# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 06:35:00 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1scc(n1)C(=O)Nc2ccccc2N3CCCCC3
#
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
 2HV  2HV  2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide  ligand  44  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2HV
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
 2HV  O1   O  O     0  -0.465  -0.1430  -3.2931   0.5650
 2HV  C5   C  C     0   0.505  -0.0303  -2.1144   0.2697
 2HV  C3   C  CR5   0   0.227   1.2857  -1.4298   0.3138
 2HV  N1   N  N     0  -0.460   1.3864  -0.0993   0.0138
 2HV  C4   C  CR15  0  -0.527   2.4459  -2.0406   0.6593
 2HV  S    S  S2    0   0.268   3.7408  -0.9143   0.6180
 2HV  C2   C  CR5   0   0.314   2.6068   0.3056   0.1321
 2HV  N    N  NH1   0  -0.687   2.9644   1.6059  -0.1071
 2HV  C1   C  C     0   0.534   4.2330   2.0937   0.0309
 2HV  O    O  O     0  -0.452   5.1445   1.3593   0.3605
 2HV  C    C  CH3   0  -0.787   4.3755   3.5645  -0.2159
 2HV  N2   N  NH1   0  -0.749  -1.0358  -1.2992  -0.1091
 2HV  C6   C  CR6   0   0.329  -2.3996  -1.5611  -0.2177
 2HV  C11  C  CR6   0   0.243  -3.2266  -0.4233  -0.3226
 2HV  C10  C  CR16  0  -0.304  -4.5920  -0.5938  -0.5051
 2HV  C9   C  CR16  0  -0.269  -5.1490  -1.8653  -0.5709
 2HV  C8   C  CR16  0  -0.260  -4.3325  -2.9772  -0.4441
 2HV  C7   C  CR16  0  -0.322  -2.9615  -2.8337  -0.2704
 2HV  N3   N  NT    0  -0.520  -2.6002   0.8400  -0.2506
 2HV  C16  C  CH2   0  -0.295  -3.1455   1.8860  -1.1016
 2HV  C15  C  CH2   0  -0.434  -2.1658   3.0474  -1.1841
 2HV  C14  C  CH2   0  -0.442  -1.8399   3.5822   0.2057
 2HV  C13  C  CH2   0  -0.442  -1.3664   2.4550   1.1148
 2HV  C12  C  CH2   0  -0.312  -2.3636   1.3076   1.1157
 2HV  H4   H  HCR5  0   0.313   2.6058  -3.0712   0.9331
 2HV  H3   H  HNH1  0   0.428   2.2148   2.2239  -0.3855
 2HV  H1   H  HCH3  0   0.288   4.1046   4.1055   0.6927
 2HV  H2   H  HCH3  0   0.277   5.4059   3.8048  -0.4626
 2HV  H    H  HCH3  0   0.270   3.7221   3.9125  -1.0144
 2HV  H5   H  HNH1  0   0.420  -0.7970  -0.3306  -0.3057
 2HV  H9   H  HCR6  0   0.258  -5.2321   0.2751  -0.5895
 2HV  H8   H  HCR6  0   0.254  -6.2158  -1.9810  -0.7098
 2HV  H7   H  HCR6  0   0.255  -4.7560  -3.9721  -0.4902
 2HV  H6   H  HCR6  0   0.272  -2.3393  -3.7110  -0.1946
 2HV  H18  H  HCH2  0   0.247  -3.3266   1.4701  -2.0942
 2HV  H19  H  HCH2  0   0.201  -4.1118   2.2592  -0.7262
 2HV  H16  H  HCH2  0   0.218  -1.2501   2.7071  -1.6770
 2HV  H17  H  HCH2  0   0.234  -2.5941   3.8342  -1.8090
 2HV  H14  H  HCH2  0   0.235  -1.0860   4.3698   0.1455
 2HV  H15  H  HCH2  0   0.213  -2.7376   4.0392   0.6359
 2HV  H12  H  HCH2  0   0.218  -0.3968   2.0798   0.7724
 2HV  H13  H  HCH2  0   0.235  -1.2282   2.8143   2.1370
