# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:43:44 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  60  30  .  2022-07-22  2022-11-17
;
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  -0.487   0.2763  -2.3982  -1.0283
 151  C2    C  C     0   0.505   0.5585  -1.2052  -1.0076
 151  N1    N  NR5   0  -0.511  -0.3693  -0.2457  -0.8323
 151  C26   C  CH2   0  -0.277  -0.2366   1.1737  -1.1623
 151  C28   C  CH2   0  -0.457  -1.6252   1.5279  -1.6572
 151  C29   C  CR15  0  -0.141  -2.5453   0.6860  -0.7761
 151  N2    N  NC1   0  -0.745  -3.8426   0.3859  -1.3517
 151  S1    S  S     0   1.349  -5.1559   1.3346  -1.0914
 151  C3    C  CH3   0  -0.798  -4.9111   2.8461  -1.9970
 151  O1    O  OS    0  -0.670  -6.2845   0.6377  -1.6875
 151  O2    O  OS    0  -0.668  -5.1819   1.6662   0.3262
 151  C8    C  CR15  0  -0.021  -1.7535  -0.6180  -0.5324
 151  C7    C  CH1   0  -0.348  -1.8608  -1.2176   0.8868
 151  C27   C  CH1   0  -0.234  -3.2983  -1.4590   1.3812
 151  C1    C  CH3   0  -0.664  -4.0136  -2.4696   0.4889
 151  C17   C  CH3   0  -0.665  -3.2932  -1.9635   2.8244
 151  C30   C  C     0   0.550  -1.0900  -0.3325   1.8414
 151  O5    O  O     0  -0.440  -1.4006   0.7996   2.1287
 151  C4    C  CR5   0  -0.005   1.9734  -0.8073  -1.1478
 151  N3    N  N     0  -0.420   2.5368   0.3937  -0.7698
 151  C5    C  CR5   0   0.471   3.7933   0.2658  -1.0070
 151  O4    O  O     0  -0.388   4.1140  -0.9384  -1.5163
 151  C6    C  CR15  0   0.010   2.9583  -1.6199  -1.5976
 151  C9    C  CH2   0  -0.370   4.8833   1.2474  -0.7670
 151  N4    N  NT    0  -0.435   5.8432   0.7490   0.1863
 151  C11   C  CH2   0  -0.273   6.9911   1.6360   0.3414
 151  C13   C  CH2   0  -0.481   7.5990   1.2651   1.7056
 151  C14   C  CH2   0  -0.452   6.5896   0.2871   2.3295
 151  C12   C  CH2   0  -0.281   5.3223   0.5345   1.5258
 151  O51   O  OH1   0  -0.581  -0.0157  -0.9295   2.3394
 151  H261  H  HCH2  0   0.271   0.5214   1.3343  -1.9231
 151  H262  H  HCH2  0   0.246   0.0392   1.7587  -0.2833
 151  H281  H  HCH2  0   0.250  -1.7373   1.2291  -2.7029
 151  H282  H  HCH2  0   0.264  -1.8273   2.5962  -1.5853
 151  H29   H  HCR5  0   0.293  -2.7106   1.1919   0.1737
 151  H2    H  HNC1  0   0.415  -3.8232  -0.0141  -2.2845
 151  H3C1  H  HCH3  0   0.292  -4.7750   2.6129  -3.0506
 151  H3C2  H  HCH3  0   0.306  -5.7957   3.4670  -1.8650
 151  H3C3  H  HCH3  0   0.287  -4.0385   3.3666  -1.6104
 151  H8    H  HCR5  0   0.281  -2.0851  -1.3798  -1.2444
 151  H7    H  HCH1  0   0.274  -1.3662  -2.1907   0.8555
 151  H27   H  HCH1  0   0.237  -3.8564  -0.5191   1.3531
 151  H1C1  H  HCH3  0   0.218  -3.4549  -3.4067   0.4315
 151  H1C2  H  HCH3  0   0.233  -4.9992  -2.6980   0.8970
 151  H1C3  H  HCH3  0   0.238  -4.1616  -2.0985  -0.5239
 151  H171  H  HCH3  0   0.222  -2.6981  -2.8740   2.9235
 151  H172  H  HCH3  0   0.233  -2.8997  -1.2268   3.5265
 151  H173  H  HCH3  0   0.238  -4.3091  -2.1973   3.1454
 151  H6    H  HCR5  0   0.312   2.9889  -2.6257  -1.9816
 151  H9C1  H  HCH2  0   0.276   5.3979   1.4473  -1.7119
 151  H9C2  H  HCH2  0   0.235   4.4122   2.1916  -0.4535
 151  H111  H  HCH2  0   0.235   7.6866   1.5066  -0.4905
 151  H112  H  HCH2  0   0.204   6.6821   2.6923   0.3429
 151  H131  H  HCH2  0   0.241   8.5888   0.8200   1.6077
 151  H132  H  HCH2  0   0.237   7.7089   2.1569   2.3224
 151  H141  H  HCH2  0   0.232   6.9160  -0.7452   2.1946
 151  H142  H  HCH2  0   0.237   6.4434   0.4510   3.3966
 151  H121  H  HCH2  0   0.198   4.7879   1.4204   1.9086
 151  H122  H  HCH2  0   0.238   4.6276  -0.3078   1.5556
 151  HO'   H  HOH1  0   0.478   0.4517  -0.3263   2.9381

