# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 18:17:15 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc(cc1)c2sc(NC(=O)NCCC(=O)NC(C)(C)C)nc2C
#
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
 VLV  VLV  N~3~-{[5-(4-acetylphenyl)-4-methyl-1,3-thiazol-2-yl]carbamoyl}-N-tert-butyl-beta-alaninamide  ligand  54  28  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VLV
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
 VLV  C13   C  C     0   0.537  11.9320   0.6071  23.1234
 VLV  C17   C  CH3   0  -0.639  11.1787  -2.2146  22.0072
 VLV  C20   C  CR6   0   0.118  20.8517   1.2057  22.6696
 VLV  C21   C  CR16  0  -0.300  21.0753   2.5481  22.3455
 VLV  C22   C  CR16  0  -0.266  22.1801   2.9282  21.6060
 VLV  C24   C  CR16  0  -0.244  22.8864   0.6422  21.4868
 VLV  C28   C  CH3   0  -0.801  24.5060   3.8146  20.0370
 VLV  C02   C  CR5   0   0.333  19.5140  -0.1626  24.3785
 VLV  C03   C  CR5   0  -0.319  19.6761   0.8148  23.4373
 VLV  C05   C  CR5   0   0.316  17.4642   0.6448  24.4087
 VLV  C08   C  C     0   0.767  15.2888   1.6936  24.3096
 VLV  C11   C  CH2   0  -0.308  12.9934   2.5110  24.3300
 VLV  C12   C  CH2   0  -0.568  12.4313   2.0319  22.9901
 VLV  C16   C  CT    0   0.099  12.5277  -1.7723  22.5738
 VLV  C18   C  CH3   0  -0.642  12.6920  -2.2544  24.0166
 VLV  C19   C  CH3   0  -0.676  13.6471  -2.3625  21.7182
 VLV  C23   C  CR6   0  -0.043  23.1078   1.9833  21.1687
 VLV  C25   C  CR16  0  -0.313  21.7769   0.2580  22.2150
 VLV  N06   N  N     0  -0.442  18.2579  -0.2459  24.9140
 VLV  N07   N  NH1   0  -0.738  16.1584   0.7410  24.7978
 VLV  N10   N  NH1   0  -0.674  14.0533   1.6655  24.8367
 VLV  N15   N  NH1   0  -0.638  12.6791  -0.3146  22.4967
 VLV  O09   O  O     0  -0.505  15.6577   2.4984  23.4664
 VLV  O14   O  O     0  -0.499  10.9448   0.3541  23.8030
 VLV  O27   O  O     0  -0.390  25.0982   1.5162  20.0091
 VLV  S04   S  S2    0   0.220  18.1755   1.6759  23.2223
 VLV  H171  H  HCH3  0   0.237  10.3469  -1.8400  22.6000
 VLV  H173  H  HCH3  0   0.225  11.0556  -1.8645  20.9811
 VLV  H172  H  HCH3  0   0.224  11.1211  -3.3041  21.9992
 VLV  H211  H  HCR6  0   0.259  20.3887   3.3126  22.6874
 VLV  H221  H  HCR6  0   0.266  22.3119   3.9782  21.3820
 VLV  H241  H  HCR6  0   0.263  23.5821  -0.1141  21.1485
 VLV  H283  H  HCH3  0   0.269  25.4207   3.9480  19.4646
 VLV  H282  H  HCH3  0   0.267  23.6660   4.1959  19.4538
 VLV  H281  H  HCH3  0   0.267  24.5648   4.4195  20.9433
 VLV  H013  H  HCH3  0   0.258  20.3795  -1.3117  25.9454
 VLV  H012  H  HCH3  0   0.255  20.5360  -2.0503  24.3585
 VLV  H011  H  HCH3  0   0.250  21.5602  -0.6868  24.7919
 VLV  H112  H  HCH2  0   0.266  13.3540   3.5344  24.2314
