# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 13:32:33 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: (2R,4S)-2-[(1S)-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
 CXV  CXV  '(2R,4S)-2-[(1S)-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  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CXV
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
 CXV  CL    CL  CL     0  -0.107  -2.0004  -1.9084   2.6412
 CXV  C1    C   C1     0   0.183   1.5566   3.4607  -0.8289
 CXV  O1    O   O      0  -0.352   0.9794   4.1753  -0.0552
 CXV  C2    C   CH1    0  -0.228   1.1346   2.0451  -1.1532
 CXV  N2    N   NH1    0  -0.632  -0.0316   1.6303  -0.4290
 CXV  C3    C   CH1    0  -0.193   2.3090   1.0931  -0.9354
 CXV  S4    S   S2     0  -0.054   2.8588   1.0915   0.8442
 CXV  C5    C   CT     0  -0.196   2.9109  -0.7442   0.9301
 CXV  C6    C   CH1    0  -0.215   2.8236  -1.1948  -0.5656
 CXV  N7    N   NH1    0  -0.561   1.9808  -0.2551  -1.2854
 CXV  C8    C   C      0   0.435   4.2089  -1.3624  -1.2233
 CXV  C21   C   C      0   0.455  -1.2665   2.0305  -0.7979
 CXV  O21   O   O      0  -0.457  -1.4805   2.7389  -1.7666
 CXV  C22   C   CR5    0  -0.304  -2.3719   1.5130   0.0372
 CXV  C23   C   CR5    0   0.454  -3.3883   2.2485   0.5612
 CXV  O24   O   O      0  -0.328  -4.2094   1.4328   1.2172
 CXV  N25   N   N      0  -0.149  -3.7817   0.1464   1.1218
 CXV  C26   C   CR5    0   0.265  -2.6809   0.1779   0.4286
 CXV  C28   C   CR6    0   0.098  -1.9742  -1.0550   0.0539
 CXV  C29   C   CR6    0  -0.090  -1.6611  -2.0735   0.9540
 CXV  C30   C   CR16   0  -0.193  -1.0102  -3.2251   0.5359
 CXV  C31   C   CR16   0  -0.255  -0.6534  -3.3719  -0.7942
 CXV  C32   C   CR16   0  -0.240  -0.9461  -2.3676  -1.7067
 CXV  C33   C   CR16   0  -0.312  -1.6053  -1.2269  -1.2818
 CXV  C51   C   CH3    0  -0.617   1.6886  -1.2383   1.6972
 CXV  C52   C   CH3    0  -0.637   4.1790  -1.1917   1.6451
 CXV  O81   O   OC    -1  -0.611   4.7004  -2.5057  -1.1627
 CXV  O82   O   O      0  -0.587   4.7243  -0.3553  -1.7447
 CXV  H2    H   HCH1   0   0.318   0.9179   2.0276  -2.2283
 CXV  HN2   H   HNH1   0   0.405   0.1112   1.3053   0.5187
 CXV  H3    H   HCH1   0   0.296   3.1552   1.4437  -1.5223
 CXV  H6    H   HCH1   0   0.248   2.3210  -2.1656  -0.5831
 CXV  HN7   H   HNH1   0   0.362   1.0113  -0.4398  -1.0529
 CXV  H27   H   HCH3   0   0.281  -4.5306   3.8906  -0.1504
 CXV  H27A  H   HCH3   0   0.277  -4.0027   4.0434   1.5260
 CXV  H27B  H   HCH3   0   0.267  -2.8473   4.2659   0.2070
 CXV  H30   H   HCR6   0   0.288  -0.7714  -3.9976   1.2536
 CXV  H31   H   HCR6   0   0.278  -0.1421  -4.2698  -1.1138
 CXV  H32   H   HCR6   0   0.276  -0.6701  -2.4736  -2.7467
 CXV  H33   H   HCR6   0   0.276  -1.8559  -0.4604  -2.0045
 CXV  H51   H   HCH3   0   0.211   0.7586  -0.9138   1.2307
 CXV  H51A  H   HCH3   0   0.233   1.6761  -2.3303   1.7348
 CXV  H51B  H   HCH3   0   0.242   1.6882  -0.8675   2.7227
