# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:16:18 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cncc(N)c2)c(n1)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
 G7N  G7N  (2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide  ligand  41  24  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G7N
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
 G7N  N    N  NH1   0  -0.626  -5.3900   0.2825  -0.0645
 G7N  CA   C  CH1   0  -0.244  -4.2959  -0.6118   0.1998
 G7N  C    C  C     0   0.554  -2.9915   0.1831   0.2211
 G7N  O    O  O     0  -0.411  -2.9486   1.3833   0.3433
 G7N  CB   C  CH3   0  -0.646  -4.4610  -1.3561   1.5314
 G7N  CAB  C  CR6   0   0.252   5.4104  -0.0820  -1.1319
 G7N  CAC  C  CR16  0  -0.238   4.0806   0.2911  -0.9422
 G7N  CAD  C  CR6   0  -0.006   3.2761  -0.4552  -0.0930
 G7N  CAE  C  CR5   0  -0.267   1.8612  -0.1277   0.1006
 G7N  CAG  C  CR5   0   0.300  -0.5707  -0.2087   0.1864
 G7N  CAL  C  C     0   0.521  -6.3963   0.0594  -0.9641
 G7N  CAN  C  CR16  0  -0.141   5.8556  -1.2177  -0.4378
 G7N  CAP  C  CR16  0  -0.129   3.8238  -1.5716   0.5361
 G7N  CAQ  C  CR5   0   0.257   1.2218   1.0103   0.5131
 G7N  CAV  C  CH3   0  -0.767   0.9849   3.4287   1.2431
 G7N  CAW  C  C     0   0.325   1.8832   2.2565   0.9730
 G7N  NAH  N  NH1   0  -0.721  -1.8820  -0.6175   0.1232
 G7N  NAM  N  N     0  -0.717  -7.0658   1.0601  -1.4074
 G7N  NAO  N  N     0  -0.382   5.0870  -1.9331   0.3632
 G7N  NAR  N  N     0  -0.399  -0.1448   0.9465   0.5524
 G7N  NAU  N  NH2   0  -0.831  -6.5679  -1.2565  -1.3337
 G7N  OAX  O  O     0  -0.384   3.0845   2.3073   1.1222
 G7N  SAF  S  S2    0   0.264   0.6791  -1.3299  -0.2629
 G7N  H1   H  HNH1  0   0.383  -5.2427   1.2540   0.1622
 G7N  H2   H  HCH1  0   0.288  -4.2215  -1.3472  -0.6074
 G7N  H3   H  HCH3  0   0.251  -5.3995  -1.9101   1.5293
 G7N  H4   H  HCH3  0   0.237  -3.6583  -2.0732   1.7042
 G7N  H5   H  HCH3  0   0.244  -4.4854  -0.6556   2.3661
 G7N  H6   H  HCR6  0   0.269   3.6787   1.1504  -1.4646
 G7N  H7   H  HCR6  0   0.265   6.8841  -1.5469  -0.5549
 G7N  H8   H  HCR6  0   0.258   3.2246  -2.1757   1.2089
 G7N  H9   H  HCH3  0   0.268   0.2301   3.1797   1.9892
 G7N  H10  H  HCH3  0   0.258   1.5686   4.2795   1.5869
 G7N  H11  H  HCH3  0   0.267   0.4438   3.7062   0.3368
 G7N  H12  H  HNH2  0   0.387   5.9957   1.5471  -2.1910
 G7N  H13  H  HNH2  0   0.385   7.2234   0.4583  -1.8664
 G7N  H14  H  HNH1  0   0.436  -2.0412  -1.5989  -0.0514
 G7N  H15  H  H     0   0.316  -7.8430   0.7476  -1.9767
