  single    0.930  0.020  1.080
 B3G  C31  H31  single    0.930  0.020  1.080
 B3G  S    O1   deloc     1.484  0.020  1.484
 B3G  S    O3   deloc     1.472  0.020  1.472
 B3G  S    O2   deloc     1.475  0.020  1.475

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
 B3G  O16  C12  N13  125.25  3.000
 B3G  N13  C12  C11  107.04  3.000
 B3G  O16  C12  C11  127.70  3.000
 B3G  H2   C14  H1   107.81  3.000
 B3G  H2   C14  N13  111.18  3.000
 B3G  H1   C14  N13  111.47  3.000
 B3G  H2   C14  C15  112.70  3.000
 B3G  H1   C14  C15  112.07  3.000
 B3G  N13  C14  C15  101.60  3.000
 B3G  H4   C15  H3   107.83  3.000
 B3G  H4   C15  C11  113.22  3.000
 B3G  H3   C15  C11  109.79  3.000
 B3G  H4   C15  C14  112.67  3.000
 B3G  H3   C15  C14  109.43  3.000
 B3G  C11  C15  C14  103.85  3.000
 B3G  H6   N03  C04  117.11  3.000
 B3G  H6   N03  C02  118.20  3.000
 B3G  C04  N03  C02  123.48  3.000
 B3G  H7   C04  C18  109.95  3.000
 B3G  H7   C04  C05  108.42  3.000
 B3G  C18  C04  C05  109.12  3.000
 B3G  H7   C04  N03  107.82  3.000
 B3G  C05  C04  N03  109.49  3.000
 B3G  C18  C04  N03  111.97  3.000
 B3G  H8   N06  C07  115.59  3.000
 B3G  H8   N06  C05  118.94  3.000
 B3G  C07  N06  C05  124.70  3.000
 B3G  H9   C07  C10  107.58  3.000
 B3G  H9   C07  C08  104.74  3.000
 B3G  C10  C07  C08  114.59  3.000
 B3G  H9   C07  N06  106.75  3.000
 B3G  C10  C07  N06  113.02  3.000
 B3G  C08  C07  N06  109.51  3.000
 B3G  H10  C08  S    105.30  3.000
 B3G  H10  C08  O09  107.66  3.000
 B3G  S    C08  O09  109.35  3.000
 B3G  H10  C08  C07  108.92  3.000
 B3G  S    C08  C07  114.51  3.000
 B3G  O09  C08  C07  110.76  3.000
 B3G  H11  O09  C08  108.28  3.000
 B3G  H13  C10  H12  105.82  3.000
 B3G  H13  C10  C11  107.74  3.000
 B3G  H12  C10  C11  110.50  3.000
 B3G  H13  C10  C07  107.38  3.000
 B3G  H12  C10  C07  110.81  3.000
 B3G  C11  C10  C07  114.15  3.000
 B3G  H14  C11  C10  109.72  3.000
 B3G  H14  C11  C15  111.70  3.000
 B3G  C10  C11  C15  111.57  3.000
 B3G  H14  C11  C12  110.20  3.000
 B3G  C15  C11  C12  101.89  3.000
 B3G  C10  C11  C12  111.58  3.000
 B3G  H15  N13  C14  122.83  3.000
 B3G  H15  N13  C12  122.01  3.000
 B3G  C14  N13  C12  115.01  3.000
 B3G  H17  C18  H16  106.23  3.000
 B3G  H17  C18  C04  108.36  3.000
 B3G  H16  C18  C04  108.79  3.000
 B3G  H17  C18  C19  109.49  3.000
 B3G  H16  C18  C19  108.58  3.000
 B3G  C04  C18  C19  115.04  3.000
 B3G  H20  C20  H19  107.66  3.000
 B3G  H20  C20  H18  107.57  3.000
 B3G  H19  C20  H18  107.79  3.000
 B3G  H20  C20  C19  110.98  3.000
 B3G  H19  C20  C19  111.51  3.000
 B3G  H18  C20  C19  111.14  3.000
 B3G  H23  C21  H22  107.39  3.000
 B3G  H23  C21  H21  108.06  3.000
 B3G  H22  C21  H21  107.20  3.000
 B3G  H23  C21  C19  110.93  3.000
 B3G  H22  C21  C19  110.74  3.000
 B3G  H21  C21  C19  112.31  3.000
 B3G  C23  O22  C02  117.29  3.000
 B3G  H25  C23  H24  107.93  3.000
 B3G  H25  C23  C24  110.31  3.000
 B3G  H24  C23  C24  110.28  3.000
 B3G  H25  C23  O22  110.46  3.000
 B3G  H24  C23  O22  110.51  3.000
 B3G  C24  C23  O22  107.36  3.000
 B3G  H27  C24  H26  107.40  3.000
 B3G  H27  C24  C25  110.12  3.000
 B3G  H26  C24  C25  110.02  3.000
 B3G  H27  C24  C23  109.66  3.000
 B3G  H26  C24  C23  109.64  3.000
 B3G  C25  C24  C23  109.96  3.000
 B3G  C31  C25  C26  118.98  3.000
 B3G  C31  C25  C24  120.82  3.000
 B3G  C26  C25  C24  120.16  3.000
 B3G  H28  C26  C27  120.13  3.000
 B3G  H28  C26  C25  120.11  3.000
 B3G  C27  C26  C25  119.76  3.000
 B3G  C29  C27  CL1  119.30  3.000
 B3G  C29  C27  C26  121.58  3.000