 VLV  H111  H  HCH2  0   0.265  12.2062   2.5230  25.0819
 VLV  H121  H  HCH2  0   0.257  13.1879   2.1362  22.2113
 VLV  H122  H  HCH2  0   0.271  11.5931   2.6748  22.7141
 VLV  H182  H  HCH3  0   0.225  13.6595  -1.9465  24.4179
 VLV  H181  H  HCH3  0   0.237  11.9113  -1.8629  24.6661
 VLV  H183  H  HCH3  0   0.226  12.6438  -3.3437  24.0546
 VLV  H193  H  HCH3  0   0.236  14.6299  -2.0684  22.0926
 VLV  H191  H  HCH3  0   0.241  13.5954  -3.4507  21.7340
 VLV  H192  H  HCH3  0   0.237  13.5641  -2.0376  20.6792
 VLV  H251  H  HCR6  0   0.268  21.6148  -0.7938  22.4083
 VLV  H071  H  HNH1  0   0.425  15.8568   0.0622  25.4838
 VLV  H101  H  HNH1  0   0.410  13.8044   0.9406  25.4912
 VLV  H151  H  HNH1  0   0.401  13.4763   0.0229  21.9807
 VLV  C26   C  C     0   0.362  24.3073   2.3618  20.3740
 VLV  C01   C  CH3   0  -0.754  20.5574  -1.0978  24.8923

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
 VLV  O27  C26   double    1.214  0.020  1.214
 VLV  C26  C28   single    1.505  0.020  1.505
 VLV  C26  C23   single    1.488  0.020  1.488
 VLV  C23  C24   aromatic  1.396  0.020  1.396
 VLV  C23  C22   aromatic  1.394  0.020  1.394
 VLV  C24  C25   aromatic  1.382  0.020  1.382
 VLV  C22  C21   aromatic  1.383  0.020  1.383
 VLV  C17  C16   single    1.529  0.020  1.529
 VLV  C25  C20   aromatic  1.400  0.020  1.400
 VLV  C19  C16   single    1.528  0.020  1.528
 VLV  C21  C20   aromatic  1.399  0.020  1.399
 VLV  C20  C03   single    1.457  0.020  1.457
 VLV  N15  C16   single    1.467  0.020  1.467
 VLV  N15  C13   single    1.342  0.020  1.342
 VLV  C16  C18   single    1.530  0.020  1.530
 VLV  C12  C13   single    1.516  0.020  1.516
 VLV  C12  C11   single    1.530  0.020  1.530
 VLV  C13  O14   double    1.225  0.020  1.225
 VLV  S04  C03   aromatic  1.743  0.020  1.743
 VLV  S04  C05   aromatic  1.725  0.020  1.725
 VLV  O09  C08   double    1.223  0.020  1.223
 VLV  C03  C02   aromatic  1.367  0.020  1.367
 VLV  C11  N10   single    1.447  0.020  1.447
 VLV  C08  N10   single    1.343  0.020  1.343
 VLV  C08  N07   single    1.379  0.020  1.379
 VLV  C02  C01   single    1.492  0.020  1.492
 VLV  C02  N06   aromatic  1.368  0.020  1.368
 VLV  C05  N07   single    1.366  0.020  1.366
 VLV  C05  N06   aromatic  1.296  0.020  1.296
 VLV  C17  H171  single    0.970  0.020  1.090
 VLV  C17  H173  single    0.970  0.020  1.090
 VLV  C17  H172  single    0.970  0.020  1.090
 VLV  C21  H211  single    0.930  0.020  1.080
 VLV  C22  H221  single    0.930  0.020  1.080
 VLV  C24  H241  single    0.930  0.020  1.080
 VLV  C28  H283  single    0.970  0.020  1.090
 VLV  C28  H282  single    0.970  0.020  1.090
