# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 10:59:42 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(NC(=O)NCCOCCC(C)(C)C)sc1C#Cc2ccncc2
#
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
 WJV  WJV  N-[2-(3,3-dimethylbutoxy)ethyl]-N'-{4-methyl-5-[(pyridin-4-yl)ethynyl]-1,3-thiazol-2-yl}urea  ligand  53  27  .  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_WJV
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
 WJV  C1   C  CH3   0  -0.737  19.3772   -7.6143  25.4494
 WJV  C11  C  CH2   0  -0.328  11.2958   -5.7273  24.1140
 WJV  C12  C  CH2   0  -0.178  10.5735   -6.9817  23.6373
 WJV  C14  C  CH2   0  -0.187  11.3981   -7.3653  21.4374
 WJV  C15  C  CH2   0  -0.436  10.1349   -7.6165  20.6243
 WJV  C16  C  CT    0  -0.076   9.6376   -9.0642  20.4577
 WJV  C17  C  CH3   0  -0.651  10.7717   -9.9917  20.0200
 WJV  C18  C  CH3   0  -0.635   9.0082   -9.5992  21.7461
 WJV  C19  C  CH3   0  -0.636   8.5612   -9.0534  19.3688
 WJV  C2   C  CR5   0   0.324  18.1701   -7.1506  24.7150
 WJV  C20  C  CSP   0   0.212  19.1861   -6.7049  22.4789
 WJV  C21  C  CSP   0   0.137  20.0844   -6.6539  21.6697
 WJV  C22  C  CR6   0  -0.038  21.1296   -6.6104  20.7138
 WJV  C23  C  CR16  0  -0.371  22.4239   -7.0276  21.0344
 WJV  C24  C  CR16  0  -0.063  23.4032   -6.9639  20.0583
 WJV  C26  C  CR16  0  -0.064  21.9565   -6.1317  18.5200
 WJV  C27  C  CR16  0  -0.366  20.9005   -6.1502  19.4143
 WJV  C3   C  CR5   0  -0.517  18.1370   -6.7535  23.4033
 WJV  C5   C  CR5   0   0.320  16.0306   -6.6625  24.5724
 WJV  C8   C  C     0   0.771  13.7132   -6.0823  24.2160
 WJV  N10  N  NH1   0  -0.662  12.5187   -6.0256  24.8245
 WJV  N25  N  N     0  -0.403  23.1887   -6.5274  18.8216
 WJV  N6   N  N     0  -0.436  16.9735   -7.0932  25.3574
 WJV  N7   N  NH1   0  -0.735  14.7492   -6.5403  25.0117
 WJV  O13  O  O2    0  -0.478  11.3534   -7.7814  22.7870
 WJV  O9   O  O     0  -0.504  13.9373   -5.7408  23.0639
 WJV  S4   S  S2    0   0.233  16.5166   -6.2783  22.9594
 WJV  H1   H  HCH3  0   0.258  19.5870   -6.9579  26.2952
 WJV  H2   H  HCH3  0   0.257  19.2228   -8.6175  25.8487
 WJV  H3   H  HCH3  0   0.249  20.2546   -7.6325  24.8064
 WJV  H4   H  HCH2  0   0.257  11.5213   -5.0544  23.2879
 WJV  H5   H  HCH2  0   0.261  10.6324   -5.1825  24.7879
 WJV  H6   H  HCH2  0   0.216   9.6235   -6.6828  23.1777
 WJV  H7   H  HCH2  0   0.230  10.3216   -7.5980  24.5046
 WJV  H8   H  HCH2  0   0.224  12.2397   -7.8997  20.9919
 WJV  H9   H  HCH2  0   0.213  11.6430   -6.2984  21.3630
 WJV  H10  H  HCH2  0   0.225  10.3517   -7.2120  19.6285
 WJV  H11  H  HCH2  0   0.225   9.3094   -7.0052  21.0057
 WJV  H12  H  HCH3  0   0.224  11.5349  -10.1040  20.7923
 WJV  H13  H  HCH3  0   0.223  10.3867  -10.9897  19.7992
 WJV  H14  H  HCH3  0   0.219  11.2643   -9.6224  19.1171
 WJV  H15  H  HCH3  0   0.213   8.2017   -8.9477  22.0916
 WJV  H16  H  HCH3  0   0.214   8.5800  -10.5905  21.5788
 WJV  H17  H  HCH3  0   0.230   9.7356   -9.6846  22.5512
 WJV  H18  H  HCH3  0   0.219   7.7419   -8.3801  19.6312