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    1.226  0.020  1.226
 151  C2   N1    single    1.346  0.020  1.346
 151  C2   C4    single    1.476  0.020  1.476
 151  N1   C26   single    1.463  0.020  1.463
 151  N1   C8    single    1.464  0.020  1.464
 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    1.451  0.020  1.451
 151  C29  C8    single    1.545  0.020  1.545
 151  C29  H29   single    0.970  0.020  1.090
 151  N2   S1    single    1.641  0.020  1.641
 151  N2   H2    single    0.890  0.020  1.040
 151  S1   C3    single    1.779  0.020  1.779
 151  S1   O1    double    1.454  0.020  1.454
 151  S1   O2    double    1.456  0.020  1.456
 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    1.544  0.020  1.544
 151  C8   H8    single    0.970  0.020  1.090
 151  C7   C27   single    1.539  0.020  1.539
 151  C7   C30   single    1.513  0.020  1.513
 151  C7   H7    single    0.970  0.020  1.090
 151  C27  C1    single    1.526  0.020  1.526
 151  C27  C17   single    1.529  0.020  1.529
 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    double    1.209  0.020  1.209
 151  C30  O51   single    1.326  0.020  1.326
 151  C4   N3    aromatic  1.379  0.020  1.379
 151  C4   C6    aromatic  1.354  0.020  1.354
 151  N3   C5    aromatic  1.285  0.020  1.285
 151  C5   O4    aromatic  1.346  0.020  1.346
 151  C5   C9    single    1.486  0.020  1.486
 151  O4   C6    aromatic  1.344  0.020  1.344
 151  C6   H6    single    0.930  0.020  1.080
 151  C9   N4    single    1.442  0.020  1.442
 151  C9   H9C1  single    0.970  0.020  1.090
 151  C9   H9C2  single    0.970  0.020  1.090
 151  N4   C11   single    1.459  0.020  1.459
 151  N4   C12   single    1.453  0.020  1.453
 151  C11  C13   single    1.539  0.020  1.539
 151  C11  H111  single    0.970  0.020  1.090
 151  C11  H112  single    0.970  0.020  1.090
 151  C13  C14   single    1.538  0.020  1.538
 151  C13  H131  single    0.970  0.020  1.090
 151  C13  H132  single    0.970  0.020  1.090
 151  C14  C12   single    1.521  0.020  1.521
 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
 151  O51  HO'   single    0.850  0.020  0.980

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    118.74  3.000
 151  C4    C2   O3    118.76  3.000
 151  N1    C2   O3    122.48  3.000
 151  C8    N1   C26   112.24  3.000
 151  C8    N1   C2    119.80  3.000
 151  C26   N1   C2    126.83  3.000
 151  H262  C26  H261  107.98  3.000
 151  H262  C26  C28   111.66  3.000
 151  H261  C26  C28   112.09  3.000
 151  H262  C26  N1    111.18  3.000
 151  H261  C26  N1    111.39  3.000
 151  C28   C26  N1    102.54  3.000
 151  H282  C28  H281  108.18  3.000
 151  H282  C28  C29   113.00  3.000
 151  H281  C28  C29   109.84  3.000
 151  H282  C28  C26   112.17  3.000
 151  H281  C28  C26   110.02  3.000
 151  C29   C28  C26   103.57  3.000
 151  H29   C29  C8    109.41  3.000
 151  H29   C29  N2    107.85  3.000
 151  C8    C29  N2    110.27  3.000
 151  H29   C29  C28   109.79  3.000
 151  C8    C29  C28   104.33  3.000
 151  N2    C29  C28   115.09  3.000
 151  H2    N2   S1    112.89  3.000
 151  H2    N2   C29   115.41  3.000
 151  S1    N2   C29   122.23  3.000
 151  O2    S1   O1    119.63  3.000
 151  O2    S1   C3    107.73  3.000
 151  O1    S1   C3    107.78  3.000
 151  O2    S1   N2    107.48  3.000
 151  O1    S1   N2    106.21  3.000
 151  C3    S1   N2    107.48  3.000
 151  H3C3  C3   H3C2  109.63  3.000
 151  H3C3  C3   H3C1  110.28  3.000
 151  H3C2  C3   H3C1  109.96  3.000
 151  H3C3  C3   S1    109.65  3.000
 151  H3C2  C3   S1    108.12  3.000
 151  H3C1  C3   S1    109.15  3.000
 151  H8    C8   C7    107.86  3.000
 151  H8    C8   C29   109.25  3.000
 151  C7    C8   C29   115.92  3.000
