# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:19:18 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN1C(=O)NC(=O)C(=C1N)N(C)[S](=O)(=O)c2ccccc2
#
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
 HNR  HNR  N-(6-amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide  ligand  44  24  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HNR
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
 HNR  CAW   C  CH3   0  -0.662   7.0337   0.8727   0.5853
 HNR  CAX   C  CH2   0  -0.428   5.9405   0.3152  -0.3150
 HNR  CAV   C  CH2   0  -0.426   4.5931   0.2365   0.3911
 HNR  CAU   C  CH2   0  -0.360   3.5188  -0.3505  -0.5144
 HNR  NAQ   N  NR6   0  -0.595   2.2027  -0.4075   0.1267
 HNR  CAR   C  CR6   0   0.695   1.3642   0.6795   0.1378
 HNR  NAS   N  NH2   0  -0.827   1.7742   1.8028  -0.4411
 HNR  CAP   C  CR6   0   0.720   1.8890  -1.5742   0.8084
 HNR  OAO   O  O     0  -0.479   2.6474  -2.5215   0.8459
 HNR  NAG   N  NR16  0  -0.741   0.6815  -1.5867   1.4328
 HNR  CAH   C  CR6   0   0.580  -0.2580  -0.5609   1.4789
 HNR  OAA   O  O     0  -0.470  -1.2830  -0.7087   2.1261
 HNR  CAI   C  CR6   0  -0.103   0.1188   0.6004   0.7483
 HNR  NAJ   N  N     0  -0.632  -0.7071   1.7455   0.7483
 HNR  CAB   C  CH3   0  -0.524  -1.0282   2.3860   2.0240
 HNR  SAK   S  S     0   1.373  -1.8398   1.8201  -0.4714
 HNR  OAT   O  OS    0  -0.655  -2.5558   3.0749  -0.2987
 HNR  OAC   O  OS    0  -0.650  -1.1346   1.5617  -1.7160
 HNR  CAL   C  CR6   0  -0.170  -2.9710   0.4882  -0.2049
 HNR  CAM   C  CR16  0  -0.236  -4.0456   0.6775   0.6541
 HNR  CAN   C  CR16  0  -0.245  -4.8976  -0.3859   0.9060
 HNR  CAF   C  CR16  0  -0.238  -4.6734  -1.6173   0.3035
 HNR  CAE   C  CR16  0  -0.241  -3.6009  -1.7885  -0.5616
 HNR  CAD   C  CR16  0  -0.230  -2.7409  -0.7332  -0.8227
 HNR  HAW1  H  HCH3  0   0.220   6.7832   1.8759   0.9344
 HNR  HAW2  H  HCH3  0   0.220   7.1795   0.2442   1.4653
 HNR  HAW3  H  HCH3  0   0.231   7.9871   0.9334   0.0599
 HNR  HAX1  H  HCH2  0   0.222   5.8480   0.9397  -1.2085
 HNR  HAX2  H  HCH2  0   0.223   6.2267  -0.6806  -0.6662
 HNR  HAV1  H  HCH2  0   0.238   4.6795  -0.3868   1.2848
 HNR  HAV2  H  HCH2  0   0.230   4.2994   1.2325   0.7350
 HNR  HAU1  H  HCH2  0   0.266   3.4326   0.2029  -1.4503
 HNR  HAU2  H  HCH2  0   0.290   3.7857  -1.3636  -0.8025
 HNR  HAS1  H  HNH2  0   0.429   2.6521   1.9036  -0.9164
 HNR  HAS2  H  HNH2  0   0.420   1.1487   2.5899  -0.4652
 HNR  HAG   H  HNR6  0   0.422   0.4617  -2.4302   1.9469
 HNR  HAB1  H  HCH3  0   0.260  -1.2558   3.4377   1.8762
 HNR  HAB2  H  HCH3  0   0.243  -1.8544   1.9043   2.5478
 HNR  HAB3  H  HCH3  0   0.262  -0.1402   2.3175   2.6472