 WJV  H19  H  HCH3  0   0.218   8.9684   -8.7239  18.4101
 WJV  H20  H  HCH3  0   0.220   8.1372  -10.0497  19.2259
 WJV  H21  H  HCR6  0   0.273  22.6616   -7.3937  22.0237
 WJV  H22  H  HCR6  0   0.267  24.4130   -7.2831  20.2914
 WJV  H23  H  HCR6  0   0.267  21.7951   -5.7789  17.5075
 WJV  H24  H  HCR6  0   0.273  19.9193   -5.8147  19.1079
 WJV  H25  H  HNH1  0   0.406  12.4218   -6.3950  25.7581
 WJV  H26  H  HNH1  0   0.426  14.5944   -6.8115  25.9738

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
 WJV  C26  C27  aromatic  1.384  0.020  1.384
 WJV  C26  N25  aromatic  1.329  0.020  1.329
 WJV  C17  C16  single    1.529  0.020  1.529
 WJV  C27  C22  aromatic  1.397  0.020  1.397
 WJV  N25  C24  aromatic  1.329  0.020  1.329
 WJV  C19  C16  single    1.531  0.020  1.531
 WJV  C16  C15  single    1.540  0.020  1.540
 WJV  C16  C18  single    1.530  0.020  1.530
 WJV  C24  C23  aromatic  1.384  0.020  1.384
 WJV  C15  C14  single    1.523  0.020  1.523
 WJV  C22  C23  aromatic  1.397  0.020  1.397
 WJV  C22  C21  single    1.417  0.020  1.417
 WJV  C14  O13  single    1.413  0.020  1.413
 WJV  C21  C20  triple    1.210  0.020  1.210
 WJV  C20  C3   single    1.399  0.020  1.399
 WJV  O9   C8   double    1.222  0.020  1.222
 WJV  S4   C3   aromatic  1.746  0.020  1.746
 WJV  S4   C5   aromatic  1.728  0.020  1.728
 WJV  O13  C12  single    1.404  0.020  1.404
 WJV  C12  C11  single    1.524  0.020  1.524
 WJV  C3   C2   aromatic  1.371  0.020  1.371
 WJV  C11  N10  single    1.445  0.020  1.445
 WJV  C8   N10  single    1.342  0.020  1.342
 WJV  C8   N7   single    1.384  0.020  1.384
 WJV  C5   N7   single    1.360  0.020  1.360
 WJV  C5   N6   aromatic  1.300  0.020  1.300
 WJV  C2   N6   aromatic  1.359  0.020  1.359
 WJV  C2   C1   single    1.487  0.020  1.487
 WJV  C1   H1   single    0.970  0.020  1.090
 WJV  C1   H2   single    0.970  0.020  1.090
 WJV  C1   H3   single    0.970  0.020  1.090
 WJV  C11  H4   single    0.970  0.020  1.090
 WJV  C11  H5   single    0.970  0.020  1.090
 WJV  C12  H6   single    0.970  0.020  1.090
 WJV  C12  H7   single    0.970  0.020  1.090
 WJV  C14  H8   single    0.970  0.020  1.090
 WJV  C14  H9   single    0.970  0.020  1.090
 WJV  C15  H10  single    0.970  0.020  1.090
 WJV  C15  H11  single    0.970  0.020  1.090
 WJV  C17  H12  single    0.970  0.020  1.090
 WJV  C17  H13  single    0.970  0.020  1.090
 WJV  C17  H14  single    0.970  0.020  1.090
 WJV  C18  H15  single    0.970  0.020  1.090
 WJV  C18  H16  single    0.970  0.020  1.090
 WJV  C18  H17  single    0.970  0.020  1.090
 WJV  C19  H18  single    0.970  0.020  1.090
 WJV  C19  H19  single    0.970  0.020  1.090
 WJV  C19  H20  single    0.970  0.020  1.090
 WJV  C23  H21  single    0.930  0.020  1.080
 WJV  C24  H22  single    0.930  0.020  1.080
 WJV  C26  H23  single    0.930  0.020  1.080
 WJV  C27  H24  single    0.930  0.020  1.080
 WJV  N10  H25  single    0.860  0.020  1.020
 WJV  N7   H26  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
 WJV  H3   C1   H2   108.37  3.000
 WJV  H3   C1   H1   108.25  3.000
