# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 06:35:23 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1csc(NC(=O)[C@@H]2CNCCN2)n1
#
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
 BQH  BQH  (2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide  ligand  31  17  .  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_BQH
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
 BQH  N    N  NH1   0  -0.605   3.6790   0.8777  -0.5991
 BQH  CA   C  CH1   0  -0.208   2.6312  -0.1049  -0.4623
 BQH  C    C  C     0   0.555   1.3002   0.5833  -0.2420
 BQH  O    O  O     0  -0.435   1.1644   1.7631   0.0093
 BQH  CB   C  CH2   0  -0.269   2.9527  -1.0067   0.7369
 BQH  CAA  C  CH3   0  -0.773  -4.4389  -2.2779  -0.2516
 BQH  CAD  C  CR15  0  -0.505  -3.1561   1.2811   0.2885
 BQH  CAE  C  CH2   0  -0.292   5.2915  -0.6383   0.3913
 BQH  CAF  C  CH2   0  -0.295   4.9793   0.2552  -0.7932
 BQH  CAO  C  CR5   0   0.223  -3.2492  -0.0513   0.0307
 BQH  CAP  C  CR5   0   0.300  -1.0771   0.1454  -0.1346
 BQH  NAH  N  N     0  -0.435  -2.0608  -0.6860  -0.2087
 BQH  NAI  N  NH1   0  -0.602   4.2389  -1.6311   0.5131
 BQH  NAK  N  NH1   0  -0.701   0.2213  -0.2450  -0.3386
 BQH  OAB  O  O     0  -0.396  -5.5744  -0.2281   0.2022
 BQH  SAL  S  S2    0   0.265  -1.5204   1.7835   0.2362
 BQH  H1   H  HNH1  0   0.358   3.4803   1.4989  -1.3726
 BQH  H3   H  HCH1  0   0.252   2.5322  -0.7586  -1.3469
 BQH  H4   H  HCH2  0   0.209   2.9213  -0.3916   1.6504
 BQH  H5   H  HCH2  0   0.242   2.1960  -1.7867   0.8388
 BQH  H6   H  HCH3  0   0.267  -3.7880  -2.7595   0.4793
 BQH  H7   H  HCH3  0   0.261  -5.4264  -2.7315  -0.2114
 BQH  H8   H  HCH3  0   0.268  -3.9972  -2.4646  -1.2318
 BQH  H9   H  HCR5  0   0.316  -3.9507   1.9771   0.5064
 BQH  H10  H  HCH2  0   0.236   6.2454  -1.1430   0.2312
 BQH  H11  H  HCH2  0   0.196   5.3926  -0.0143   1.2927
 BQH  H12  H  HCH2  0   0.198   5.0269  -0.3464  -1.7135
 BQH  H13  H  HCH2  0   0.239   5.7319   1.0406  -0.8747
 BQH  H14  H  HNH1  0   0.360   4.4415  -2.2662   1.2734
 BQH  H16  H  HNH1  0   0.430   0.3511  -1.2175  -0.5820
 BQH  CAM  C  C     0   0.341  -4.5237  -0.8036   0.0102

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
 BQH  CAA  CAM  single    1.500  0.020  1.500
 BQH  CAD  CAO  aromatic  1.360  0.020  1.360
 BQH  CAD  SAL  aromatic  1.712  0.020  1.712
 BQH  CAM  CAO  single    1.480  0.020  1.480
 BQH  CAM  OAB  double    1.213  0.020  1.213
 BQH  CAO  NAH  aromatic  1.368  0.020  1.368
 BQH  SAL  CAP  aromatic  1.737  0.020  1.737
 BQH  NAH  CAP  aromatic  1.290  0.020  1.290
 BQH  CAP  NAK  single    1.371  0.020  1.371
 BQH  O    C    double    1.214  0.020  1.214
 BQH  NAK  C    single    1.364  0.020  1.364
 BQH  C    CA   single    1.514  0.020  1.514
 BQH  N    CA   single    1.443  0.020  1.443
 BQH  N    CAF  single    1.455  0.020  1.455
 BQH  CA   CB   single    1.535  0.020  1.535
 BQH  CAF  CAE  single    1.516  0.020  1.516
 BQH  CB   NAI  single    1.447  0.020  1.447
 BQH  CAE  NAI  single    1.452  0.020  1.452
 BQH  N    H1   single    0.890  0.020  1.040
 BQH  CA   H3   single    0.970  0.020  1.090
 BQH  CB   H4   single    0.970  0.020  1.090
 BQH  CB   H5   single    0.970  0.020  1.090
 BQH  CAA  H6   single    0.970  0.020  1.090
 BQH  CAA  H7   single    0.970  0.020  1.090
 BQH  CAA  H8   single    0.970  0.020  1.090
 BQH  CAD  H9   single    0.930  0.020  1.080
 BQH  CAE  H10  single    0.970  0.020  1.090
 BQH  CAE  H11  single    0.970  0.020  1.090
 BQH  CAF  H12  single    0.970  0.020  1.090
 BQH  CAF  H13  single    0.970  0.020  1.090
 BQH  NAI  H14  single    0.890  0.020  1.040
 BQH  NAK  H16  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
