# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 20:06:52 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: (2S)-3-methyl-2-[(2S,3R)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]([C@H]1[C@@H](CCN1C(=O)c2coc(CN3CCCC3)n2)N[S](C)(=O)=O)C(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
 151  151  '(2S)-3-methyl-2-[(2S,3R)-3-[(methylsulfonyl)amino]-1-{[2-(pyrrolidin-1-ylmethyl)-1,3-oxazol-4-yl]carbonyl}pyrrolidin-2-yl]butanoic acid'  ligand  59  30  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_151
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
 151  O3    O  O      0  -0.501   0.3247  -2.3810  -0.9931
 151  C2    C  C      0   0.505   0.5627  -1.1761  -0.9699
 151  N1    N  NT     0  -0.496  -0.3931  -0.2473  -0.8374
 151  C26   C  CH2    0  -0.268  -0.2767   1.1784  -1.1256
 151  C28   C  CH2    0  -0.458  -1.6619   1.5189  -1.6396
 151  C29   C  CH1    0  -0.141  -2.5811   0.6493  -0.7841
 151  N2    N  NC1    0  -0.743  -3.8590   0.3248  -1.3957
 151  S1    S  S      0   1.349  -5.1837   1.2684  -1.2045
 151  C3    C  CH3    0  -0.798  -4.9260   2.7601  -2.1415
 151  O1    O  OS     0  -0.675  -6.2910   0.5509  -1.8187
 151  O2    O  OS     0  -0.672  -5.2638   1.6413   0.2012
 151  C8    C  CH1    0  -0.016  -1.7707  -0.6389  -0.5195
 151  C7    C  CH1    0  -0.320  -1.8647  -1.1988   0.9133
 151  C27   C  CH1    0  -0.229  -3.3057  -1.4535   1.3797
 151  C1    C  CH3    0  -0.660  -3.9998  -2.5046   0.5154
 151  C17   C  CH3    0  -0.656  -3.3277  -1.9044   2.8400
 151  C30   C  C      0   0.427  -1.0799  -0.2898   1.8819
 151  O5    O  O      0  -0.607  -1.5181   0.8713   2.0510
 151  C4    C  CR5    0  -0.008   1.9712  -0.7388  -1.0876
 151  N3    N  N      0  -0.421   2.5065   0.4604  -0.6631
 151  C5    C  CR5    0   0.473   3.7668   0.3691  -0.8981
 151  O4    O  O      0  -0.391   4.1182  -0.8066  -1.4491
 151  C6    C  CR15   0   0.001   2.9766  -1.5111  -1.5605
 151  C9    C  CH2    0  -0.372   4.8290   1.3772  -0.6391
 151  N4    N  NR5    0  -0.431   5.8932   0.8314   0.1649
 151  C11   C  CH2    0  -0.279   7.0190   1.7383   0.3174
 151  C13   C  CH2    0  -0.466   7.8569   1.0844   1.4156
 151  C14   C  CH2    0  -0.464   6.8391   0.2580   2.2322
 151  C12   C  CH2    0  -0.284   5.5036   0.4903   1.5235
 151  O51   O  OC    -1  -0.604  -0.0685  -0.7737   2.4232
 151  H261  H  HCH2   0   0.260   0.4940   1.3739  -1.8661
 151  H262  H  HCH2   0   0.240  -0.0357   1.7433  -0.2244
 151  H281  H  HCH2   0   0.240  -1.7517   1.2348  -2.6920
 151  H282  H  HCH2   0   0.254  -1.8793   2.5840  -1.5574
 151  H29   H  HCH1   0   0.293  -2.7698   1.1342   0.1715
 151  H2    H  HNC1   0   0.410  -3.8083  -0.0970  -2.3175
 151  H3C1  H  HCH3   0   0.290  -4.7474   2.5031  -3.1832
 151  H3C2  H  HCH3   0   0.304  -5.8235   3.3709  -2.0584
 151  H3C3  H  HCH3   0   0.284  -4.0759   3.3042  -1.7378
 151  H8    H  HCH1   0   0.252  -2.0873  -1.4124  -1.2276
 151  H7    H  HCH1   0   0.211  -1.3651  -2.1711   0.8980
 151  H27   H  HCH1   0   0.217  -3.8812  -0.5255   1.3125
 151  H1C1  H  HCH3   0   0.207  -3.4324  -3.4391   0.5055
 151  H1C2  H  HCH3   0   0.220  -4.9944  -2.7288   0.9064
 151  H1C3  H  HCH3   0   0.230  -4.1267  -2.1765  -0.5157
 151  H171  H  HCH3   0   0.208  -2.7180  -2.7992   2.9883
 151  H172  H  HCH3   0   0.226  -2.9535  -1.1323   3.5129