 CXV  H52   H   HCH3   0   0.234   4.1549  -0.8885   2.6924
 CXV  H52A  H   HCH3   0   0.235   4.2609  -2.2788   1.6177
 CXV  H52B  H   HCH3   0   0.239   5.0741  -0.7694   1.1919
 CXV  C27   C   CH3    0  -0.751  -3.7083   3.6914   0.5382
 CXV  H1    H   H      0   0.214   2.4535   3.7976  -1.3777

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
 CXV  CL   C29   single    1.729  0.020  1.729
 CXV  O1   C1    double    1.201  0.020  1.201
 CXV  C1   C2    single    1.512  0.020  1.512
 CXV  C1   H1    single    0.930  0.020  1.080
 CXV  C3   C2    single    1.527  0.020  1.527
 CXV  C2   N2    single    1.434  0.020  1.434
 CXV  C2   H2    single    0.970  0.020  1.090
 CXV  N2   C21   single    1.350  0.020  1.350
 CXV  N2   HN2   single    0.890  0.020  1.040
 CXV  N7   C3    single    1.431  0.020  1.431
 CXV  C3   S4    single    1.863  0.020  1.863
 CXV  C3   H3    single    0.970  0.020  1.090
 CXV  S4   C5    single    1.838  0.020  1.838
 CXV  C6   C5    single    1.565  0.020  1.565
 CXV  C52  C5    single    1.523  0.020  1.523
 CXV  C5   C51   single    1.525  0.020  1.525
 CXV  N7   C6    single    1.453  0.020  1.453
 CXV  C8   C6    single    1.543  0.020  1.543
 CXV  C6   H6    single    0.970  0.020  1.090
 CXV  N7   HN7   single    0.890  0.020  1.040
 CXV  O82  C8    deloc     1.246  0.020  1.246
 CXV  C8   O81   deloc     1.246  0.020  1.246
 CXV  O21  C21   double    1.219  0.020  1.219
 CXV  C21  C22   single    1.479  0.020  1.479
 CXV  C22  C26   aromatic  1.425  0.020  1.425
 CXV  C22  C23   aromatic  1.360  0.020  1.360
 CXV  C23  C27   single    1.478  0.020  1.478
 CXV  C23  O24   aromatic  1.330  0.020  1.330
 CXV  N25  O24   aromatic  1.359  0.020  1.359
 CXV  C26  N25   aromatic  1.301  0.020  1.301
 CXV  C28  C26   single    1.470  0.020  1.470
 CXV  C27  H27   single    0.970  0.020  1.090
 CXV  C27  H27A  single    0.970  0.020  1.090
 CXV  C27  H27B  single    0.970  0.020  1.090
 CXV  C29  C28   aromatic  1.395  0.020  1.395
 CXV  C28  C33   aromatic  1.396  0.020  1.396
 CXV  C30  C29   aromatic  1.387  0.020  1.387
 CXV  C30  C31   aromatic  1.385  0.020  1.385
 CXV  C30  H30   single    0.930  0.020  1.080
 CXV  C31  C32   aromatic  1.388  0.020  1.388
 CXV  C31  H31   single    0.930  0.020  1.080
 CXV  C32  C33   aromatic  1.384  0.020  1.384
 CXV  C32  H32   single    0.930  0.020  1.080
 CXV  C33  H33   single    0.930  0.020  1.080
 CXV  C51  H51   single    0.970  0.020  1.090
 CXV  C51  H51A  single    0.970  0.020  1.090
 CXV  C51  H51B  single    0.970  0.020  1.090
 CXV  C52  H52   single    0.970  0.020  1.090
 CXV  C52  H52A  single    0.970  0.020  1.090
 CXV  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
 CXV  H1    C1   C2    113.93  3.000
 CXV  H1    C1   O1    121.94  3.000
 CXV  C2    C1   O1    124.12  3.000
 CXV  H2    C2   C3    106.36  3.000
 CXV  H2    C2   N2    109.25  3.000
 CXV  C3    C2   N2    111.90  3.000