 G7N  H16  H  HNH2  0   0.391  -6.4152  -1.9586  -0.6260
 G7N  H17  H  HNH2  0   0.392  -7.4076  -1.4415  -1.8588
 G7N  NAA  N  NH2   0  -0.861   6.2335   0.5872  -2.0006

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
 G7N  NAA  CAB  single    1.371  0.020  1.371
 G7N  CAB  CAC  aromatic  1.394  0.020  1.394
 G7N  CAB  CAN  aromatic  1.403  0.020  1.403
 G7N  CAC  CAD  aromatic  1.388  0.020  1.388
 G7N  CAN  NAO  aromatic  1.321  0.020  1.321
 G7N  CAD  CAE  single    1.465  0.020  1.465
 G7N  CAD  CAP  aromatic  1.394  0.020  1.394
 G7N  NAO  CAP  aromatic  1.325  0.020  1.325
 G7N  CAV  CAW  single    1.501  0.020  1.501
 G7N  CAE  CAQ  aromatic  1.369  0.020  1.369
 G7N  CAE  SAF  aromatic  1.725  0.020  1.725
 G7N  CAW  CAQ  single    1.484  0.020  1.484
 G7N  CAW  OAX  double    1.212  0.020  1.212
 G7N  CAQ  NAR  aromatic  1.369  0.020  1.369
 G7N  SAF  CAG  aromatic  1.738  0.020  1.738
 G7N  NAR  CAG  aromatic  1.285  0.020  1.285
 G7N  CAG  NAH  single    1.375  0.020  1.375
 G7N  O    C    double    1.207  0.020  1.207
 G7N  CB   CA   single    1.534  0.020  1.534
 G7N  NAH  C    single    1.372  0.020  1.372
 G7N  C    CA   single    1.528  0.020  1.528
 G7N  CA   N    single    1.438  0.020  1.438
 G7N  N    CAL  single    1.368  0.020  1.368
 G7N  CAL  NAM  double    1.283  0.020  1.283
 G7N  CAL  NAU  single    1.377  0.020  1.377
 G7N  N    H1   single    0.890  0.020  1.040
 G7N  CA   H2   single    0.970  0.020  1.090
 G7N  CB   H3   single    0.970  0.020  1.090
 G7N  CB   H4   single    0.970  0.020  1.090
 G7N  CB   H5   single    0.970  0.020  1.090
 G7N  CAC  H6   single    0.930  0.020  1.080
 G7N  CAN  H7   single    0.930  0.020  1.080
 G7N  CAP  H8   single    0.930  0.020  1.080
 G7N  CAV  H9   single    0.970  0.020  1.090
 G7N  CAV  H10  single    0.970  0.020  1.090
 G7N  CAV  H11  single    0.970  0.020  1.090
 G7N  NAA  H12  single    0.890  0.020  1.040
 G7N  NAA  H13  single    0.890  0.020  1.040
 G7N  NAH  H14  single    0.860  0.020  1.020
 G7N  NAM  H15  single    0.890  0.020  1.040
 G7N  NAU  H16  single    0.890  0.020  1.040
 G7N  NAU  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
 G7N  H1   N    CAL  114.35  3.000
 G7N  H1   N    CA   116.54  3.000
 G7N  CAL  N    CA   125.39  3.000
 G7N  H2   CA   CB   108.75  3.000
 G7N  H2   CA   C    107.57  3.000
 G7N  CB   CA   C    109.40  3.000
 G7N  H2   CA   N    109.52  3.000
 G7N  C    CA   N    109.19  3.000
 G7N  CB   CA   N    112.30  3.000
 G7N  NAH  C    O    123.97  3.000