 151  H173  H  HCH3   0   0.220  -4.3457  -2.1442   3.1535
 151  H6    H  HCR5   0   0.308   3.0334  -2.5028  -1.9766
 151  H9C1  H  HCH2   0   0.276   5.2447   1.7103  -1.5955
 151  H9C2  H  HCH2   0   0.235   4.3425   2.2520  -0.1801
 151  H111  H  HCH2   0   0.239   7.5552   1.8550  -0.6268
 151  H112  H  HCH2   0   0.198   6.6884   2.7409   0.6358
 151  H131  H  HCH2   0   0.237   8.6199   0.4375   0.9825
 151  H132  H  HCH2   0   0.236   8.3709   1.8303   2.0206
 151  H141  H  HCH2   0   0.237   7.1037  -0.7993   2.2228
 151  H142  H  HCH2   0   0.237   6.7897   0.5678   3.2753
 151  H121  H  HCH2   0   0.200   4.9542   1.3176   2.0025
 151  H122  H  HCH2   0   0.239   4.8527  -0.3865   1.5447

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
 151  O3   C2    double    1.228  0.020  1.228
 151  C2   N1    single    1.339  0.020  1.339
 151  C2   C4    single    1.480  0.020  1.480
 151  N1   C26   single    1.459  0.020  1.459
 151  N1   C8    single    1.467  0.020  1.467
 151  C26  C28   single    1.516  0.020  1.516
 151  C26  H261  single    0.970  0.020  1.090
 151  C26  H262  single    0.970  0.020  1.090
 151  C28  C29   single    1.527  0.020  1.527
 151  C28  H281  single    0.970  0.020  1.090
 151  C28  H282  single    0.970  0.020  1.090
 151  C29  N2    single    1.453  0.020  1.453
 151  C29  C8    single    1.545  0.020  1.545
 151  C29  H29   single    0.970  0.020  1.090
 151  N2   S1    single    1.638  0.020  1.638
 151  N2   H2    single    0.890  0.020  1.040
 151  S1   C3    single    1.780  0.020  1.780
 151  S1   O1    double    1.455  0.020  1.455
 151  S1   O2    double    1.457  0.020  1.457
 151  C3   H3C1  single    0.970  0.020  1.090
 151  C3   H3C2  single    0.970  0.020  1.090
 151  C3   H3C3  single    0.970  0.020  1.090
 151  C8   C7    single    1.541  0.020  1.541
 151  C8   H8    single    0.970  0.020  1.090
 151  C7   C27   single    1.536  0.020  1.536
 151  C7   C30   single    1.543  0.020  1.543
 151  C7   H7    single    0.970  0.020  1.090
 151  C27  C1    single    1.528  0.020  1.528
 151  C27  C17   single    1.528  0.020  1.528
 151  C27  H27   single    0.970  0.020  1.090
 151  C1   H1C1  single    0.970  0.020  1.090
 151  C1   H1C2  single    0.970  0.020  1.090
 151  C1   H1C3  single    0.970  0.020  1.090
 151  C17  H171  single    0.970  0.020  1.090
 151  C17  H172  single    0.970  0.020  1.090
 151  C17  H173  single    0.970  0.020  1.090
 151  C30  O5    deloc     1.252  0.020  1.252
 151  C30  O51   deloc     1.245  0.020  1.245
 151  C4   N3    aromatic  1.380  0.020  1.380
 151  C4   C6    aromatic  1.353  0.020  1.353
 151  N3   C5    aromatic  1.285  0.020  1.285
 151  C5   O4    aromatic  1.345  0.020  1.345
 151  C5   C9    single    1.487  0.020  1.487
 151  O4   C6    aromatic  1.346  0.020  1.346
 151  C6   H6    single    0.930  0.020  1.080
 151  C9   N4    single    1.441  0.020  1.441
 151  C9   H9C1  single    0.970  0.020  1.090
 151  C9   H9C2  single    0.970  0.020  1.090
 151  N4   C11   single    1.454  0.020  1.454
 151  N4   C12   single    1.454  0.020  1.454
 151  C11  C13   single    1.528  0.020  1.528
 151  C11  H111  single    0.970  0.020  1.090
 151  C11  H112  single    0.970  0.020  1.090
 151  C13  C14   single    1.545  0.020  1.545
 151  C13  H131  single    0.970  0.020  1.090