 WJV  H2   C1   H1   107.26  3.000
 WJV  H3   C1   C2   111.59  3.000
 WJV  H2   C1   C2   110.65  3.000
 WJV  H1   C1   C2   110.57  3.000
 WJV  H5   C11  H4   106.61  3.000
 WJV  H5   C11  N10  108.30  3.000
 WJV  H4   C11  N10  108.97  3.000
 WJV  H5   C11  C12  108.42  3.000
 WJV  H4   C11  C12  111.68  3.000
 WJV  N10  C11  C12  112.63  3.000
 WJV  H7   C12  H6   106.64  3.000
 WJV  H7   C12  O13  106.70  3.000
 WJV  H6   C12  O13  112.50  3.000
 WJV  H7   C12  C11  108.97  3.000
 WJV  H6   C12  C11  108.50  3.000
 WJV  O13  C12  C11  113.27  3.000
 WJV  H9   C14  H8   106.04  3.000
 WJV  H9   C14  O13  110.99  3.000
 WJV  H8   C14  O13  105.66  3.000
 WJV  H9   C14  C15  108.02  3.000
 WJV  H8   C14  C15  109.92  3.000
 WJV  O13  C14  C15  115.79  3.000
 WJV  H11  C15  H10  105.03  3.000
 WJV  H11  C15  C16  108.59  3.000
 WJV  H10  C15  C16  108.20  3.000
 WJV  H11  C15  C14  110.31  3.000
 WJV  H10  C15  C14  105.07  3.000
 WJV  C16  C15  C14  118.73  3.000
 WJV  C19  C16  C18  108.18  3.000
 WJV  C18  C16  C17  109.51  3.000
 WJV  C19  C16  C17  108.79  3.000
 WJV  C18  C16  C15  111.74  3.000
 WJV  C19  C16  C15  107.30  3.000
 WJV  C17  C16  C15  111.20  3.000
 WJV  H14  C17  H13  107.50  3.000
 WJV  H14  C17  H12  107.71  3.000
 WJV  H13  C17  H12  107.18  3.000
 WJV  H14  C17  C16  111.47  3.000
 WJV  H13  C17  C16  110.53  3.000
 WJV  H12  C17  C16  112.24  3.000
 WJV  H17  C18  H16  107.70  3.000
 WJV  H17  C18  H15  107.83  3.000
 WJV  H16  C18  H15  107.46  3.000
 WJV  H17  C18  C16  112.04  3.000
 WJV  H16  C18  C16  110.45  3.000
 WJV  H15  C18  C16  111.18  3.000
 WJV  H20  C19  H19  107.76  3.000
 WJV  H20  C19  H18  107.60  3.000
 WJV  H19  C19  H18  107.73  3.000
 WJV  H20  C19  C16  111.07  3.000
 WJV  H19  C19  C16  111.36  3.000
 WJV  H18  C19  C16  111.14  3.000
 WJV  N6   C2   C3   114.75  3.000
 WJV  N6   C2   C1   119.63  3.000
 WJV  C3   C2   C1   125.62  3.000
 WJV  C3   C20  C21  180.00  3.000
 WJV  C22  C21  C20  180.00  3.000
 WJV  C27  C22  C23  117.62  3.000
 WJV  C23  C22  C21  121.28  3.000
 WJV  C27  C22  C21  121.09  3.000
 WJV  H21  C23  C24  120.35  3.000
 WJV  H21  C23  C22  120.98  3.000
 WJV  C24  C23  C22  118.67  3.000
 WJV  H22  C24  N25  116.55  3.000
 WJV  H22  C24  C23  119.58  3.000
 WJV  N25  C24  C23  123.86  3.000
 WJV  H23  C26  N25  116.54  3.000
 WJV  H23  C26  C27  119.61  3.000
 WJV  N25  C26  C27  123.85  3.000
 WJV  H24  C27  C26  120.34  3.000
 WJV  H24  C27  C22  120.96  3.000
 WJV  C26  C27  C22  118.69  3.000
 WJV  S4   C3   C20  121.23  3.000
 WJV  S4   C3   C2   110.15  3.000
 WJV  C20  C3   C2   128.62  3.000
 WJV  S4   C5   N7   123.13  3.000
 WJV  N7   C5   N6   121.19  3.000
 WJV  S4   C5   N6   115.67  3.000
 WJV  O9   C8   N7   119.80  3.000
 WJV  N7   C8   N10  114.81  3.000
 WJV  O9   C8   N10  125.36  3.000
 WJV  H25  N10  C8   119.32  3.000
 WJV  H25  N10  C11  116.69  3.000
 WJV  C8   N10  C11  122.62  3.000
 WJV  C26  N25  C24  117.30  3.000
 WJV  C5   N6   C2   111.53  3.000
 WJV  H26  N7   C8   121.39  3.000
 WJV  H26  N7   C5   115.30  3.000