 VLV  C28  H281  single    0.970  0.020  1.090
 VLV  C01  H013  single    0.970  0.020  1.090
 VLV  C01  H012  single    0.970  0.020  1.090
 VLV  C01  H011  single    0.970  0.020  1.090
 VLV  C11  H112  single    0.970  0.020  1.090
 VLV  C11  H111  single    0.970  0.020  1.090
 VLV  C12  H121  single    0.970  0.020  1.090
 VLV  C12  H122  single    0.970  0.020  1.090
 VLV  C18  H182  single    0.970  0.020  1.090
 VLV  C18  H181  single    0.970  0.020  1.090
 VLV  C18  H183  single    0.970  0.020  1.090
 VLV  C19  H193  single    0.970  0.020  1.090
 VLV  C19  H191  single    0.970  0.020  1.090
 VLV  C19  H192  single    0.970  0.020  1.090
 VLV  C25  H251  single    0.930  0.020  1.080
 VLV  N07  H071  single    0.860  0.020  1.020
 VLV  N10  H101  single    0.860  0.020  1.020
 VLV  N15  H151  single    0.860  0.020  1.020

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
 VLV  O14   C13  N15   124.47  3.000
 VLV  O14   C13  C12   120.56  3.000
 VLV  N15   C13  C12   114.91  3.000
 VLV  H172  C17  H173  107.91  3.000
 VLV  H172  C17  H171  107.91  3.000
 VLV  H173  C17  H171  108.40  3.000
 VLV  H172  C17  C16   109.77  3.000
 VLV  H173  C17  C16   110.81  3.000
 VLV  H171  C17  C16   111.91  3.000
 VLV  C25   C20  C03   121.49  3.000
 VLV  C03   C20  C21   120.56  3.000
 VLV  C25   C20  C21   117.94  3.000
 VLV  H211  C21  C22   118.78  3.000
 VLV  H211  C21  C20   120.19  3.000
 VLV  C22   C21  C20   121.02  3.000
 VLV  H221  C22  C23   120.78  3.000
 VLV  H221  C22  C21   118.35  3.000
 VLV  C23   C22  C21   120.87  3.000
 VLV  H241  C24  C25   119.13  3.000
 VLV  H241  C24  C23   119.89  3.000
 VLV  C25   C24  C23   120.97  3.000
 VLV  H281  C28  H282  106.95  3.000
 VLV  H281  C28  H283  108.90  3.000
 VLV  H282  C28  H283  108.87  3.000
 VLV  H281  C28  C26   110.88  3.000
 VLV  H282  C28  C26   110.82  3.000
 VLV  H283  C28  C26   110.33  3.000
 VLV  N06   C02  C03   114.97  3.000
 VLV  N06   C02  C01   117.97  3.000
 VLV  C03   C02  C01   127.04  3.000
 VLV  S04   C03  C02   109.64  3.000
 VLV  C02   C03  C20   130.57  3.000
 VLV  S04   C03  C20   119.79  3.000
 VLV  S04   C05  N07   123.23  3.000
 VLV  N07   C05  N06   121.52  3.000
 VLV  S04   C05  N06   115.25  3.000
 VLV  O09   C08  N10   124.18  3.000
 VLV  N10   C08  N07   115.25  3.000
 VLV  O09   C08  N07   120.57  3.000
 VLV  H111  C11  H112  106.95  3.000
 VLV  H111  C11  N10   107.11  3.000
 VLV  H112  C11  N10   109.75  3.000
 VLV  H111  C11  C12   110.04  3.000
 VLV  H112  C11  C12   109.66  3.000
 VLV  N10   C11  C12   113.12  3.000
 VLV  H122  C12  H121  107.20  3.000
 VLV  H122  C12  C11   108.60  3.000
 VLV  H121  C12  C11   109.91  3.000