 151  C13  H132  single    0.970  0.020  1.090
 151  C14  C12   single    1.530  0.020  1.530
 151  C14  H141  single    0.970  0.020  1.090
 151  C14  H142  single    0.970  0.020  1.090
 151  C12  H121  single    0.970  0.020  1.090
 151  C12  H122  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
 151  C4    C2   N1    118.83  3.000
 151  C4    C2   O3    118.22  3.000
 151  N1    C2   O3    122.95  3.000
 151  C8    N1   C26   112.24  3.000
 151  C8    N1   C2    120.43  3.000
 151  C26   N1   C2    126.95  3.000
 151  H262  C26  H261  108.25  3.000
 151  H262  C26  C28   111.45  3.000
 151  H261  C26  C28   112.12  3.000
 151  H262  C26  N1    111.14  3.000
 151  H261  C26  N1    111.53  3.000
 151  C28   C26  N1    102.33  3.000
 151  H282  C28  H281  108.06  3.000
 151  H282  C28  C29   113.20  3.000
 151  H281  C28  C29   109.97  3.000
 151  H282  C28  C26   112.09  3.000
 151  H281  C28  C26   110.05  3.000
 151  C29   C28  C26   103.42  3.000
 151  H29   C29  C8    108.19  3.000
 151  H29   C29  N2    108.46  3.000
 151  C8    C29  N2    110.32  3.000
 151  H29   C29  C28   110.03  3.000
 151  C8    C29  C28   104.77  3.000
 151  N2    C29  C28   114.87  3.000
 151  H2    N2   S1    112.70  3.000
 151  H2    N2   C29   115.54  3.000
 151  S1    N2   C29   122.24  3.000
 151  O2    S1   O1    119.45  3.000
 151  O2    S1   C3    107.54  3.000
 151  O1    S1   C3    107.52  3.000
 151  O2    S1   N2    107.74  3.000
 151  O1    S1   N2    106.38  3.000
 151  C3    S1   N2    107.71  3.000
 151  H3C3  C3   H3C2  109.60  3.000
 151  H3C3  C3   H3C1  110.22  3.000
 151  H3C2  C3   H3C1  109.94  3.000
 151  H3C3  C3   S1    109.70  3.000
 151  H3C2  C3   S1    108.09  3.000
 151  H3C1  C3   S1    109.26  3.000
 151  H8    C8   C7    109.07  3.000
 151  H8    C8   C29   109.05  3.000
 151  C7    C8   C29   115.48  3.000
 151  H8    C8   N1    108.65  3.000
 151  C7    C8   N1    110.84  3.000
 151  C29   C8   N1    103.47  3.000
 151  H7    C7   C30   107.48  3.000
 151  H7    C7   C27   106.59  3.000
 151  C30   C7   C27   112.60  3.000
 151  H7    C7   C8    106.39  3.000
 151  C30   C7   C8    109.79  3.000
 151  C27   C7   C8    113.56  3.000
 151  H27   C27  C17   107.53  3.000
 151  H27   C27  C1    108.05  3.000
 151  C17   C27  C1    109.33  3.000
 151  H27   C27  C7    109.52  3.000
 151  C17   C27  C7    110.64  3.000
 151  C1    C27  C7    111.63  3.000
 151  H1C3  C1   H1C2  107.14  3.000
 151  H1C3  C1   H1C1  108.02  3.000
 151  H1C2  C1   H1C1  107.49  3.000
 151  H1C3  C1   C27   112.40  3.000
 151  H1C2  C1   C27   110.64  3.000
 151  H1C1  C1   C27   110.94  3.000
 151  H173  C17  H172  107.36  3.000
 151  H173  C17  H171  107.54  3.000
 151  H172  C17  H171  107.73  3.000
 151  H173  C17  C27   110.65  3.000
 151  H172  C17  C27   112.07  3.000
 151  H171  C17  C27   111.29  3.000
 151  O51   C30  O5    125.86  3.000
 151  O51   C30  C7    117.21  3.000
 151  O5    C30  C7    116.94  3.000
 151  C6    C4   N3    108.37  3.000
 151  C6    C4   C2    124.50  3.000
 151  N3    C4   C2    126.98  3.000
 151  C5    N3   C4    105.21  3.000
 151  C9    C5   O4    118.50  3.000
 151  C9    C5   N3    128.35  3.000
 151  O4    C5   N3    113.15  3.000
 151  C6    O4   C5    105.65  3.000
 151  H6    C6   O4    117.98  3.000
 151  H6    C6   C4    134.41  3.000
