# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:30:57 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(N)=N)C(=O)N[C@@H]1N[C@@H](CS1)C(C)=O
#
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
 BQW  BQW  (2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide  ligand  34  17  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BQW
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
 BQW  N    N  NH1   0  -0.624  -3.5954  -0.0591   0.3686
 BQW  CA   C  CH1   0  -0.223  -2.3092  -0.5004  -0.1271
 BQW  C    C  C     0   0.571  -1.2343   0.1079   0.7666
 BQW  O    O  O     0  -0.480  -1.3983   0.2341   1.9689
 BQW  CB   C  CH3   0  -0.654  -2.1458  -2.0232  -0.1330
 BQW  CAG  C  CH2   0  -0.561   3.3036   1.2543  -0.6083
 BQW  CAL  C  C     0   0.515  -4.7734  -0.3195  -0.2968
 BQW  CAM  C  C     0   0.391   4.1122  -1.0622  -0.0138
 BQW  CAO  C  CR15  0  -0.174   2.9039  -0.1675  -0.2125
 BQW  CAP  C  CR15  0  -0.103   1.0804   0.9440   0.8013
 BQW  NAC  N  N     0  -0.703  -5.8371  -0.5302   0.3858
 BQW  NAD  N  NH2   0  -0.824  -4.6747  -0.3388  -1.6681
 BQW  NAH  N  NR15  0  -0.581   2.1422  -0.0015   1.0021
 BQW  NAI  N  NH1   0  -0.623  -0.0944   0.4353   0.1278
 BQW  SAK  S  S2    0   0.030   1.8368   2.2610  -0.2213
 BQW  H1   H  HNH1  0   0.373  -3.7002  -0.1810   1.3661
 BQW  H2   H  HCH1  0   0.267  -2.1632  -0.1279  -1.1430
 BQW  H3   H  HCH3  0   0.250  -2.8821  -2.4735  -0.7981
 BQW  H4   H  HCH3  0   0.239  -1.1554  -2.3154  -0.4832
 BQW  H5   H  HCH3  0   0.237  -2.2914  -2.4285   0.8688
 BQW  H6   H  HCH3  0   0.278   5.6927  -0.2459  -1.1826
 BQW  H7   H  HCH3  0   0.274   5.7025  -2.0104  -1.1029
 BQW  H8   H  HCH3  0   0.266   4.5248  -1.1527  -2.1257
 BQW  H9   H  HCH2  0   0.286   4.1533   1.6069  -0.0236
 BQW  H10  H  H     0   0.317  -6.6472  -0.5914  -0.2204
 BQW  H11  H  HNH2  0   0.390  -4.0032   0.2852  -2.0873
 BQW  H12  H  HNH2  0   0.390  -5.5549  -0.3194  -2.1576
 BQW  H13  H  HNH1  0   0.408  -0.0519   0.3261  -0.8745
 BQW  H14  H  HCH2  0   0.293   3.5368   1.3430  -1.6671
 BQW  H15  H  HCR5  0   0.274   2.3277  -0.6096  -1.0436
 BQW  H16  H  HCR5  0   0.300   0.7577   1.3535   1.7566
 BQW  H17  H  HNR5  0   0.375   1.7968  -0.8732   1.3844
 BQW  OAE  O  O     0  -0.384   4.2806  -1.6735   1.0140
 BQW  CAA  C  CH3   0  -0.789   5.0590  -1.1365  -1.1759

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
 BQW  CAA  CAM  single  1.501  0.020  1.501
 BQW  CAG  SAK  single  1.821  0.020  1.821
 BQW  CAG  CAO  single  1.529  0.020  1.529
 BQW  SAK  CAP  single  1.831  0.020  1.831
 BQW  CAM  CAO  single  1.517  0.020  1.517
 BQW  CAM  OAE  double  1.208  0.020  1.208
 BQW  CAO  NAH  single  1.443  0.020  1.443
 BQW  NAH  CAP  single  1.436  0.020  1.436
 BQW  CAP  NAI  single  1.447  0.020  1.447
 BQW  O    C    double  1.220  0.020  1.220
 BQW  NAI  C    single  1.347  0.020  1.347
 BQW  CB   CA   single  1.532  0.020  1.532
 BQW  C    CA   single  1.524  0.020  1.524
 BQW  CA   N    single  1.447  0.020  1.447
 BQW  N    CAL  single  1.378  0.020  1.378
 BQW  CAL  NAC  double  1.281  0.020  1.281
 BQW  CAL  NAD  single  1.375  0.020  1.375
 BQW  N    H1   single  0.890  0.020  1.040
 BQW  CA   H2   single  0.970  0.020  1.090
 BQW  CB   H3   single  0.970  0.020  1.090
 BQW  CB   H4   single  0.970  0.020  1.090
 BQW  CB   H5   single  0.970  0.020  1.090
 BQW  CAA  H6   single  0.970  0.020  1.090
 BQW  CAA  H7   single  0.970  0.020  1.090
 BQW  CAA  H8   single  0.970  0.020  1.090
 BQW  CAG  H9   single  0.970  0.020  1.090
 BQW  NAC  H10  single  0.890  0.020  1.040