 CXV  H2    C2   C1    106.28  3.000
 CXV  N2    C2   C1    112.92  3.000
 CXV  C3    C2   C1    109.77  3.000
 CXV  HN2   N2   C21   118.71  3.000
 CXV  HN2   N2   C2    116.81  3.000
 CXV  C21   N2   C2    121.35  3.000
 CXV  H3    C3   N7    110.49  3.000
 CXV  H3    C3   S4    106.63  3.000
 CXV  N7    C3   S4    107.49  3.000
 CXV  H3    C3   C2    108.68  3.000
 CXV  S4    C3   C2    111.33  3.000
 CXV  N7    C3   C2    112.09  3.000
 CXV  C5    S4   C3     93.09  3.000
 CXV  C52   C5   C51   109.63  3.000
 CXV  C51   C5   C6    110.05  3.000
 CXV  C52   C5   C6    114.25  3.000
 CXV  C51   C5   S4    108.92  3.000
 CXV  C52   C5   S4    109.81  3.000
 CXV  C6    C5   S4    103.96  3.000
 CXV  H6    C6   C8    108.03  3.000
 CXV  H6    C6   N7    107.43  3.000
 CXV  C8    C6   N7    112.33  3.000
 CXV  H6    C6   C5    107.26  3.000
 CXV  C8    C6   C5    112.88  3.000
 CXV  N7    C6   C5    108.64  3.000
 CXV  HN7   N7   C6    108.86  3.000
 CXV  HN7   N7   C3    109.56  3.000
 CXV  C6    N7   C3    110.80  3.000
 CXV  O82   C8   O81   126.80  3.000
 CXV  O81   C8   C6    115.67  3.000
 CXV  O82   C8   C6    117.53  3.000
 CXV  C22   C21  O21   121.39  3.000
 CXV  C22   C21  N2    115.20  3.000
 CXV  O21   C21  N2    123.38  3.000
 CXV  C26   C22  C23   103.82  3.000
 CXV  C23   C22  C21   125.95  3.000
 CXV  C26   C22  C21   130.16  3.000
 CXV  C27   C23  O24   118.20  3.000
 CXV  O24   C23  C22   108.65  3.000
 CXV  C27   C23  C22   133.15  3.000
 CXV  N25   O24  C23   110.58  3.000
 CXV  C26   N25  O24   106.30  3.000
 CXV  C28   C26  N25   121.48  3.000
 CXV  C28   C26  C22   127.71  3.000
 CXV  N25   C26  C22   110.63  3.000
 CXV  C33   C28  C29   117.91  3.000
 CXV  C33   C28  C26   118.31  3.000
 CXV  C29   C28  C26   123.78  3.000
 CXV  C30   C29  C28   121.13  3.000
 CXV  C30   C29  CL    117.74  3.000
 CXV  C28   C29  CL    121.06  3.000
 CXV  H30   C30  C31   120.32  3.000
 CXV  H30   C30  C29   119.79  3.000
 CXV  C31   C30  C29   119.88  3.000
 CXV  H31   C31  C32   120.40  3.000
 CXV  H31   C31  C30   119.57  3.000
 CXV  C32   C31  C30   120.02  3.000
 CXV  H32   C32  C33   119.84  3.000
 CXV  H32   C32  C31   120.51  3.000
 CXV  C33   C32  C31   119.65  3.000
 CXV  H33   C33  C32   119.25  3.000
 CXV  H33   C33  C28   119.35  3.000
 CXV  C32   C33  C28   121.39  3.000
 CXV  H51B  C51  H51A  107.91  3.000
 CXV  H51B  C51  H51   107.52  3.000
 CXV  H51A  C51  H51   107.61  3.000
 CXV  H51B  C51  C5    111.29  3.000
 CXV  H51A  C51  C5    110.50  3.000
 CXV  H51   C51  C5    111.84  3.000
 CXV  H52B  C52  H52A  108.33  3.000
 CXV  H52B  C52  H52   108.07  3.000
 CXV  H52A  C52  H52   107.63  3.000
 CXV  H52B  C52  C5    112.04  3.000
 CXV  H52A  C52  C5    110.09  3.000
 CXV  H52   C52  C5    110.53  3.000
 CXV  H27B  C27  H27A  108.65  3.000
 CXV  H27B  C27  H27   107.95  3.000
 CXV  H27A  C27  H27   108.04  3.000
 CXV  H27B  C27  C23   110.45  3.000
