# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 09:11:43 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)Nc1sc(cc1C(N)=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
 IK1  IK1  2-(carbamoylamino)-5-phenylthiophene-3-carboxamide  ligand  29  18  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_IK1
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
 IK1  NAA   N  NH2   0  -0.846   4.4262   1.9585  -0.2080
 IK1  NAB   N  NH2   0  -0.819   1.4765  -3.6426   0.3171
 IK1  OAC   O  O     0  -0.509   2.2638   2.6472  -0.2624
 IK1  OAD   O  O     0  -0.517   3.2000  -2.2089   0.1637
 IK1  CAG   C  CR16  0  -0.236  -4.3782   1.4977   0.3853
 IK1  CAF   C  CR16  0  -0.234  -4.7385  -0.7231  -0.4434
 IK1  CAI   C  CR16  0  -0.326  -3.0098   1.2720   0.3988
 IK1  CAH   C  CR16  0  -0.327  -3.3713  -0.9469  -0.4433
 IK1  CAJ   C  CR15  0  -0.256  -0.4033  -1.4050   0.1021
 IK1  NAK   N  NH1   0  -0.740   2.7224   0.4394  -0.0679
 IK1  SAL   S  S2    0   0.250   0.0906   1.1016  -0.1225
 IK1  CAM   C  C     0   0.694   3.1003   1.7570  -0.1851
 IK1  CAO   C  CR16  0  -0.270  -5.2504   0.5015  -0.0317
 IK1  CAP   C  CR6   0   0.147  -2.4835   0.0450  -0.0149
 IK1  CAQ   C  CR5   0  -0.220  -1.0456  -0.2130   0.0003
 IK1  CAR   C  CR5   0  -0.060   1.0186  -1.2989   0.0889
 IK1  CAS   C  CR5   0   0.113   1.4278   0.0179  -0.0272
 IK1  HAA1  H  HNH2  0   0.413   4.7788   2.8969  -0.2814
 IK1  HAA2  H  HNH2  0   0.413   5.0958   1.2149  -0.1117
 IK1  HAB1  H  HNH2  0   0.408   2.0991  -4.4283   0.4097
 IK1  HAB2  H  HNH2  0   0.415   0.4920  -3.8329   0.3669
 IK1  HAF   H  HCR6  0   0.259  -5.4067  -1.5062  -0.7780
 IK1  HAH   H  HCR6  0   0.255  -2.9897  -1.8963  -0.7963
 IK1  HAO   H  HCR6  0   0.258  -6.3179   0.6779  -0.0381
 IK1  HAG   H  HCR6  0   0.260  -4.7623   2.4551   0.7123
 IK1  HAI   H  HCR6  0   0.252  -2.3528   2.0586   0.7514
 IK1  HAJ   H  HCR5  0   0.264  -0.9426  -2.3371   0.2039
 IK1  HAK   H  HNH1  0   0.432   3.3980  -0.3193  -0.0094
 IK1  CAN   C  C     0   0.526   1.9812  -2.4080   0.1927

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
 IK1  NAA  CAM   single    1.341  0.020  1.341
 IK1  NAB  CAN   single    1.339  0.020  1.339
 IK1  OAC  CAM   double    1.224  0.020  1.224
 IK1  OAD  CAN   double    1.235  0.020  1.235
 IK1  CAF  CAH   aromatic  1.385  0.020  1.385
 IK1  CAF  CAO   aromatic  1.390  0.020  1.390
 IK1  CAG  CAI   aromatic  1.387  0.020  1.387
 IK1  CAG  CAO   aromatic  1.388  0.020  1.388
 IK1  CAH  CAP   aromatic  1.398  0.020  1.398
 IK1  CAI  CAP   aromatic  1.398  0.020  1.398
 IK1  CAJ  CAQ   aromatic  1.358  0.020  1.358
 IK1  CAJ  CAR   aromatic  1.426  0.020  1.426
