# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:16:02 2022
#   Inital geometry file: a 123 line input string
#   Ligand name: (2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c2ccccc2Cl)c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3
#
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
 CXU  CXU  '(2R,4S)-2-[(1R)-1-({[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  48  29  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CXU
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
 CXU  CL    CL  CL     0  -0.116  -3.1387  -0.2168  -2.8100
 CXU  C1    C   C1     0   0.185   2.0343   2.5368  -0.4899
 CXU  O1    O   O      0  -0.361   1.4618   3.2383  -1.2798
 CXU  C2    C   CH1    0  -0.209   1.3299   1.6574   0.5240
 CXU  N2    N   NH1    0  -0.641  -0.0744   1.5541   0.2526
 CXU  C3    C   CH1    0  -0.218   1.9476   0.2609   0.5896
 CXU  S4    S   S2     0  -0.035   2.1757  -0.4350  -1.1269
 CXU  C5    C   CT     0  -0.201   3.8514  -1.0890  -0.7314
 CXU  C6    C   CH1    0  -0.224   3.9318  -0.9828   0.8284
 CXU  N7    N   NH1    0  -0.551   3.2232   0.2195   1.2344
 CXU  C8    C   C      0   0.441   3.4445  -2.2473   1.5784
 CXU  C21   C   C      0   0.487  -1.0160   2.2831   0.8804
 CXU  O21   O   O      0  -0.472  -0.7530   3.1958   1.6488
 CXU  C22   C   CR5    0  -0.322  -2.4113   1.8924   0.6106
 CXU  C23   C   CR5    0   0.469  -3.5043   2.6778   0.8382
 CXU  O24   O   O      0  -0.327  -4.5941   1.9940   0.5129
 CXU  N25   N   N      0  -0.144  -4.2680   0.7453   0.0774
 CXU  C26   C   CR5    0   0.287  -2.9719   0.6745   0.1241
 CXU  C28   C   CR6    0   0.022  -2.2673  -0.5602  -0.2605
 CXU  C29   C   CR6    0  -0.083  -2.2701  -1.0478  -1.5655
 CXU  C30   C   CR16   0  -0.197  -1.5498  -2.1836  -1.9068
 CXU  C31   C   CR16   0  -0.244  -0.8012  -2.8337  -0.9401
 CXU  C32   C   CR16   0  -0.211  -0.7804  -2.3640   0.3657
 CXU  C33   C   CR16   0  -0.291  -1.5172  -1.2417   0.6992
 CXU  C51   C   CH3    0  -0.622   4.9098  -0.1876  -1.3649
 CXU  C52   C   CH3    0  -0.622   3.9836  -2.4944  -1.3034
 CXU  O81   O   OC    -1  -0.609   4.2453  -3.2014   1.5667
 CXU  O82   O   O      0  -0.575   2.3298  -2.2163   2.1310
 CXU  H2    H   HCH1   0   0.315   1.4661   2.1254   1.5064
 CXU  HN2   H   HNH1   0   0.408  -0.3573   0.8997  -0.4596
 CXU  H3    H   HCH1   0   0.311   1.2640  -0.4049   1.1095
 CXU  H6    H   HCH1   0   0.255   4.9849  -0.8468   1.0914
 CXU  HN7   H   HNH1   0   0.352   3.7808   1.0286   0.9892
 CXU  H27   H   HCH3   0   0.271  -4.6922   4.4113   1.1601
 CXU  H27A  H   HCH3   0   0.278  -3.4928   4.0919   2.4188
 CXU  H27B  H   HCH3   0   0.274  -2.9756   4.7326   0.8690
 CXU  H30   H   HCR6   0   0.285  -1.5607  -2.5439  -2.9262
 CXU  H31   H   HCR6   0   0.269  -0.2241  -3.7060  -1.2151
 CXU  H32   H   HCR6   0   0.269  -0.1655  -2.8468   1.1116
 CXU  H33   H   HCR6   0   0.275  -1.5030  -0.8695   1.7157
 CXU  H51   H   HCH3   0   0.221   4.8639   0.8344  -0.9871