 HNR  HAM   H  HCR6  0   0.279  -4.2281   1.6384   1.1161
 HNR  HAD   H  HCR6  0   0.281  -1.9095  -0.8658  -1.5011
 HNR  HAN   H  HCR6  0   0.269  -5.7402  -0.2505   1.5707
 HNR  HAF   H  HCR6  0   0.269  -5.3420  -2.4442   0.5035
 HNR  HAE   H  HCR6  0   0.269  -3.4345  -2.7451  -1.0386

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
 HNR  CAW  CAX   single    1.522  0.020  1.522
 HNR  CAX  CAV   single    1.523  0.020  1.523
 HNR  CAV  CAU   single    1.523  0.020  1.523
 HNR  CAU  NAQ   single    1.465  0.020  1.465
 HNR  NAQ  CAR   single    1.373  0.020  1.373
 HNR  NAQ  CAP   single    1.387  0.020  1.387
 HNR  CAR  NAS   single    1.328  0.020  1.328
 HNR  CAR  CAI   double    1.389  0.020  1.389
 HNR  CAP  OAO   double    1.214  0.020  1.214
 HNR  CAP  NAG   single    1.359  0.020  1.359
 HNR  NAG  CAH   single    1.392  0.020  1.392
 HNR  CAH  OAA   double    1.221  0.020  1.221
 HNR  CAH  CAI   single    1.423  0.020  1.423
 HNR  CAI  NAJ   single    1.412  0.020  1.412
 HNR  NAJ  CAB   single    1.463  0.020  1.463
 HNR  NAJ  SAK   single    1.666  0.020  1.666
 HNR  SAK  OAT   double    1.455  0.020  1.455
 HNR  SAK  OAC   double    1.454  0.020  1.454
 HNR  SAK  CAL   single    1.768  0.020  1.768
 HNR  CAL  CAM   aromatic  1.389  0.020  1.389
 HNR  CAL  CAD   aromatic  1.388  0.020  1.388
 HNR  CAM  CAN   aromatic  1.386  0.020  1.386
 HNR  CAN  CAF   aromatic  1.389  0.020  1.389
 HNR  CAF  CAE   aromatic  1.388  0.020  1.388
 HNR  CAE  CAD   aromatic  1.386  0.020  1.386
 HNR  CAW  HAW1  single    0.970  0.020  1.090
 HNR  CAW  HAW2  single    0.970  0.020  1.090
 HNR  CAW  HAW3  single    0.970  0.020  1.090
 HNR  CAX  HAX1  single    0.970  0.020  1.090
 HNR  CAX  HAX2  single    0.970  0.020  1.090
 HNR  CAV  HAV1  single    0.970  0.020  1.090
 HNR  CAV  HAV2  single    0.970  0.020  1.090
 HNR  CAU  HAU1  single    0.970  0.020  1.090
 HNR  CAU  HAU2  single    0.970  0.020  1.090
 HNR  NAS  HAS1  single    0.860  0.020  1.020
 HNR  NAS  HAS2  single    0.860  0.020  1.020
 HNR  NAG  HAG   single    0.860  0.020  1.020
 HNR  CAB  HAB1  single    0.970  0.020  1.090
 HNR  CAB  HAB2  single    0.970  0.020  1.090
 HNR  CAB  HAB3  single    0.970  0.020  1.090
 HNR  CAM  HAM   single    0.930  0.020  1.080
 HNR  CAD  HAD   single    0.930  0.020  1.080
 HNR  CAN  HAN   single    0.930  0.020  1.080
 HNR  CAF  HAF   single    0.930  0.020  1.080
 HNR  CAE  HAE   single    0.930  0.020  1.080

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
 HNR  HAW3  CAW  HAW2  107.69  3.000
 HNR  HAW3  CAW  HAW1  107.68  3.000
 HNR  HAW2  CAW  HAW1  107.59  3.000
 HNR  HAW3  CAW  CAX   111.31  3.000
 HNR  HAW2  CAW  CAX   111.22  3.000