 BQH  H1   N    CAF  109.65  3.000
 BQH  H1   N    CA   110.36  3.000
 BQH  CAF  N    CA   111.74  3.000
 BQH  H3   CA   CB   107.27  3.000
 BQH  H3   CA   C    107.86  3.000
 BQH  CB   CA   C    109.73  3.000
 BQH  H3   CA   N    113.09  3.000
 BQH  CB   CA   N    108.79  3.000
 BQH  C    CA   N    110.03  3.000
 BQH  NAK  C    O    121.10  3.000
 BQH  NAK  C    CA   114.15  3.000
 BQH  O    C    CA   124.76  3.000
 BQH  H5   CB   H4   107.57  3.000
 BQH  H5   CB   NAI  108.80  3.000
 BQH  H4   CB   NAI  113.24  3.000
 BQH  H5   CB   CA   110.34  3.000
 BQH  H4   CB   CA   108.29  3.000
 BQH  NAI  CB   CA   108.60  3.000
 BQH  H8   CAA  H7   109.23  3.000
 BQH  H8   CAA  H6   106.55  3.000
 BQH  H7   CAA  H6   109.45  3.000
 BQH  H8   CAA  CAM  110.36  3.000
 BQH  H7   CAA  CAM  110.62  3.000
 BQH  H6   CAA  CAM  110.54  3.000
 BQH  H9   CAD  SAL  121.38  3.000
 BQH  H9   CAD  CAO  128.31  3.000
 BQH  SAL  CAD  CAO  110.31  3.000
 BQH  H11  CAE  H10  107.58  3.000
 BQH  H11  CAE  NAI  112.67  3.000
 BQH  H10  CAE  NAI  109.26  3.000
 BQH  H11  CAE  CAF  108.93  3.000
 BQH  H10  CAE  CAF  109.75  3.000
 BQH  NAI  CAE  CAF  108.62  3.000
 BQH  H13  CAF  H12  107.54  3.000
 BQH  H13  CAF  CAE  109.92  3.000
 BQH  H12  CAF  CAE  108.80  3.000
 BQH  H13  CAF  N    108.58  3.000
 BQH  H12  CAF  N    112.59  3.000
 BQH  CAE  CAF  N    109.39  3.000
 BQH  NAH  CAO  CAM  120.64  3.000
 BQH  NAH  CAO  CAD  115.34  3.000
 BQH  CAM  CAO  CAD  124.02  3.000
 BQH  SAL  CAP  NAK  122.82  3.000
 BQH  NAK  CAP  NAH  122.01  3.000
 BQH  SAL  CAP  NAH  115.18  3.000
 BQH  CAP  NAH  CAO  110.69  3.000
 BQH  H14  NAI  CAE  110.32  3.000
 BQH  H14  NAI  CB   109.44  3.000
 BQH  CAE  NAI  CB   111.24  3.000
 BQH  H16  NAK  CAP  115.55  3.000
 BQH  H16  NAK  C    119.99  3.000
 BQH  CAP  NAK  C    124.46  3.000
 BQH  CAP  SAL  CAD   88.49  3.000
 BQH  OAB  CAM  CAO  120.16  3.000
 BQH  OAB  CAM  CAA  122.88  3.000
 BQH  CAO  CAM  CAA  116.96  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
 BQH  CONST_01  CAP  NAH  CAO  CAD     0.00   0.0  0
 BQH  CONST_02  NAH  CAP  SAL  CAD     0.00   0.0  0
 BQH  CONST_03  CAP  SAL  CAD  CAO     0.00   0.0  0
 BQH  CONST_04  SAL  CAP  NAH  CAO     0.00   0.0  0
 BQH  CONST_05  SAL  CAD  CAO  NAH     0.00   0.0  0
 BQH  CONST_06  NAK  CAP  SAL  CAD   180.00   0.0  0
 BQH  CONST_07  SAL  CAD  CAO  CAM   180.00   0.0  0
 BQH  CONST_08  CAP  NAH  CAO  CAM   180.00   0.0  0
 BQH  CONST_09  NAK  CAP  NAH  CAO   180.00   0.0  0
 BQH  CONST_10  H9   CAD  SAL  CAP   180.00   0.0  0
 BQH  CONST_11  CAP  NAK  C    CA    180.00   0.0  0
 BQH  CONST_12  SAL  CAP  NAK  C       0.00   0.0  0
 BQH  CONST_13  NAH  CAP  NAK  C     180.00   0.0  0
 BQH  CONST_14  H16  NAK  CAP  NAH     0.00   0.0  0
 BQH  CONST_15  CAP  NAK  C    O       0.00   0.0  0
 BQH  Var_01    NAI  CAE  CAF  N      58.08  30.0  1
 BQH  Var_02    CAE  CAF  N    CA    -59.18  30.0  1
 BQH  Var_03    CAE  NAI  CB   CA     60.80  30.0  1
 BQH  Var_04    CAF  CAE  NAI  CB    -60.71  30.0  1
 BQH  Var_05    CAD  CAO  CAM  CAA  -178.22  30.0  2
 BQH  Var_06    H6   CAA  CAM  CAO    56.75  30.0  3

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
 BQH  chir_01  CA  C  N  CB  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
 BQH  plan-1  CAD  0.020
 BQH  plan-1  CAO  0.020
 BQH  plan-1  CAP  0.020
 BQH  plan-1  NAH  0.020
 BQH  plan-1  NAK  0.020
 BQH  plan-1  SAL  0.020
 BQH  plan-1  H9   0.020
 BQH  plan-1  CAM  0.020
 BQH  plan-2  CA   0.020
 BQH  plan-2  C    0.020
 BQH  plan-2  O    0.020
 BQH  plan-2  CAP  0.020
 BQH  plan-2  NAK  0.020
 BQH  plan-2  H16  0.020
 BQH  plan-3  CAA  0.020
 BQH  plan-3  CAO  0.020
 BQH  plan-3  OAB  0.020
 BQH  plan-3  CAM  0.020