 BQW  NAD  H11  single  0.890  0.020  1.040
 BQW  NAD  H12  single  0.890  0.020  1.040
 BQW  NAI  H13  single  0.860  0.020  1.020
 BQW  CAG  H14  single  0.970  0.020  1.090
 BQW  CAO  H15  single  0.970  0.020  1.090
 BQW  CAP  H16  single  0.970  0.020  1.090
 BQW  NAH  H17  single  0.890  0.020  1.040

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
 BQW  H1   N    CAL  111.43  3.000
 BQW  H1   N    CA   113.17  3.000
 BQW  CAL  N    CA   122.46  3.000
 BQW  H2   CA   CB   108.74  3.000
 BQW  H2   CA   C    108.36  3.000
 BQW  CB   CA   C    108.89  3.000
 BQW  H2   CA   N    109.48  3.000
 BQW  C    CA   N    107.71  3.000
 BQW  CB   CA   N    113.53  3.000
 BQW  NAI  C    O    123.77  3.000
 BQW  NAI  C    CA   114.56  3.000
 BQW  O    C    CA   121.62  3.000
 BQW  H5   CB   H4   108.46  3.000
 BQW  H5   CB   H3   108.47  3.000
 BQW  H4   CB   H3   107.87  3.000
 BQW  H5   CB   CA   110.60  3.000
 BQW  H4   CB   CA   111.39  3.000
 BQW  H3   CB   CA   109.95  3.000
 BQW  H14  CAG  H9   109.18  3.000
 BQW  H14  CAG  SAK  109.54  3.000
 BQW  H9   CAG  SAK  109.58  3.000
 BQW  H14  CAG  CAO  112.57  3.000
 BQW  H9   CAG  CAO  111.45  3.000
 BQW  SAK  CAG  CAO  104.39  3.000
 BQW  NAD  CAL  NAC  126.05  3.000
 BQW  NAD  CAL  N    115.02  3.000
 BQW  NAC  CAL  N    118.92  3.000
 BQW  OAE  CAM  CAO  121.42  3.000
 BQW  OAE  CAM  CAA  123.09  3.000
 BQW  CAO  CAM  CAA  115.49  3.000
 BQW  H15  CAO  NAH  113.84  3.000
 BQW  H15  CAO  CAM  106.16  3.000
 BQW  NAH  CAO  CAM  112.21  3.000
 BQW  H15  CAO  CAG  108.30  3.000
 BQW  NAH  CAO  CAG  104.41  3.000
 BQW  CAM  CAO  CAG  111.98  3.000
 BQW  H16  CAP  SAK  110.01  3.000
 BQW  H16  CAP  NAI  107.47  3.000
 BQW  SAK  CAP  NAI  109.17  3.000
 BQW  H16  CAP  NAH  110.14  3.000
 BQW  NAI  CAP  NAH  115.73  3.000
 BQW  SAK  CAP  NAH  104.26  3.000
 BQW  H10  NAC  CAL  110.78  3.000
 BQW  H12  NAD  H11  111.59  3.000
 BQW  H12  NAD  CAL  114.94  3.000
 BQW  H11  NAD  CAL  116.99  3.000
 BQW  H17  NAH  CAP  111.56  3.000
 BQW  H17  NAH  CAO  113.50  3.000
 BQW  CAP  NAH  CAO  110.39  3.000
 BQW  H13  NAI  CAP  117.79  3.000
 BQW  H13  NAI  C    118.71  3.000
 BQW  CAP  NAI  C    123.50  3.000
 BQW  CAP  SAK  CAG   93.09  3.000
 BQW  H8   CAA  H7   109.67  3.000
 BQW  H8   CAA  H6   106.91  3.000
 BQW  H7   CAA  H6   108.18  3.000
 BQW  H8   CAA  CAM  111.49  3.000
 BQW  H7   CAA  CAM  111.17  3.000
 BQW  H6   CAA  CAM  109.28  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
 BQW  CONST_01  CAP  NAI  C    CA    180.00   0.0  0
 BQW  CONST_02  CAP  NAI  C    O       0.00   0.0  0
 BQW  CONST_05  H13  NAI  C    CA      0.00   0.0  0
 BQW  CONST_06  H10  NAC  CAL  N     180.00   0.0  0
 BQW  CONST_08  H12  NAD  CAL  N     180.00   0.0  0
 BQW  CONST_09  H1   N    CAL  NAC     0.00   0.0  0
 BQW  Var_01    H9   CAG  SAK  CAP  -104.60  30.0  1
 BQW  Var_02    H6   CAA  CAM  CAO    79.06  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
 BQW  chir_01  CA   CB   C    N    positiv
 BQW  chir_02  CAO  NAH  CAG  CAM  negativ
 BQW  chir_03  CAP  SAK  NAI  NAH  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
 BQW  plan-1  CA   0.020
 BQW  plan-1  C    0.020
 BQW  plan-1  O    0.020
 BQW  plan-1  CAP  0.020
 BQW  plan-1  NAI  0.020
 BQW  plan-1  H13  0.020
 BQW  plan-2  CAM  0.020
 BQW  plan-2  CAO  0.020
 BQW  plan-2  OAE  0.020
 BQW  plan-2  CAA  0.020
 BQW  plan-3  N    0.020
 BQW  plan-3  CA   0.020
 BQW  plan-3  CAL  0.020
 BQW  plan-3  NAC  0.020
 BQW  plan-3  NAD  0.020
 BQW  plan-3  H1   0.020
 BQW  plan-3  H10  0.020
 BQW  plan-3  H11  0.020
 BQW  plan-3  H12  0.020