 HNR  HAW1  CAW  CAX   111.17  3.000
 HNR  HAX2  CAX  HAX1  106.24  3.000
 HNR  HAX2  CAX  CAV   109.47  3.000
 HNR  HAX1  CAX  CAV   109.47  3.000
 HNR  HAX2  CAX  CAW   109.60  3.000
 HNR  HAX1  CAX  CAW   109.55  3.000
 HNR  CAV   CAX  CAW   112.33  3.000
 HNR  HAV2  CAV  HAV1  106.47  3.000
 HNR  HAV2  CAV  CAU   110.40  3.000
 HNR  HAV1  CAV  CAU   108.79  3.000
 HNR  HAV2  CAV  CAX   109.65  3.000
 HNR  HAV1  CAV  CAX   109.79  3.000
 HNR  CAU   CAV  CAX   111.61  3.000
 HNR  HAU2  CAU  HAU1  105.37  3.000
 HNR  HAU2  CAU  NAQ   107.48  3.000
 HNR  HAU1  CAU  NAQ   108.92  3.000
 HNR  HAU2  CAU  CAV   110.10  3.000
 HNR  HAU1  CAU  CAV   111.75  3.000
 HNR  NAQ   CAU  CAV   112.86  3.000
 HNR  CAP   NAQ  CAR   121.59  3.000
 HNR  CAP   NAQ  CAU   116.81  3.000
 HNR  CAR   NAQ  CAU   121.42  3.000
 HNR  CAI   CAR  NAS   121.08  3.000
 HNR  CAI   CAR  NAQ   120.40  3.000
 HNR  NAS   CAR  NAQ   118.52  3.000
 HNR  HAS2  NAS  HAS1  117.01  3.000
 HNR  HAS2  NAS  CAR   118.70  3.000
 HNR  HAS1  NAS  CAR   124.15  3.000
 HNR  NAG   CAP  OAO   122.25  3.000
 HNR  NAG   CAP  NAQ   115.74  3.000
 HNR  OAO   CAP  NAQ   122.01  3.000
 HNR  HAG   NAG  CAH   116.80  3.000
 HNR  HAG   NAG  CAP   115.71  3.000
 HNR  CAH   NAG  CAP   127.45  3.000
 HNR  CAI   CAH  OAA   126.38  3.000
 HNR  CAI   CAH  NAG   113.94  3.000
 HNR  OAA   CAH  NAG   119.67  3.000
 HNR  NAJ   CAI  CAH   120.47  3.000
 HNR  NAJ   CAI  CAR   118.57  3.000
 HNR  CAH   CAI  CAR   120.63  3.000
 HNR  SAK   NAJ  CAB   118.00  3.000
 HNR  SAK   NAJ  CAI   115.72  3.000
 HNR  CAB   NAJ  CAI   118.91  3.000
 HNR  HAB3  CAB  HAB2  108.40  3.000
 HNR  HAB3  CAB  HAB1  108.07  3.000
 HNR  HAB2  CAB  HAB1  109.53  3.000
 HNR  HAB3  CAB  NAJ   107.04  3.000
 HNR  HAB2  CAB  NAJ   113.06  3.000
 HNR  HAB1  CAB  NAJ   110.56  3.000
 HNR  CAL   SAK  OAC   107.80  3.000
 HNR  CAL   SAK  OAT   108.48  3.000
 HNR  OAC   SAK  OAT   119.58  3.000
 HNR  CAL   SAK  NAJ   106.92  3.000
 HNR  OAC   SAK  NAJ   106.79  3.000
 HNR  OAT   SAK  NAJ   106.63  3.000
 HNR  CAD   CAL  CAM   121.57  3.000
 HNR  CAD   CAL  SAK   119.33  3.000
 HNR  CAM   CAL  SAK   119.06  3.000
 HNR  HAM   CAM  CAN   120.02  3.000
 HNR  HAM   CAM  CAL   121.05  3.000
 HNR  CAN   CAM  CAL   118.92  3.000
 HNR  HAN   CAN  CAF   120.21  3.000
 HNR  HAN   CAN  CAM   119.64  3.000
 HNR  CAF   CAN  CAM   120.14  3.000
 HNR  HAF   CAF  CAE   119.88  3.000
 HNR  HAF   CAF  CAN   119.84  3.000
 HNR  CAE   CAF  CAN   120.28  3.000
 HNR  HAE   CAE  CAD   119.65  3.000
 HNR  HAE   CAE  CAF   120.17  3.000
 HNR  CAD   CAE  CAF   120.18  3.000
 HNR  HAD   CAD  CAE   120.13  3.000
 HNR  HAD   CAD  CAL   120.97  3.000
 HNR  CAE   CAD  CAL   118.90  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