 CXU  H51A  H   HCH3   0   0.231   5.9091  -0.5766  -1.1541
 CXU  H51B  H   HCH3   0   0.238   4.7907  -0.1412  -2.4480
 CXU  H52   H   HCH3   0   0.224   3.9395  -2.4609  -2.3932
 CXU  H52A  H   HCH3   0   0.231   4.9423  -2.9289  -1.0205
 CXU  H52B  H   HCH3   0   0.235   3.1926  -3.1556  -0.9563
 CXU  C27   C   CH3    0  -0.752  -3.6809   4.0555   1.3458
 CXU  H1    H   H      0   0.192   3.1362   2.5283  -0.4291

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
 CXU  C29  CL    single    1.730  0.020  1.730
 CXU  O1   C1    double    1.202  0.020  1.202
 CXU  C1   C2    single    1.516  0.020  1.516
 CXU  C1   H1    single    0.930  0.020  1.080
 CXU  C3   C2    single    1.528  0.020  1.528
 CXU  C2   N2    single    1.434  0.020  1.434
 CXU  C2   H2    single    0.970  0.020  1.090
 CXU  N2   C21   single    1.346  0.020  1.346
 CXU  N2   HN2   single    0.860  0.020  1.020
 CXU  N7   C3    single    1.430  0.020  1.430
 CXU  S4   C3    single    1.866  0.020  1.866
 CXU  C3   H3    single    0.970  0.020  1.090
 CXU  C5   S4    single    1.842  0.020  1.842
 CXU  C52  C5    single    1.523  0.020  1.523
 CXU  C51  C5    single    1.528  0.020  1.528
 CXU  C5   C6    single    1.566  0.020  1.566
 CXU  C8   C6    single    1.549  0.020  1.549
 CXU  C6   N7    single    1.453  0.020  1.453
 CXU  C6   H6    single    0.970  0.020  1.090
 CXU  N7   HN7   single    0.890  0.020  1.040
 CXU  O82  C8    deloc     1.244  0.020  1.244
 CXU  O81  C8    deloc     1.246  0.020  1.246
 CXU  C21  C22   single    1.474  0.020  1.474
 CXU  C21  O21   double    1.222  0.020  1.222
 CXU  C26  C22   aromatic  1.426  0.020  1.426
 CXU  C22  C23   aromatic  1.365  0.020  1.365
 CXU  C23  O24   aromatic  1.327  0.020  1.327
 CXU  C23  C27   single    1.479  0.020  1.479
 CXU  N25  O24   aromatic  1.362  0.020  1.362
 CXU  C26  N25   aromatic  1.299  0.020  1.299
 CXU  C28  C26   single    1.473  0.020  1.473
 CXU  C27  H27   single    0.970  0.020  1.090
 CXU  C27  H27A  single    0.970  0.020  1.090
 CXU  C27  H27B  single    0.970  0.020  1.090
 CXU  C33  C28   aromatic  1.396  0.020  1.396
 CXU  C29  C28   aromatic  1.393  0.020  1.393
 CXU  C30  C29   aromatic  1.388  0.020  1.388
 CXU  C31  C30   aromatic  1.385  0.020  1.385
 CXU  C30  H30   single    0.930  0.020  1.080
 CXU  C31  C32   aromatic  1.388  0.020  1.388
 CXU  C31  H31   single    0.930  0.020  1.080
 CXU  C32  C33   aromatic  1.383  0.020  1.383
 CXU  C32  H32   single    0.930  0.020  1.080
 CXU  C33  H33   single    0.930  0.020  1.080
 CXU  C51  H51   single    0.970  0.020  1.090
 CXU  C51  H51A  single    0.970  0.020  1.090
 CXU  C51  H51B  single    0.970  0.020  1.090
 CXU  C52  H52   single    0.970  0.020  1.090
 CXU  C52  H52A  single    0.970  0.020  1.090
 CXU  C52  H52B  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
 CXU  H1    C1   C2    115.00  3.000
 CXU  H1    C1   O1    121.09  3.000
 CXU  C2    C1   O1    123.85  3.000
 CXU  H2    C2   C3    107.54  3.000
 CXU  H2    C2   N2    108.78  3.000