 WJV  C8   N7   C5   123.31  3.000
 WJV  C14  O13  C12  115.36  3.000
 WJV  C5   S4   C3    87.89  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
 WJV  CONST_01  C5   S4   C3   C2     0.00   0.0  0
 WJV  CONST_02  S4   C5   N6   C2     0.00   0.0  0
 WJV  CONST_03  N25  C26  C27  C22    0.00   0.0  0
 WJV  CONST_04  N25  C24  C23  C22    0.00   0.0  0
 WJV  CONST_05  C26  N25  C24  C23    0.00   0.0  0
 WJV  CONST_06  C26  C27  C22  C23    0.00   0.0  0
 WJV  CONST_07  C27  C26  N25  C24    0.00   0.0  0
 WJV  CONST_08  C27  C22  C23  C24    0.00   0.0  0
 WJV  CONST_09  N6   C5   S4   C3     0.00   0.0  0
 WJV  CONST_10  C5   N6   C2   C3     0.00   0.0  0
 WJV  CONST_11  S4   C3   C2   N6     0.00   0.0  0
 WJV  CONST_12  S4   C3   C2   C1   180.00   0.0  0
 WJV  CONST_13  C5   N6   C2   C1   180.00   0.0  0
 WJV  CONST_14  N7   C5   N6   C2   180.00   0.0  0
 WJV  CONST_15  C5   S4   C3   C20  180.00   0.0  0
 WJV  CONST_16  N6   C2   C3   C20  180.00   0.0  0
 WJV  CONST_17  C26  C27  C22  C21  180.00   0.0  0
 WJV  CONST_18  C24  C23  C22  C21  180.00   0.0  0
 WJV  CONST_19  N7   C5   S4   C3   180.00   0.0  0
 WJV  CONST_20  H23  C26  C27  C22  180.00   0.0  0
 WJV  CONST_21  H22  C24  C23  C22  180.00   0.0  0
 WJV  CONST_22  H24  C27  C22  C23  180.00   0.0  0
 WJV  CONST_23  H21  C23  C22  C27  180.00   0.0  0
 WJV  CONST_24  S4   C5   N7   C8     0.00   0.0  0
 WJV  CONST_25  N6   C5   N7   C8   180.00   0.0  0
 WJV  CONST_26  H26  N7   C5   N6     0.00   0.0  0
 WJV  CONST_27  O9   C8   N7   C5     0.00   0.0  0
 WJV  CONST_28  N10  C8   N7   C5   180.00   0.0  0
 WJV  CONST_29  O9   C8   N10  C11    0.00   0.0  0
 WJV  CONST_30  N7   C8   N10  C11  180.00   0.0  0
 WJV  CONST_31  H25  N10  C8   O9   180.00   0.0  0
 WJV  Var_01    H1   C1   C2   C3   118.88  30.0  2
 WJV  Var_02    C15  C14  O13  C12  -73.59  30.0  2
 WJV  Var_03    C8   N10  C11  C12   92.79  30.0  3
 WJV  Var_04    C17  C16  C15  C14  -49.02  30.0  2
 WJV  Var_05    O13  C14  C15  C16  -60.16  30.0  3
 WJV  Var_06    O13  C12  C11  N10  -58.58  30.0  1
 WJV  Var_07    H6   C12  O13  C14   42.36  30.0  3
 WJV  Var_08    H12  C17  C16  C15   66.62  30.0  3
 WJV  Var_09    H18  C19  C16  C15  -58.11  30.0  3
 WJV  Var_10    H15  C18  C16  C15   55.53  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
 WJV  plan-1  C1   0.020
 WJV  plan-1  C2   0.020
 WJV  plan-1  C20  0.020
 WJV  plan-1  C21  0.020
 WJV  plan-1  C3   0.020
 WJV  plan-1  C5   0.020
 WJV  plan-1  N6   0.020
 WJV  plan-1  N7   0.020
 WJV  plan-1  S4   0.020
 WJV  plan-2  C20  0.020
 WJV  plan-2  C21  0.020
 WJV  plan-2  C22  0.020
 WJV  plan-2  C23  0.020
 WJV  plan-2  C24  0.020
 WJV  plan-2  C26  0.020
 WJV  plan-2  C27  0.020
 WJV  plan-2  N25  0.020
 WJV  plan-2  H21  0.020
 WJV  plan-2  H22  0.020
 WJV  plan-2  H23  0.020
 WJV  plan-2  H24  0.020
 WJV  plan-3  C11  0.020
 WJV  plan-3  C5   0.020
 WJV  plan-3  C8   0.020
 WJV  plan-3  N10  0.020
 WJV  plan-3  N7   0.020
 WJV  plan-3  O9   0.020
 WJV  plan-3  H25  0.020
 WJV  plan-3  H26  0.020