 VLV  H122  C12  C13   108.84  3.000
 VLV  H121  C12  C13   112.41  3.000
 VLV  C11   C12  C13   109.78  3.000
 VLV  N15   C16  C19   106.19  3.000
 VLV  N15   C16  C18   110.57  3.000
 VLV  C19   C16  C18   109.13  3.000
 VLV  C18   C16  C17   110.67  3.000
 VLV  N15   C16  C17   111.04  3.000
 VLV  C19   C16  C17   109.11  3.000
 VLV  H183  C18  H181  107.86  3.000
 VLV  H183  C18  H182  107.93  3.000
 VLV  H181  C18  H182  108.36  3.000
 VLV  H183  C18  C16   110.04  3.000
 VLV  H181  C18  C16   111.86  3.000
 VLV  H182  C18  C16   110.66  3.000
 VLV  H192  C19  H191  107.90  3.000
 VLV  H192  C19  H193  108.33  3.000
 VLV  H191  C19  H193  107.86  3.000
 VLV  H192  C19  C16   111.24  3.000
 VLV  H191  C19  C16   110.06  3.000
 VLV  H193  C19  C16   111.31  3.000
 VLV  C26   C23  C24   119.60  3.000
 VLV  C24   C23  C22   118.29  3.000
 VLV  C26   C23  C22   122.11  3.000
 VLV  H251  C25  C24   119.01  3.000
 VLV  H251  C25  C20   120.07  3.000
 VLV  C24   C25  C20   120.89  3.000
 VLV  C05   N06  C02   111.58  3.000
 VLV  H071  N07  C08   121.05  3.000
 VLV  H071  N07  C05   115.54  3.000
 VLV  C08   N07  C05   123.41  3.000
 VLV  H101  N10  C11   117.82  3.000
 VLV  H101  N10  C08   119.79  3.000
 VLV  C11   N10  C08   121.59  3.000
 VLV  H151  N15  C16   116.17  3.000
 VLV  H151  N15  C13   116.71  3.000
 VLV  C16   N15  C13   126.89  3.000
 VLV  C05   S04  C03    88.56  3.000
 VLV  O27   C26  C23   120.58  3.000
 VLV  C23   C26  C28   118.14  3.000
 VLV  O27   C26  C28   121.28  3.000
 VLV  H011  C01  H012  107.60  3.000
 VLV  H011  C01  H013  108.28  3.000
 VLV  H012  C01  H013  107.34  3.000
 VLV  H011  C01  C02   112.07  3.000
 VLV  H012  C01  C02   111.38  3.000
 VLV  H013  C01  C02   109.98  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
 VLV  CONST_01  C23   C24  C25  C20     0.00   0.0  0
 VLV  CONST_02  C23   C22  C21  C20     0.00   0.0  0
 VLV  CONST_03  C05   S04  C03  C20   180.00   0.0  0
 VLV  CONST_04  N06   C02  C03  C20   180.00   0.0  0
 VLV  CONST_05  C24   C23  C22  C21     0.00   0.0  0
 VLV  CONST_06  C24   C25  C20  C21     0.00   0.0  0
 VLV  CONST_09  C25   C24  C23  C22     0.00   0.0  0
 VLV  CONST_10  C25   C20  C21  C22     0.00   0.0  0
 VLV  CONST_11  C03   C20  C21  C22   180.00   0.0  0
 VLV  CONST_12  C03   C20  C25  C24   180.00   0.0  0
 VLV  CONST_14  C05   S04  C03  C02     0.00   0.0  0
 VLV  CONST_15  S04   C05  N06  C02     0.00   0.0  0
 VLV  CONST_16  N06   C05  S04  C03     0.00   0.0  0
 VLV  CONST_17  C05   N06  C02  C03     0.00   0.0  0
 VLV  CONST_19  S04   C03  C02  N06     0.00   0.0  0
 VLV  CONST_20  C01   C02  C03  C20     0.00   0.0  0
 VLV  CONST_21  C26   C23  C22  C21   180.00   0.0  0