 CXU  C3    C2   N2    109.76  3.000
 CXU  H2    C2   C1    107.09  3.000
 CXU  N2    C2   C1    111.73  3.000
 CXU  C3    C2   C1    111.77  3.000
 CXU  HN2   N2   C21   119.00  3.000
 CXU  HN2   N2   C2    117.10  3.000
 CXU  C21   N2   C2    123.90  3.000
 CXU  H3    C3   N7    109.13  3.000
 CXU  H3    C3   S4    106.77  3.000
 CXU  N7    C3   S4    107.15  3.000
 CXU  H3    C3   C2    109.03  3.000
 CXU  S4    C3   C2    110.53  3.000
 CXU  N7    C3   C2    113.98  3.000
 CXU  C5    S4   C3     92.65  3.000
 CXU  C52   C5   C51   109.18  3.000
 CXU  C51   C5   C6    109.73  3.000
 CXU  C52   C5   C6    115.62  3.000
 CXU  C6    C5   S4    103.68  3.000
 CXU  C51   C5   S4    109.38  3.000
 CXU  C52   C5   S4    109.03  3.000
 CXU  H6    C6   C8    106.74  3.000
 CXU  H6    C6   N7    107.42  3.000
 CXU  C8    C6   N7    112.75  3.000
 CXU  H6    C6   C5    107.30  3.000
 CXU  N7    C6   C5    108.02  3.000
 CXU  C8    C6   C5    114.26  3.000
 CXU  HN7   N7   C6    108.95  3.000
 CXU  HN7   N7   C3    111.03  3.000
 CXU  C6    N7   C3    109.45  3.000
 CXU  O82   C8   O81   126.80  3.000
 CXU  O81   C8   C6    114.74  3.000
 CXU  O82   C8   C6    118.46  3.000
 CXU  C22   C21  O21   121.13  3.000
 CXU  O21   C21  N2    123.18  3.000
 CXU  C22   C21  N2    115.68  3.000
 CXU  C26   C22  C23   103.50  3.000
 CXU  C23   C22  C21   125.10  3.000
 CXU  C26   C22  C21   131.37  3.000
 CXU  C27   C23  O24   117.78  3.000
 CXU  C27   C23  C22   133.54  3.000
 CXU  O24   C23  C22   108.68  3.000
 CXU  N25   O24  C23   110.74  3.000
 CXU  C26   N25  O24   106.10  3.000
 CXU  C28   C26  N25   120.91  3.000
 CXU  C28   C26  C22   128.09  3.000
 CXU  N25   C26  C22   110.98  3.000
 CXU  C33   C28  C29   118.31  3.000
 CXU  C29   C28  C26   122.49  3.000
 CXU  C33   C28  C26   119.14  3.000
 CXU  C30   C29  C28   121.05  3.000
 CXU  C30   C29  CL    118.48  3.000
 CXU  C28   C29  CL    120.44  3.000
 CXU  H30   C30  C31   120.47  3.000
 CXU  H30   C30  C29   119.96  3.000
 CXU  C31   C30  C29   119.55  3.000
 CXU  H31   C31  C32   120.28  3.000
 CXU  H31   C31  C30   119.32  3.000
 CXU  C32   C31  C30   120.40  3.000
 CXU  H32   C32  C33   119.94  3.000
 CXU  H32   C32  C31   120.45  3.000
 CXU  C33   C32  C31   119.57  3.000
 CXU  H33   C33  C32   119.89  3.000
 CXU  H33   C33  C28   118.99  3.000
 CXU  C32   C33  C28   121.11  3.000
 CXU  H51B  C51  H51A  107.86  3.000
 CXU  H51B  C51  H51   107.44  3.000
 CXU  H51A  C51  H51   107.77  3.000
 CXU  H51B  C51  C5    111.18  3.000
 CXU  H51A  C51  C5    110.09  3.000
 CXU  H51   C51  C5    112.34  3.000
 CXU  H52B  C52  H52A  108.32  3.000
 CXU  H52B  C52  H52   107.93  3.000
 CXU  H52A  C52  H52   107.88  3.000
 CXU  H52B  C52  C5    112.20  3.000
 CXU  H52A  C52  C5    110.29  3.000
 CXU  H52   C52  C5    110.08  3.000
 CXU  H27B  C27  H27A  107.39  3.000
 CXU  H27B  C27  H27   108.92  3.000
 CXU  H27A  C27  H27   108.52  3.000
 CXU  H27B  C27  C23   110.61  3.000
 CXU  H27A  C27  C23   110.39  3.000