 G7N  NAH  C    CA   112.70  3.000
 G7N  O    C    CA   123.31  3.000
 G7N  H5   CB   H4   108.53  3.000
 G7N  H5   CB   H3   107.99  3.000
 G7N  H4   CB   H3   107.45  3.000
 G7N  H5   CB   CA   110.81  3.000
 G7N  H4   CB   CA   112.18  3.000
 G7N  H3   CB   CA   109.73  3.000
 G7N  NAA  CAB  CAN  121.19  3.000
 G7N  CAN  CAB  CAC  116.86  3.000
 G7N  NAA  CAB  CAC  121.88  3.000
 G7N  H6   CAC  CAD  120.45  3.000
 G7N  H6   CAC  CAB  120.05  3.000
 G7N  CAD  CAC  CAB  119.50  3.000
 G7N  CAP  CAD  CAE  119.93  3.000
 G7N  CAP  CAD  CAC  118.64  3.000
 G7N  CAE  CAD  CAC  121.37  3.000
 G7N  SAF  CAE  CAQ  108.84  3.000
 G7N  SAF  CAE  CAD  118.57  3.000
 G7N  CAQ  CAE  CAD  132.58  3.000
 G7N  SAF  CAG  NAR  114.54  3.000
 G7N  NAR  CAG  NAH  126.64  3.000
 G7N  SAF  CAG  NAH  118.82  3.000
 G7N  NAU  CAL  NAM  125.97  3.000
 G7N  NAU  CAL  N    115.08  3.000
 G7N  NAM  CAL  N    118.93  3.000
 G7N  H7   CAN  NAO  116.89  3.000
 G7N  H7   CAN  CAB  119.49  3.000
 G7N  NAO  CAN  CAB  123.62  3.000
 G7N  H8   CAP  NAO  117.10  3.000
 G7N  H8   CAP  CAD  120.60  3.000
 G7N  NAO  CAP  CAD  122.29  3.000
 G7N  NAR  CAQ  CAW  118.38  3.000
 G7N  NAR  CAQ  CAE  115.87  3.000
 G7N  CAW  CAQ  CAE  125.69  3.000
 G7N  H11  CAV  H10  109.25  3.000
 G7N  H11  CAV  H9   106.45  3.000
 G7N  H10  CAV  H9   109.50  3.000
 G7N  H11  CAV  CAW  110.23  3.000
 G7N  H10  CAV  CAW  110.28  3.000
 G7N  H9   CAV  CAW  111.04  3.000
 G7N  OAX  CAW  CAV  122.57  3.000
 G7N  OAX  CAW  CAQ  121.02  3.000
 G7N  CAV  CAW  CAQ  116.41  3.000
 G7N  H14  NAH  CAG  116.57  3.000
 G7N  H14  NAH  C    116.89  3.000
 G7N  CAG  NAH  C    126.48  3.000
 G7N  H15  NAM  CAL  110.73  3.000
 G7N  CAP  NAO  CAN  119.08  3.000
 G7N  CAQ  NAR  CAG  111.40  3.000
 G7N  H17  NAU  H16  111.35  3.000
 G7N  H17  NAU  CAL  114.78  3.000
 G7N  H16  NAU  CAL  117.26  3.000
 G7N  CAG  SAF  CAE   89.35  3.000
 G7N  H13  NAA  H12  112.29  3.000
 G7N  H13  NAA  CAB  116.30  3.000
 G7N  H12  NAA  CAB  116.31  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
 G7N  CONST_01  CAE  CAD  CAC  CAB  180.00   0.0  0
 G7N  CONST_02  CAP  CAD  CAC  CAB    0.00   0.0  0
 G7N  CONST_03  CAP  NAO  CAN  CAB    0.00   0.0  0
 G7N  CONST_04  NAO  CAN  CAB  CAC    0.00   0.0  0
 G7N  CONST_07  NAO  CAP  CAD  CAC    0.00   0.0  0
 G7N  CONST_08  CAN  CAB  CAC  CAD    0.00   0.0  0
 G7N  CONST_09  NAR  CAQ  CAE  CAD  180.00   0.0  0
 G7N  CONST_10  CAG  SAF  CAE  CAD  180.00   0.0  0
 G7N  CONST_11  CAN  NAO  CAP  CAD    0.00   0.0  0