 HNR  CONST_01  CAF   CAN  CAM  CAL     0.00   0.0  0
 HNR  CONST_02  CAF   CAE  CAD  CAL     0.00   0.0  0
 HNR  CONST_03  CAE   CAD  CAL  CAM     0.00   0.0  0
 HNR  CONST_04  CAE   CAF  CAN  CAM     0.00   0.0  0
 HNR  CONST_05  CAD   CAL  CAM  CAN     0.00   0.0  0
 HNR  CONST_06  CAD   CAE  CAF  CAN     0.00   0.0  0
 HNR  CONST_07  CAH   NAG  CAP  NAQ     0.00   0.0  0
 HNR  CONST_08  NAG   CAP  NAQ  CAR     0.00   0.0  0
 HNR  CONST_09  CAI   CAR  NAQ  CAP     0.00   0.0  0
 HNR  CONST_10  CAI   CAH  NAG  CAP     0.00   0.0  0
 HNR  CONST_11  CAN   CAM  CAL  SAK   180.00   0.0  0
 HNR  CONST_12  CAE   CAD  CAL  SAK   180.00   0.0  0
 HNR  CONST_13  CAI   CAR  NAQ  CAU   180.00   0.0  0
 HNR  CONST_14  NAG   CAP  NAQ  CAU   180.00   0.0  0
 HNR  CONST_15  OAO   CAP  NAQ  CAR   180.00   0.0  0
 HNR  CONST_16  CAP   NAQ  CAR  NAS   180.00   0.0  0
 HNR  CONST_17  OAA   CAH  NAG  CAP   180.00   0.0  0
 HNR  CONST_18  CAH   NAG  CAP  OAO   180.00   0.0  0
 HNR  CONST_19  HAN   CAN  CAM  CAL   180.00   0.0  0
 HNR  CONST_20  HAE   CAE  CAD  CAL   180.00   0.0  0
 HNR  CONST_21  HAD   CAD  CAL  CAM   180.00   0.0  0
 HNR  CONST_22  HAF   CAF  CAN  CAM   180.00   0.0  0
 HNR  CONST_23  HAM   CAM  CAN  CAF   180.00   0.0  0
 HNR  CONST_24  HAG   NAG  CAP  NAQ   180.00   0.0  0
 HNR  CONST_25  NAS   CAR  NAQ  CAU     0.00   0.0  0
 HNR  CONST_26  OAO   CAP  NAQ  CAU     0.00   0.0  0
 HNR  CONST_27  HAS1  NAS  CAR  NAQ     0.00   0.0  0
 HNR  CONST_28  HAS2  NAS  CAR  NAQ   180.00   0.0  0
 HNR  Var_01    CAR   NAQ  CAU  CAV    84.04  30.0  3
 HNR  Var_02    CAB   NAJ  CAI  CAR  -114.91  30.0  2
 HNR  Var_03    CAL   SAK  NAJ  CAI    65.09  30.0  3
 HNR  Var_04    CAM   CAL  SAK  NAJ    85.75  30.0  2
 HNR  Var_05    NAQ   CAU  CAV  CAX  -178.56  30.0  3
 HNR  Var_06    HAB1  CAB  NAJ  CAI   154.23  30.0  3
 HNR  Var_07    CAU   CAV  CAX  CAW  -178.80  30.0  3
 HNR  Var_08    HAW1  CAW  CAX  CAV   -59.25  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
 HNR  plan-1  CAU   0.020
 HNR  plan-1  NAQ   0.020
 HNR  plan-1  CAR   0.020
 HNR  plan-1  NAS   0.020
 HNR  plan-1  CAP   0.020
 HNR  plan-1  OAO   0.020
 HNR  plan-1  NAG   0.020
 HNR  plan-1  CAH   0.020
 HNR  plan-1  OAA   0.020
 HNR  plan-1  CAI   0.020
 HNR  plan-1  NAJ   0.020
 HNR  plan-1  HAS1  0.020
 HNR  plan-1  HAS2  0.020
 HNR  plan-1  HAG   0.020
 HNR  plan-2  SAK   0.020
 HNR  plan-2  CAL   0.020
 HNR  plan-2  CAM   0.020
 HNR  plan-2  CAN   0.020
 HNR  plan-2  CAF   0.020
 HNR  plan-2  CAE   0.020
 HNR  plan-2  CAD   0.020
 HNR  plan-2  HAM   0.020
 HNR  plan-2  HAD   0.020
 HNR  plan-2  HAN   0.020
 HNR  plan-2  HAF   0.020
 HNR  plan-2  HAE   0.020