 2HV  H11  H  HCH2  0   0.220  -3.3084   1.6316   1.5814
 2HV  H10  H  HCH2  0   0.251  -1.9849   0.4789   1.7168

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
 2HV  C14  C13  single    1.524  0.020  1.524
 2HV  C14  C15  single    1.524  0.020  1.524
 2HV  C    C1   single    1.498  0.020  1.498
 2HV  C13  C12  single    1.520  0.020  1.520
 2HV  C15  C16  single    1.522  0.020  1.522
 2HV  C1   N    single    1.366  0.020  1.366
 2HV  C1   O    double    1.216  0.020  1.216
 2HV  C12  N3   single    1.463  0.020  1.463
 2HV  C16  N3   single    1.455  0.020  1.455
 2HV  N    C2   single    1.370  0.020  1.370
 2HV  N3   C11  single    1.412  0.020  1.412
 2HV  C2   N1   aromatic  1.291  0.020  1.291
 2HV  C2   S    aromatic  1.735  0.020  1.735
 2HV  N1   C3   aromatic  1.368  0.020  1.368
 2HV  C11  C10  aromatic  1.388  0.020  1.388
 2HV  C11  C6   aromatic  1.411  0.020  1.411
 2HV  C10  C9   aromatic  1.390  0.020  1.390
 2HV  S    C4   aromatic  1.717  0.020  1.717
 2HV  N2   C6   single    1.393  0.020  1.393
 2HV  N2   C5   single    1.349  0.020  1.349
 2HV  C6   C7   aromatic  1.392  0.020  1.392
 2HV  C3   C5   single    1.484  0.020  1.484
 2HV  C3   C4   aromatic  1.356  0.020  1.356
 2HV  C9   C8   aromatic  1.385  0.020  1.385
 2HV  C5   O1   double    1.220  0.020  1.220
 2HV  C7   C8   aromatic  1.389  0.020  1.389
 2HV  C4   H4   single    0.930  0.020  1.080
 2HV  N    H3   single    0.860  0.020  1.020
 2HV  C    H1   single    0.970  0.020  1.090
 2HV  C    H2   single    0.970  0.020  1.090
 2HV  C    H    single    0.970  0.020  1.090
 2HV  N2   H5   single    0.860  0.020  1.020
 2HV  C10  H9   single    0.930  0.020  1.080
 2HV  C9   H8   single    0.930  0.020  1.080
 2HV  C8   H7   single    0.930  0.020  1.080
 2HV  C7   H6   single    0.930  0.020  1.080
 2HV  C16  H18  single    0.970  0.020  1.090
 2HV  C16  H19  single    0.970  0.020  1.090
 2HV  C15  H16  single    0.970  0.020  1.090
 2HV  C15  H17  single    0.970  0.020  1.090
 2HV  C14  H14  single    0.970  0.020  1.090
 2HV  C14  H15  single    0.970  0.020  1.090
 2HV  C13  H12  single    0.970  0.020  1.090
 2HV  C13  H13  single    0.970  0.020  1.090
 2HV  C12  H11  single    0.970  0.020  1.090
 2HV  C12  H10  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
 2HV  N2   C5   C3   112.99  3.000
 2HV  C3   C5   O1   121.35  3.000
 2HV  N2   C5   O1   125.65  3.000
 2HV  C4   C3   N1   115.54  3.000
 2HV  C4   C3   C5   123.95  3.000
 2HV  N1   C3   C5   120.50  3.000
 2HV  C2   N1   C3   110.77  3.000
 2HV  H4   C4   S    121.42  3.000
 2HV  H4   C4   C3   128.48  3.000
 2HV  S    C4   C3   110.10  3.000
 2HV  C2   S    C4    88.57  3.000
 2HV  N    C2   S    123.08  3.000
 2HV  S    C2   N1   115.02  3.000