 CXU  H27   C27  C23   110.92  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
 CXU  CONST_01  O24  N25  C26  C22    0.00   0.0  0
 CXU  CONST_04  N25  O24  C23  C22    0.00   0.0  0
 CXU  CONST_05  N25  C26  C22  C23    0.00   0.0  0
 CXU  CONST_06  C28  C26  C22  C23  180.00   0.0  0
 CXU  CONST_07  C26  N25  O24  C23    0.00   0.0  0
 CXU  CONST_08  C26  C22  C23  O24    0.00   0.0  0
 CXU  CONST_09  C28  C26  N25  O24  180.00   0.0  0
 CXU  CONST_12  C32  C33  C28  C26  180.00   0.0  0
 CXU  CONST_13  C30  C29  C28  C26  180.00   0.0  0
 CXU  CONST_14  C31  C32  C33  C28    0.00   0.0  0
 CXU  CONST_15  C31  C30  C29  C28    0.00   0.0  0
 CXU  CONST_16  C32  C33  C28  C29    0.00   0.0  0
 CXU  CONST_17  C32  C31  C30  C29    0.00   0.0  0
 CXU  CONST_18  C33  C28  C29  C30    0.00   0.0  0
 CXU  CONST_19  C33  C32  C31  C30    0.00   0.0  0
 CXU  CONST_20  C26  C28  C29  CL     0.00   0.0  0
 CXU  CONST_21  C33  C28  C29  CL   180.00   0.0  0
 CXU  CONST_22  C31  C30  C29  CL   180.00   0.0  0
 CXU  CONST_23  N25  C26  C22  C21  180.00   0.0  0
 CXU  CONST_24  C28  C26  C22  C21    0.00   0.0  0
 CXU  CONST_25  O24  C23  C22  C21  180.00   0.0  0
 CXU  CONST_26  C27  C23  O24  N25  180.00   0.0  0
 CXU  CONST_27  C27  C23  C22  C26  180.00   0.0  0
 CXU  CONST_28  H33  C33  C28  C26    0.00   0.0  0
 CXU  CONST_29  H32  C32  C33  C28  180.00   0.0  0
 CXU  CONST_30  H30  C30  C29  C28  180.00   0.0  0
 CXU  CONST_31  H31  C31  C30  C29  180.00   0.0  0
 CXU  CONST_32  C22  C21  N2   C2   180.00   0.0  0
 CXU  CONST_33  HN2  N2   C21  C22    0.00   0.0  0
 CXU  CONST_34  O21  C21  N2   C2     0.00   0.0  0
 CXU  Var_01    C6   C5   S4   C3    12.82  30.0  1
 CXU  Var_02    C26  C22  C21  N2    20.66  30.0  2
 CXU  Var_03    H52  C52  C5   S4    65.09  30.0  3
 CXU  Var_04    H51  C51  C5   S4    61.02  30.0  3
 CXU  Var_05    H27  C27  C23  C22  166.35  30.0  2

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
 CXU  chir_01  C2  C1  C3  N2  positiv
 CXU  chir_02  C3  S4  N7  C2  negativ
 CXU  chir_03  C6  N7  C8  C5  negativ

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
 CXU  plan-1  C21  0.020
 CXU  plan-1  C22  0.020
 CXU  plan-1  C23  0.020
 CXU  plan-1  O24  0.020
 CXU  plan-1  N25  0.020
 CXU  plan-1  C26  0.020
 CXU  plan-1  C28  0.020
 CXU  plan-1  C27  0.020
 CXU  plan-2  CL   0.020
 CXU  plan-2  C26  0.020
 CXU  plan-2  C28  0.020
 CXU  plan-2  C29  0.020
 CXU  plan-2  C30  0.020
 CXU  plan-2  C31  0.020
 CXU  plan-2  C32  0.020
 CXU  plan-2  C33  0.020
 CXU  plan-2  H30  0.020
 CXU  plan-2  H31  0.020
 CXU  plan-2  H32  0.020
 CXU  plan-2  H33  0.020
 CXU  plan-3  C2   0.020
 CXU  plan-3  N2   0.020
 CXU  plan-3  C21  0.020
 CXU  plan-3  O21  0.020
 CXU  plan-3  C22  0.020
 CXU  plan-3  HN2  0.020
 CXU  plan-4  C6   0.020
 CXU  plan-4  C8   0.020
 CXU  plan-4  O81  0.020
 CXU  plan-4  O82  0.020
 CXU  plan-5  C1   0.020
 CXU  plan-5  O1   0.020
 CXU  plan-5  C2   0.020
 CXU  plan-5  H1   0.020