 151  H8    C8   N1    109.28  3.000
 151  C7    C8   N1    110.65  3.000
 151  C29   C8   N1    103.74  3.000
 151  H7    C7   C30   107.97  3.000
 151  H7    C7   C27   107.00  3.000
 151  C30   C7   C27   111.41  3.000
 151  H7    C7   C8    106.74  3.000
 151  C30   C7   C8    108.50  3.000
 151  C27   C7   C8    114.90  3.000
 151  H27   C27  C17   108.03  3.000
 151  H27   C27  C1    108.35  3.000
 151  C17   C27  C1    109.57  3.000
 151  H27   C27  C7    109.49  3.000
 151  C17   C27  C7    110.61  3.000
 151  C1    C27  C7    110.72  3.000
 151  H1C3  C1   H1C2  107.25  3.000
 151  H1C3  C1   H1C1  108.24  3.000
 151  H1C2  C1   H1C1  107.58  3.000
 151  H1C3  C1   C27   112.45  3.000
 151  H1C2  C1   C27   110.08  3.000
 151  H1C1  C1   C27   111.04  3.000
 151  H173  C17  H172  106.94  3.000
 151  H173  C17  H171  107.58  3.000
 151  H172  C17  H171  107.93  3.000
 151  H173  C17  C27   110.21  3.000
 151  H172  C17  C27   112.70  3.000
 151  H171  C17  C27   111.25  3.000
 151  O51   C30  O5    122.73  3.000
 151  O51   C30  C7    112.73  3.000
 151  O5    C30  C7    124.54  3.000
 151  C6    C4   N3    108.45  3.000
 151  C6    C4   C2    124.55  3.000
 151  N3    C4   C2    126.87  3.000
 151  C5    N3   C4    105.20  3.000
 151  C9    C5   O4    118.50  3.000
 151  C9    C5   N3    128.42  3.000
 151  O4    C5   N3    113.07  3.000
 151  C6    O4   C5    105.75  3.000
 151  H6    C6   O4    118.07  3.000
 151  H6    C6   C4    134.40  3.000
 151  O4    C6   C4    107.53  3.000
 151  H9C2  C9   H9C1  106.89  3.000
 151  H9C2  C9   N4    113.14  3.000
 151  H9C1  C9   N4    108.72  3.000
 151  H9C2  C9   C5    107.38  3.000
 151  H9C1  C9   C5    109.03  3.000
 151  N4    C9   C5    111.51  3.000
 151  C12   N4   C11   105.89  3.000
 151  C12   N4   C9    114.95  3.000
 151  C11   N4   C9    112.58  3.000
 151  H112  C11  H111  107.07  3.000
 151  H112  C11  C13   109.94  3.000
 151  H111  C11  C13   113.28  3.000
 151  H112  C11  N4    111.27  3.000
 151  H111  C11  N4    110.37  3.000
 151  C13   C11  N4    104.99  3.000
 151  H132  C13  H131  107.07  3.000
 151  H132  C13  C14   110.91  3.000
 151  H131  C13  C14   111.89  3.000
 151  H132  C13  C11   110.14  3.000
 151  H131  C13  C11   112.19  3.000
 151  C14   C13  C11   104.69  3.000
 151  H142  C14  H141  107.67  3.000
 151  H142  C14  C12   112.42  3.000
 151  H141  C14  C12   109.75  3.000
 151  H142  C14  C13   112.94  3.000
 151  H141  C14  C13   110.80  3.000
 151  C12   C14  C13   103.25  3.000
 151  H122  C12  H121  107.56  3.000
 151  H122  C12  C14   112.96  3.000
 151  H121  C12  C14   110.55  3.000
 151  H122  C12  N4    111.53  3.000
 151  H121  C12  N4    112.02  3.000
 151  C14   C12  N4    102.26  3.000
 151  HO'   O51  C30   110.01  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  CONST_15  HO'   O51  C30  C7   180.00   0.0  0
 151  Var_01    C29   C28  C26  N1    35.70  30.0  1
 151  Var_02    C8    N1   C26  C28  -24.58  30.0  1
 151  Var_03    C14   C13  C11  N4    -7.88  30.0  1
 151  Var_04    C13   C14  C12  N4    37.77  30.0  1
 151  Var_05    C14   C12  N4   C11  -44.44  30.0  1
 151  Var_06    C12   C14  C13  C11  -18.11  30.0  1
 151  Var_07    C12   N4   C11  C13   32.69  30.0  1
 151  Var_08    N3    C4   C2   N1    19.00  30.0  2
 151  Var_09    N4    C9   C5   N3   117.40  30.0  2
 151  Var_10    C11   N4   C9   C5   174.36  30.0  3
 151  Var_11    C3    S1   N2   C29   71.43  30.0  3
 151  Var_12    H3C1  C3   S1   N2    58.09  30.0  3
 151  Var_13    H1C1  C1   C27  C7    56.10  30.0  3
 151  Var_14    H171  C17  C27  C7   -56.89  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
 151  plan-3  HO'  0.020