 B3G  CL1  C27  C26  119.12  3.000
 B3G  H29  C29  C30  120.76  3.000
 B3G  H29  C29  C27  120.76  3.000
 B3G  C30  C29  C27  118.48  3.000
 B3G  H30  C30  C31  120.04  3.000
 B3G  H30  C30  C29  119.36  3.000
 B3G  C31  C30  C29  120.60  3.000
 B3G  H31  C31  C30  119.72  3.000
 B3G  H31  C31  C25  119.67  3.000
 B3G  C30  C31  C25  120.61  3.000
 B3G  O2   S    O3   113.21  3.000
 B3G  O2   S    O1   113.27  3.000
 B3G  O3   S    O1   112.73  3.000
 B3G  O2   S    C08  106.21  3.000
 B3G  O3   S    C08  105.09  3.000
 B3G  O1   S    C08  105.41  3.000
 B3G  O17  C05  N06  124.40  3.000
 B3G  N06  C05  C04  113.38  3.000
 B3G  O17  C05  C04  122.06  3.000
 B3G  O22  C02  N03  110.30  3.000
 B3G  O22  C02  O01  123.60  3.000
 B3G  N03  C02  O01  126.09  3.000
 B3G  H5   C19  C21  108.40  3.000
 B3G  H5   C19  C20  107.86  3.000
 B3G  C21  C19  C20  110.46  3.000
 B3G  H5   C19  C18  108.43  3.000
 B3G  C21  C19  C18  112.08  3.000
 B3G  C20  C19  C18  109.49  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
 B3G  CONST_01  C29  C27  C26  C25     0.00   0.0  0
 B3G  CONST_02  C29  C30  C31  C25     0.00   0.0  0
 B3G  CONST_03  C30  C29  C27  C26     0.00   0.0  0
 B3G  CONST_04  C30  C31  C25  C26     0.00   0.0  0
 B3G  CONST_05  C31  C30  C29  C27     0.00   0.0  0
 B3G  CONST_06  C31  C25  C26  C27     0.00   0.0  0
 B3G  CONST_07  C11  C12  N13  C14     0.00   0.0  0
 B3G  CONST_08  C27  C26  C25  C24   180.00   0.0  0
 B3G  CONST_09  C30  C31  C25  C24   180.00   0.0  0
 B3G  CONST_10  CL1  C27  C26  C25   180.00   0.0  0
 B3G  CONST_11  C30  C29  C27  CL1   180.00   0.0  0
 B3G  CONST_12  O16  C12  N13  C14   180.00   0.0  0
 B3G  CONST_13  H30  C30  C31  C25   180.00   0.0  0
 B3G  CONST_14  H29  C29  C27  C26   180.00   0.0  0
 B3G  CONST_15  H31  C31  C25  C26   180.00   0.0  0
 B3G  CONST_16  H28  C26  C27  C29   180.00   0.0  0
 B3G  CONST_17  H15  N13  C12  C11   180.00   0.0  0
 B3G  CONST_18  C07  N06  C05  C04   180.00   0.0  0
 B3G  CONST_19  O17  C05  N06  C07     0.00   0.0  0
 B3G  CONST_20  H8   N06  C05  C04     0.00   0.0  0
 B3G  Var_01    C15  C14  N13  C12    18.04  30.0  1
 B3G  Var_02    N13  C14  C15  C11   -30.04  30.0  1
 B3G  Var_03    C26  C25  C24  C23   -89.74  30.0  2
 B3G  Var_04    C25  C24  C23  O22  -179.66  30.0  1
 B3G  Var_05    C04  N03  C02  O01    -8.55  30.0  2
 B3G  Var_06    C24  C23  O22  C02  -179.56  30.0  3
 B3G  Var_07    C20  C19  C18  C04   172.03  30.0  2
 B3G  Var_08    H18  C20  C19  C18  -179.25  30.0  3
 B3G  Var_09    H21  C21  C19  C18    63.66  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
 B3G  chir_01  C04  C18  N03  C05  positiv
 B3G  chir_02  C07  N06  C08  C10  positiv
 B3G  chir_03  C08  S    O09  C07  negativ
 B3G  chir_04  C11  C10  C15  C12  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
 B3G  plan-1  C24  0.020
 B3G  plan-1  C25  0.020
 B3G  plan-1  C26  0.020
 B3G  plan-1  C27  0.020
 B3G  plan-1  CL1  0.020
 B3G  plan-1  C29  0.020
 B3G  plan-1  C30  0.020
 B3G  plan-1  C31  0.020
 B3G  plan-1  H28  0.020
 B3G  plan-1  H29  0.020
 B3G  plan-1  H30  0.020
 B3G  plan-1  H31  0.020
 B3G  plan-2  C04  0.020
 B3G  plan-2  N06  0.020
 B3G  plan-2  C07  0.020
 B3G  plan-2  O17  0.020
 B3G  plan-2  H8   0.020
 B3G  plan-2  C05  0.020
 B3G  plan-3  C12  0.020
 B3G  plan-3  C14  0.020
 B3G  plan-3  C11  0.020
 B3G  plan-3  N13  0.020
 B3G  plan-3  O16  0.020
 B3G  plan-3  H15  0.020
 B3G  plan-4  O01  0.020
 B3G  plan-4  N03  0.020
 B3G  plan-4  O22  0.020
 B3G  plan-4  C02  0.020