 VLV  CONST_22  C25   C24  C23  C26   180.00   0.0  0
 VLV  CONST_23  S04   C03  C02  C01   180.00   0.0  0
 VLV  CONST_24  C05   N06  C02  C01   180.00   0.0  0
 VLV  CONST_25  N07   C05  N06  C02   180.00   0.0  0
 VLV  CONST_26  N07   C05  S04  C03   180.00   0.0  0
 VLV  CONST_27  H241  C24  C25  C20   180.00   0.0  0
 VLV  CONST_28  H221  C22  C21  C20   180.00   0.0  0
 VLV  CONST_29  H251  C25  C20  C21   180.00   0.0  0
 VLV  CONST_30  H211  C21  C20  C03     0.00   0.0  0
 VLV  CONST_31  S04   C05  N07  C08     0.00   0.0  0
 VLV  CONST_32  N06   C05  N07  C08   180.00   0.0  0
 VLV  CONST_33  H071  N07  C05  N06     0.00   0.0  0
 VLV  CONST_34  O09   C08  N07  C05     0.00   0.0  0
 VLV  CONST_35  N10   C08  N07  C05   180.00   0.0  0
 VLV  CONST_36  O09   C08  N10  C11     0.00   0.0  0
 VLV  CONST_37  C16   N15  C13  C12   180.00   0.0  0
 VLV  CONST_38  O14   C13  N15  C16     0.00   0.0  0
 VLV  CONST_39  N07   C08  N10  C11   180.00   0.0  0
 VLV  CONST_40  H151  N15  C13  C12     0.00   0.0  0
 VLV  CONST_41  H101  N10  C08  O09   180.00   0.0  0
 VLV  Var_01    O27   C26  C23  C22   179.90  30.0  2
 VLV  Var_02    H013  C01  C02  C03   145.73  30.0  2
 VLV  Var_03    H283  C28  C26  C23   179.49  30.0  3
 VLV  Var_04    C17   C16  N15  C13    63.33  30.0  3
 VLV  Var_05    N10   C11  C12  C13    56.98  30.0  3
 VLV  Var_06    C12   C11  N10  C08    74.84  30.0  1
 VLV  Var_07    N15   C13  C12  C11  -108.94  30.0  3
 VLV  Var_08    H193  C19  C16  C17  -179.98  30.0  3
 VLV  Var_09    H182  C18  C16  C17   179.46  30.0  3
 VLV  Var_10    H171  C17  C16  C18    58.39  30.0  3

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
 VLV  plan-1  C20   0.020
 VLV  plan-1  C02   0.020
 VLV  plan-1  C03   0.020
 VLV  plan-1  C05   0.020
 VLV  plan-1  N06   0.020
 VLV  plan-1  N07   0.020
 VLV  plan-1  S04   0.020
 VLV  plan-1  C01   0.020
 VLV  plan-2  C28   0.020
 VLV  plan-2  C23   0.020
 VLV  plan-2  O27   0.020
 VLV  plan-2  C26   0.020
 VLV  plan-3  C20   0.020
 VLV  plan-3  C21   0.020
 VLV  plan-3  C22   0.020
 VLV  plan-3  C24   0.020
 VLV  plan-3  C03   0.020
 VLV  plan-3  C23   0.020
 VLV  plan-3  C25   0.020
 VLV  plan-3  H211  0.020
 VLV  plan-3  H221  0.020
 VLV  plan-3  H241  0.020
 VLV  plan-3  H251  0.020
 VLV  plan-3  C26   0.020
 VLV  plan-4  C13   0.020
 VLV  plan-4  C12   0.020
 VLV  plan-4  C16   0.020
 VLV  plan-4  N15   0.020
 VLV  plan-4  O14   0.020
 VLV  plan-4  H151  0.020
 VLV  plan-5  C05   0.020
 VLV  plan-5  C08   0.020
 VLV  plan-5  C11   0.020
 VLV  plan-5  N07   0.020
 VLV  plan-5  N10   0.020
 VLV  plan-5  O09   0.020
 VLV  plan-5  H071  0.020
 VLV  plan-5  H101  0.020