 151  O4    C6   C4    107.61  3.000
 151  H9C2  C9   H9C1  106.87  3.000
 151  H9C2  C9   N4    113.24  3.000
 151  H9C1  C9   N4    108.80  3.000
 151  H9C2  C9   C5    107.19  3.000
 151  H9C1  C9   C5    108.99  3.000
 151  N4    C9   C5    111.58  3.000
 151  C12   N4   C11   104.82  3.000
 151  C12   N4   C9    114.35  3.000
 151  C11   N4   C9    113.21  3.000
 151  H112  C11  H111  107.44  3.000
 151  H112  C11  C13   110.23  3.000
 151  H111  C11  C13   113.44  3.000
 151  H112  C11  N4    111.43  3.000
 151  H111  C11  N4    110.87  3.000
 151  C13   C11  N4    103.48  3.000
 151  H132  C13  H131  107.26  3.000
 151  H132  C13  C14   112.57  3.000
 151  H131  C13  C14   110.72  3.000
 151  H132  C13  C11   111.40  3.000
 151  H131  C13  C11   110.62  3.000
 151  C14   C13  C11   104.33  3.000
 151  H142  C14  H141  107.17  3.000
 151  H142  C14  C12   111.16  3.000
 151  H141  C14  C12   110.82  3.000
 151  H142  C14  C13   112.58  3.000
 151  H141  C14  C13   110.76  3.000
 151  C12   C14  C13   104.43  3.000
 151  H122  C12  H121  107.27  3.000
 151  H122  C12  C14   112.92  3.000
 151  H121  C12  C14   110.35  3.000
 151  H122  C12  N4    111.48  3.000
 151  H121  C12  N4    111.31  3.000
 151  C14   C12  N4    103.57  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
 151  CONST_01  O4    C5   N3   C4     0.00   0.0  0
 151  CONST_02  C5    O4   C6   C4     0.00   0.0  0
 151  CONST_03  O4    C6   C4   N3     0.00   0.0  0
 151  CONST_04  C6    O4   C5   N3     0.00   0.0  0
 151  CONST_05  C6    C4   N3   C5     0.00   0.0  0
 151  CONST_06  C5    N3   C4   C2   180.00   0.0  0
 151  CONST_07  O4    C6   C4   C2   180.00   0.0  0
 151  CONST_08  C9    C5   N3   C4   180.00   0.0  0
 151  CONST_09  C9    C5   O4   C6   180.00   0.0  0
 151  CONST_11  C4    C2   N1   C8   180.00   0.0  0
 151  CONST_12  H6    C6   C4   N3   180.00   0.0  0
 151  CONST_14  C8    N1   C2   O3     0.00   0.0  0
 151  Var_01    C29   C28  C26  N1    36.44  30.0  1
 151  Var_02    C8    N1   C26  C28  -27.06  30.0  1
 151  Var_03    C14   C13  C11  N4   -26.06  30.0  1
 151  Var_04    C13   C14  C12  N4    24.81  30.0  1
 151  Var_05    C14   C12  N4   C11  -42.75  30.0  1
 151  Var_06    C12   C14  C13  C11    0.75  30.0  1
 151  Var_07    C12   N4   C11  C13   43.26  30.0  1
 151  Var_08    N3    C4   C2   N1    22.53  30.0  2
 151  Var_09    N4    C9   C5   N3   125.24  30.0  2
 151  Var_10    C11   N4   C9   C5   173.64  30.0  3
 151  Var_11    C3    S1   N2   C29   71.54  30.0  3
 151  Var_12    H3C1  C3   S1   N2    57.65  30.0  3
 151  Var_13    H1C1  C1   C27  C7    56.46  30.0  3
 151  Var_14    H171  C17  C27  C7   -57.03  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
 151  chir_01  C29  C28  N2   C8   negativ
 151  chir_02  C8   N1   C29  C7   positiv
 151  chir_03  C7   C8   C27  C30  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
 151  plan-1  C2   0.020
 151  plan-1  C4   0.020
 151  plan-1  N3   0.020
 151  plan-1  C5   0.020
 151  plan-1  O4   0.020
 151  plan-1  C6   0.020
 151  plan-1  C9   0.020
 151  plan-1  H6   0.020
 151  plan-2  O3   0.020
 151  plan-2  C2   0.020
 151  plan-2  N1   0.020
 151  plan-2  C26  0.020
 151  plan-2  C8   0.020
 151  plan-2  C4   0.020
 151  plan-3  C7   0.020
 151  plan-3  C30  0.020
 151  plan-3  O5   0.020
 151  plan-3  O51  0.020