 2HV  N    C2   N1   121.90  3.000
 2HV  H3   N    C1   119.88  3.000
 2HV  H3   N    C2   115.78  3.000
 2HV  C1   N    C2   124.32  3.000
 2HV  C    C1   O    124.49  3.000
 2HV  O    C1   N    120.51  3.000
 2HV  C    C1   N    114.98  3.000
 2HV  H    C    H2   109.38  3.000
 2HV  H    C    H1   107.64  3.000
 2HV  H2   C    H1   108.34  3.000
 2HV  H    C    C1   112.18  3.000
 2HV  H2   C    C1   110.17  3.000
 2HV  H1   C    C1   109.02  3.000
 2HV  H5   N2   C6   113.20  3.000
 2HV  H5   N2   C5   117.06  3.000
 2HV  C6   N2   C5   129.66  3.000
 2HV  C7   C6   C11  119.86  3.000
 2HV  C7   C6   N2   124.75  3.000
 2HV  C11  C6   N2   115.35  3.000
 2HV  N3   C11  C10  123.58  3.000
 2HV  C10  C11  C6   119.17  3.000
 2HV  N3   C11  C6   117.25  3.000
 2HV  H9   C10  C9   119.58  3.000
 2HV  H9   C10  C11  119.55  3.000
 2HV  C9   C10  C11  120.86  3.000
 2HV  H8   C9   C8   120.47  3.000
 2HV  H8   C9   C10  119.94  3.000
 2HV  C8   C9   C10  119.59  3.000
 2HV  H7   C8   C7   119.11  3.000
 2HV  H7   C8   C9   120.22  3.000
 2HV  C7   C8   C9   120.67  3.000
 2HV  H6   C7   C8   119.61  3.000
 2HV  H6   C7   C6   120.54  3.000
 2HV  C8   C7   C6   119.83  3.000
 2HV  C12  N3   C16  112.15  3.000
 2HV  C16  N3   C11  116.57  3.000
 2HV  C12  N3   C11  113.91  3.000
 2HV  H19  C16  H18  107.07  3.000
 2HV  H19  C16  C15  108.94  3.000
 2HV  H18  C16  C15  110.39  3.000
 2HV  H19  C16  N3   111.91  3.000
 2HV  H18  C16  N3   108.68  3.000
 2HV  C15  C16  N3   109.83  3.000
 2HV  H17  C15  H16  107.12  3.000
 2HV  H17  C15  C14  110.65  3.000
 2HV  H16  C15  C14  109.93  3.000
 2HV  H17  C15  C16  109.17  3.000
 2HV  H16  C15  C16  109.02  3.000
 2HV  C14  C15  C16  110.86  3.000
 2HV  H15  C14  H14  106.66  3.000
 2HV  H15  C14  C13  109.20  3.000
 2HV  H14  C14  C13  110.61  3.000
 2HV  H15  C14  C15  109.22  3.000
 2HV  H14  C14  C15  110.51  3.000
 2HV  C13  C14  C15  110.54  3.000
 2HV  H13  C13  H12  107.07  3.000
 2HV  H13  C13  C12  109.32  3.000
 2HV  H12  C13  C12  108.82  3.000
 2HV  H13  C13  C14  110.75  3.000
 2HV  H12  C13  C14  110.01  3.000
 2HV  C12  C13  C14  110.79  3.000
 2HV  H10  C12  H11  106.73  3.000
 2HV  H10  C12  C13  110.23  3.000
 2HV  H11  C12  C13  109.92  3.000
 2HV  H10  C12  N3   109.13  3.000
 2HV  H11  C12  N3   110.48  3.000
 2HV  C13  C12  N3   110.29  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
 2HV  CONST_01  S    C2   N1   C3      0.00   0.0  0
 2HV  CONST_02  C2   S    C4   C3      0.00   0.0  0
 2HV  CONST_03  C4   S    C2   N1      0.00   0.0  0
 2HV  CONST_04  S    C4   C3   N1      0.00   0.0  0
 2HV  CONST_05  C2   N1   C3   C4      0.00   0.0  0