 IK1  NAK  CAM   single    1.376  0.020  1.376
 IK1  NAK  CAS   single    1.362  0.020  1.362
 IK1  SAL  CAQ   aromatic  1.742  0.020  1.742
 IK1  SAL  CAS   aromatic  1.724  0.020  1.724
 IK1  CAN  CAR   single    1.472  0.020  1.472
 IK1  CAP  CAQ   single    1.461  0.020  1.461
 IK1  CAR  CAS   aromatic  1.384  0.020  1.384
 IK1  NAA  HAA1  single    0.860  0.020  1.020
 IK1  NAA  HAA2  single    0.860  0.020  1.020
 IK1  NAB  HAB1  single    0.860  0.020  1.020
 IK1  NAB  HAB2  single    0.860  0.020  1.020
 IK1  CAF  HAF   single    0.930  0.020  1.080
 IK1  CAH  HAH   single    0.930  0.020  1.080
 IK1  CAO  HAO   single    0.930  0.020  1.080
 IK1  CAG  HAG   single    0.930  0.020  1.080
 IK1  CAI  HAI   single    0.930  0.020  1.080
 IK1  CAJ  HAJ   single    0.930  0.020  1.080
 IK1  NAK  HAK   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
 IK1  HAA2  NAA  HAA1  117.64  3.000
 IK1  HAA2  NAA  CAM   123.07  3.000
 IK1  HAA1  NAA  CAM   119.23  3.000
 IK1  HAB2  NAB  HAB1  116.99  3.000
 IK1  HAB2  NAB  CAN   123.28  3.000
 IK1  HAB1  NAB  CAN   119.66  3.000
 IK1  HAG   CAG  CAO   120.17  3.000
 IK1  HAG   CAG  CAI   119.43  3.000
 IK1  CAO   CAG  CAI   120.40  3.000
 IK1  HAF   CAF  CAO   120.12  3.000
 IK1  HAF   CAF  CAH   119.50  3.000
 IK1  CAO   CAF  CAH   120.38  3.000
 IK1  HAI   CAI  CAP   120.34  3.000
 IK1  HAI   CAI  CAG   118.89  3.000
 IK1  CAP   CAI  CAG   120.76  3.000
 IK1  HAH   CAH  CAP   119.88  3.000
 IK1  HAH   CAH  CAF   119.31  3.000
 IK1  CAP   CAH  CAF   120.80  3.000
 IK1  HAJ   CAJ  CAR   124.21  3.000
 IK1  HAJ   CAJ  CAQ   121.84  3.000
 IK1  CAR   CAJ  CAQ   113.94  3.000
 IK1  HAK   NAK  CAS   113.49  3.000
 IK1  HAK   NAK  CAM   122.45  3.000
 IK1  CAS   NAK  CAM   124.06  3.000
 IK1  CAS   SAL  CAQ    91.59  3.000
 IK1  NAK   CAM  OAC   120.95  3.000
 IK1  NAK   CAM  NAA   114.64  3.000
 IK1  OAC   CAM  NAA   124.42  3.000
 IK1  HAO   CAO  CAF   120.34  3.000
 IK1  HAO   CAO  CAG   120.31  3.000
 IK1  CAF   CAO  CAG   119.34  3.000
 IK1  CAQ   CAP  CAH   120.19  3.000
 IK1  CAQ   CAP  CAI   121.50  3.000
 IK1  CAH   CAP  CAI   118.31  3.000
 IK1  CAP   CAQ  SAL   120.53  3.000
 IK1  CAP   CAQ  CAJ   128.42  3.000
 IK1  SAL   CAQ  CAJ   111.05  3.000
 IK1  CAS   CAR  CAN   121.97  3.000
 IK1  CAS   CAR  CAJ   111.50  3.000
 IK1  CAN   CAR  CAJ   126.53  3.000
 IK1  CAR   CAS  SAL   111.93  3.000
 IK1  CAR   CAS  NAK   125.31  3.000
 IK1  SAL   CAS  NAK   122.76  3.000
 IK1  CAR   CAN  OAD   121.46  3.000
 IK1  CAR   CAN  NAB   117.04  3.000
 IK1  OAD   CAN  NAB   121.50  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
 IK1  CONST_01  CAH   CAP  CAI  CAG    0.00  0.0  0