 CXV  H27A  C27  C23   111.09  3.000
 CXV  H27   C27  C23   110.56  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
 CXV  CONST_01  O24  N25  C26  C22    0.00   0.0  0
 CXV  CONST_04  N25  O24  C23  C22    0.00   0.0  0
 CXV  CONST_05  N25  C26  C22  C23    0.00   0.0  0
 CXV  CONST_06  C28  C26  C22  C23  180.00   0.0  0
 CXV  CONST_07  C26  N25  O24  C23    0.00   0.0  0
 CXV  CONST_08  C26  C22  C23  O24    0.00   0.0  0
 CXV  CONST_09  C28  C26  N25  O24  180.00   0.0  0
 CXV  CONST_12  C30  C29  C28  C26  180.00   0.0  0
 CXV  CONST_13  C32  C33  C28  C26  180.00   0.0  0
 CXV  CONST_14  C31  C30  C29  C28    0.00   0.0  0
 CXV  CONST_15  C31  C32  C33  C28    0.00   0.0  0
 CXV  CONST_16  C32  C33  C28  C29    0.00   0.0  0
 CXV  CONST_17  C32  C31  C30  C29    0.00   0.0  0
 CXV  CONST_18  C33  C28  C29  C30    0.00   0.0  0
 CXV  CONST_19  C33  C32  C31  C30    0.00   0.0  0
 CXV  CONST_20  C26  C28  C29  CL     0.00   0.0  0
 CXV  CONST_21  C33  C28  C29  CL   180.00   0.0  0
 CXV  CONST_22  C31  C30  C29  CL   180.00   0.0  0
 CXV  CONST_23  N25  C26  C22  C21  180.00   0.0  0
 CXV  CONST_24  C28  C26  C22  C21    0.00   0.0  0
 CXV  CONST_25  O24  C23  C22  C21  180.00   0.0  0
 CXV  CONST_26  C27  C23  O24  N25  180.00   0.0  0
 CXV  CONST_27  C27  C23  C22  C26  180.00   0.0  0
 CXV  CONST_28  H33  C33  C28  C26    0.00   0.0  0
 CXV  CONST_29  H30  C30  C29  C28  180.00   0.0  0
 CXV  CONST_30  H32  C32  C33  C28  180.00   0.0  0
 CXV  CONST_31  H31  C31  C30  C29  180.00   0.0  0
 CXV  CONST_32  C22  C21  N2   C2   180.00   0.0  0
 CXV  CONST_34  O21  C21  N2   C2     0.00   0.0  0
 CXV  Var_01    C6   C5   S4   C3    13.41  30.0  1
 CXV  Var_02    C26  C22  C21  N2   -51.64  30.0  2
 CXV  Var_03    H52  C52  C5   S4    66.44  30.0  3
 CXV  Var_04    H51  C51  C5   S4    58.24  30.0  3
 CXV  Var_05    H27  C27  C23  C22  105.18  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
 CXV  chir_01  C2  C1  C3  N2  negativ
 CXV  chir_02  C3  S4  N7  C2  negativ
 CXV  chir_03  C6  N7  C5  C8  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
 CXV  plan-1  C21  0.020
 CXV  plan-1  C22  0.020
 CXV  plan-1  C23  0.020
 CXV  plan-1  O24  0.020
 CXV  plan-1  N25  0.020
 CXV  plan-1  C26  0.020
 CXV  plan-1  C28  0.020
 CXV  plan-1  C27  0.020
 CXV  plan-2  CL   0.020
 CXV  plan-2  C26  0.020
 CXV  plan-2  C28  0.020
 CXV  plan-2  C29  0.020
 CXV  plan-2  C30  0.020
 CXV  plan-2  C31  0.020
 CXV  plan-2  C32  0.020
 CXV  plan-2  C33  0.020
 CXV  plan-2  H30  0.020
 CXV  plan-2  H31  0.020
 CXV  plan-2  H32  0.020
 CXV  plan-2  H33  0.020
 CXV  plan-3  C2   0.020
 CXV  plan-3  N2   0.020
 CXV  plan-3  C21  0.020
 CXV  plan-3  O21  0.020
 CXV  plan-3  C22  0.020
 CXV  plan-3  HN2  0.020
 CXV  plan-4  C6   0.020
 CXV  plan-4  C8   0.020
 CXV  plan-4  O81  0.020
 CXV  plan-4  O82  0.020
 CXV  plan-5  C1   0.020
 CXV  plan-5  O1   0.020
 CXV  plan-5  C2   0.020
 CXV  plan-5  H1   0.020