 2HV  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 2HV  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 2HV  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 2HV  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 2HV  CONST_10  C7   C6   C11  C10     0.00   0.0  0
 2HV  CONST_11  C7   C8   C9   C10     0.00   0.0  0
 2HV  CONST_12  N3   C11  C10  C9    180.00   0.0  0
 2HV  CONST_13  N3   C11  C6   C7    180.00   0.0  0
 2HV  CONST_14  C2   N1   C3   C5    180.00   0.0  0
 2HV  CONST_15  S    C4   C3   C5    180.00   0.0  0
 2HV  CONST_16  N    C2   N1   C3    180.00   0.0  0
 2HV  CONST_17  N    C2   S    C4    180.00   0.0  0
 2HV  CONST_18  N3   C11  C6   N2      0.00   0.0  0
 2HV  CONST_19  C10  C11  C6   N2    180.00   0.0  0
 2HV  CONST_20  C8   C7   C6   N2    180.00   0.0  0
 2HV  CONST_21  H4   C4   C3   N1    180.00   0.0  0
 2HV  CONST_22  H9   C10  C11  C6    180.00   0.0  0
 2HV  CONST_23  H7   C8   C7   C6    180.00   0.0  0
 2HV  CONST_24  H8   C9   C10  C11   180.00   0.0  0
 2HV  CONST_25  H6   C7   C6   C11   180.00   0.0  0
 2HV  CONST_26  C6   N2   C5   C3    180.00   0.0  0
 2HV  CONST_27  C11  C6   N2   C5    180.00   0.0  0
 2HV  CONST_29  C1   N    C2   N1    180.00   0.0  0
 2HV  CONST_30  C1   N    C2   S       0.00   0.0  0
 2HV  CONST_31  H3   N    C2   N1      0.00   0.0  0
 2HV  CONST_32  H5   N2   C6   C11     0.00   0.0  0
 2HV  CONST_33  C6   N2   C5   O1      0.00   0.0  0
 2HV  CONST_34  C    C1   N    C2    180.00   0.0  0
 2HV  CONST_35  O    C1   N    C2      0.00   0.0  0
 2HV  Var_01    C12  N3   C11  C6    -83.50  30.0  2
 2HV  Var_02    C13  C12  N3   C11   164.38  30.0  1
 2HV  Var_03    C15  C16  N3   C11  -165.37  30.0  1
 2HV  Var_04    C14  C13  C12  N3     55.71  30.0  1
 2HV  Var_05    C14  C15  C16  N3    -56.75  30.0  1
 2HV  Var_06    C13  C14  C15  C16    53.39  30.0  1
 2HV  Var_07    C12  C13  C14  C15   -52.82  30.0  1
 2HV  Var_08    N1   C3   C5   O1   -178.25  30.0  2
 2HV  Var_09    H1   C    C1   N      82.83  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
 2HV  plan-1  C5   0.020
 2HV  plan-1  C3   0.020
 2HV  plan-1  N1   0.020
 2HV  plan-1  C4   0.020
 2HV  plan-1  S    0.020
 2HV  plan-1  C2   0.020
 2HV  plan-1  N    0.020
 2HV  plan-1  H4   0.020
 2HV  plan-2  N2   0.020
 2HV  plan-2  C6   0.020
 2HV  plan-2  C11  0.020
 2HV  plan-2  C10  0.020
 2HV  plan-2  C9   0.020
 2HV  plan-2  C8   0.020
 2HV  plan-2  C7   0.020
 2HV  plan-2  N3   0.020
 2HV  plan-2  H9   0.020
 2HV  plan-2  H8   0.020
 2HV  plan-2  H7   0.020
 2HV  plan-2  H6   0.020
 2HV  plan-3  O1   0.020
 2HV  plan-3  C5   0.020
 2HV  plan-3  C3   0.020
 2HV  plan-3  N2   0.020
 2HV  plan-3  C6   0.020
 2HV  plan-3  H5   0.020
 2HV  plan-4  C2   0.020
 2HV  plan-4  N    0.020
 2HV  plan-4  C1   0.020
 2HV  plan-4  O    0.020
 2HV  plan-4  C    0.020
 2HV  plan-4  H3   0.020