 IK1  CONST_02  CAQ   CAP  CAI  CAG  180.00  0.0  0
 IK1  CONST_03  CAH   CAF  CAO  CAG    0.00  0.0  0
 IK1  CONST_04  CAI   CAP  CAH  CAF    0.00  0.0  0
 IK1  CONST_05  CAQ   CAP  CAH  CAF  180.00  0.0  0
 IK1  CONST_06  CAI   CAG  CAO  CAF    0.00  0.0  0
 IK1  CONST_11  CAS   SAL  CAQ  CAJ    0.00  0.0  0
 IK1  CONST_12  SAL   CAS  CAR  CAJ    0.00  0.0  0
 IK1  CONST_13  CAR   CAJ  CAQ  SAL    0.00  0.0  0
 IK1  CONST_14  CAP   CAH  CAF  CAO    0.00  0.0  0
 IK1  CONST_15  CAP   CAI  CAG  CAO    0.00  0.0  0
 IK1  CONST_16  CAR   CAJ  CAQ  CAP  180.00  0.0  0
 IK1  CONST_17  CAS   SAL  CAQ  CAP  180.00  0.0  0
 IK1  CONST_18  CAS   CAR  CAJ  CAQ    0.00  0.0  0
 IK1  CONST_19  CAR   CAS  SAL  CAQ    0.00  0.0  0
 IK1  CONST_20  NAK   CAS  CAR  CAJ  180.00  0.0  0
 IK1  CONST_21  CAQ   SAL  CAS  NAK  180.00  0.0  0
 IK1  CONST_22  CAN   CAR  CAS  SAL  180.00  0.0  0
 IK1  CONST_23  CAQ   CAJ  CAR  CAN  180.00  0.0  0
 IK1  CONST_24  HAF   CAF  CAO  CAG  180.00  0.0  0
 IK1  CONST_25  HAG   CAG  CAO  CAF  180.00  0.0  0
 IK1  CONST_26  HAO   CAO  CAG  CAI  180.00  0.0  0
 IK1  CONST_27  HAH   CAH  CAP  CAI  180.00  0.0  0
 IK1  CONST_28  HAI   CAI  CAP  CAH  180.00  0.0  0
 IK1  CONST_29  HAJ   CAJ  CAQ  SAL  180.00  0.0  0
 IK1  CONST_30  CAS   CAR  CAN  NAB  180.00  0.0  0
 IK1  CONST_31  CAM   NAK  CAS  SAL    0.00  0.0  0
 IK1  CONST_32  CAR   CAS  NAK  CAM  180.00  0.0  0
 IK1  CONST_33  HAK   NAK  CAS  SAL  180.00  0.0  0
 IK1  CONST_34  CAS   NAK  CAM  OAC    0.00  0.0  0
 IK1  CONST_35  CAS   NAK  CAM  NAA  180.00  0.0  0
 IK1  CONST_36  HAB1  NAB  CAN  CAR  180.00  0.0  0
 IK1  CONST_37  HAB2  NAB  CAN  CAR    0.00  0.0  0
 IK1  CONST_38  HAA1  NAA  CAM  OAC    0.00  0.0  0
 IK1  CONST_39  HAA2  NAA  CAM  OAC  180.00  0.0  0

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
 IK1  plan-1  CAG   0.020
 IK1  plan-1  CAF   0.020
 IK1  plan-1  CAI   0.020
 IK1  plan-1  CAH   0.020
 IK1  plan-1  CAO   0.020
 IK1  plan-1  CAP   0.020
 IK1  plan-1  CAQ   0.020
 IK1  plan-1  HAF   0.020
 IK1  plan-1  HAH   0.020
 IK1  plan-1  HAO   0.020
 IK1  plan-1  HAG   0.020
 IK1  plan-1  HAI   0.020
 IK1  plan-2  NAA   0.020
 IK1  plan-2  OAC   0.020
 IK1  plan-2  NAK   0.020
 IK1  plan-2  CAM   0.020
 IK1  plan-2  CAS   0.020
 IK1  plan-2  HAA1  0.020
 IK1  plan-2  HAA2  0.020
 IK1  plan-2  HAK   0.020
 IK1  plan-3  NAB   0.020
 IK1  plan-3  OAD   0.020
 IK1  plan-3  CAJ   0.020
 IK1  plan-3  NAK   0.020
 IK1  plan-3  SAL   0.020
 IK1  plan-3  CAP   0.020
 IK1  plan-3  CAQ   0.020
 IK1  plan-3  CAR   0.020
 IK1  plan-3  CAS   0.020
 IK1  plan-3  HAB1  0.020
 IK1  plan-3  HAB2  0.020
 IK1  plan-3  HAJ   0.020
 IK1  plan-3  CAN   0.020