 G7N  CONST_12  NAO  CAP  CAD  CAE  180.00   0.0  0
 G7N  CONST_13  CAG  NAR  CAQ  CAE    0.00   0.0  0
 G7N  CONST_14  NAR  CAG  SAF  CAE    0.00   0.0  0
 G7N  CONST_15  CAQ  CAE  SAF  CAG    0.00   0.0  0
 G7N  CONST_18  SAF  CAG  NAR  CAQ    0.00   0.0  0
 G7N  CONST_19  SAF  CAE  CAQ  NAR    0.00   0.0  0
 G7N  CONST_20  NAA  CAB  CAC  CAD  180.00   0.0  0
 G7N  CONST_21  CAW  CAQ  CAE  CAD    0.00   0.0  0
 G7N  CONST_22  NAH  CAG  SAF  CAE  180.00   0.0  0
 G7N  CONST_23  CAW  CAQ  NAR  CAG  180.00   0.0  0
 G7N  CONST_24  NAH  CAG  NAR  CAQ  180.00   0.0  0
 G7N  CONST_25  SAF  CAE  CAQ  CAW  180.00   0.0  0
 G7N  CONST_26  NAO  CAN  CAB  NAA  180.00   0.0  0
 G7N  CONST_27  H7   CAN  CAB  CAC  180.00   0.0  0
 G7N  CONST_28  H8   CAP  CAD  CAC  180.00   0.0  0
 G7N  CONST_29  H6   CAC  CAD  CAE    0.00   0.0  0
 G7N  CONST_30  SAF  CAG  NAH  C    180.00   0.0  0
 G7N  CONST_31  NAR  CAG  NAH  C      0.00   0.0  0
 G7N  CONST_34  H14  NAH  CAG  NAR  180.00   0.0  0
 G7N  CONST_35  CAG  NAH  C    CA   180.00   0.0  0
 G7N  CONST_36  CAG  NAH  C    O      0.00   0.0  0
 G7N  CONST_39  H15  NAM  CAL  N    180.00   0.0  0
 G7N  CONST_41  H17  NAU  CAL  N    180.00   0.0  0
 G7N  CONST_42  H1   N    CAL  NAM    0.00   0.0  0
 G7N  Var_01    CAV  CAW  CAQ  CAE  173.85  30.0  2
 G7N  Var_02    H9   CAV  CAW  CAQ   57.59  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
 G7N  chir_01  CA  CB  C  N  positiv

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
 G7N  plan-1  CAD  0.020
 G7N  plan-1  CAE  0.020
 G7N  plan-1  CAG  0.020
 G7N  plan-1  CAQ  0.020
 G7N  plan-1  CAW  0.020
 G7N  plan-1  NAH  0.020
 G7N  plan-1  NAR  0.020
 G7N  plan-1  SAF  0.020
 G7N  plan-2  CAB  0.020
 G7N  plan-2  CAC  0.020
 G7N  plan-2  CAD  0.020
 G7N  plan-2  CAE  0.020
 G7N  plan-2  CAN  0.020
 G7N  plan-2  CAP  0.020
 G7N  plan-2  NAO  0.020
 G7N  plan-2  H6   0.020
 G7N  plan-2  H7   0.020
 G7N  plan-2  H8   0.020
 G7N  plan-2  NAA  0.020
 G7N  plan-3  CA   0.020
 G7N  plan-3  C    0.020
 G7N  plan-3  O    0.020
 G7N  plan-3  CAG  0.020
 G7N  plan-3  NAH  0.020
 G7N  plan-3  H14  0.020
 G7N  plan-4  CAB  0.020
 G7N  plan-4  H12  0.020
 G7N  plan-4  H13  0.020
 G7N  plan-4  NAA  0.020
 G7N  plan-5  CAQ  0.020
 G7N  plan-5  CAV  0.020
 G7N  plan-5  CAW  0.020
 G7N  plan-5  OAX  0.020
 G7N  plan-6  N    0.020
 G7N  plan-6  CA   0.020
 G7N  plan-6  CAL  0.020
 G7N  plan-6  NAM  0.020
 G7N  plan-6  NAU  0.020
 G7N  plan-6  H1   0.020
 G7N  plan-6  H15  0.020
 G7N  plan-6  H16  0.020
 G7N  plan-6  H17  0.020

