# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 10:02:22 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCNC(=O)c1cc(cc(I)c1O)c2ccc(F)cc2F
#
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
 IFB  IFB  N-[(2',4'-difluoro-4-hydroxy-5-iodobiphenyl-3-yl)carbonyl]-beta-alanine  ligand  36  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_IFB
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
 IFB  OAP   O  O     0  -0.441  -7.3627  -1.5475   0.0988
 IFB  CAQ   C  C     0   0.561  -7.0162  -0.3932   0.0849
 IFB  OAB   O  OH1   0  -0.592  -7.8647   0.6265   0.0921
 IFB  CAN   C  CH2   0  -0.636  -5.5876   0.0741   0.0547
 IFB  CAM   C  CH2   0  -0.238  -4.6089  -1.0843   0.0653
 IFB  NAO   N  NH1   0  -0.672  -3.2528  -0.5690   0.0215
 IFB  CAR   C  C     0   0.650  -2.2004  -1.3749  -0.0863
 IFB  OAC   O  O     0  -0.545  -2.3504  -2.6053  -0.1682
 IFB  CAX   C  CR6   0  -0.164  -0.8342  -0.7902  -0.1081
 IFB  CAL   C  CR16  0  -0.349  -0.5934   0.5819  -0.1002
 IFB  CAV   C  CR6   0   0.435   0.2587  -1.6827  -0.1371
 IFB  OAD   O  OH1   0  -0.610   0.1055  -2.9944  -0.1634
 IFB  CAU   C  CR6   0  -0.340   1.5511  -1.1444  -0.1401
 IFB  IAG   I  I     0   0.080   3.1821  -2.4609  -0.1856
 IFB  CAK   C  CR16  0  -0.258   1.7676   0.2170  -0.1265
 IFB  CAW   C  CR6   0   0.105   0.6892   1.1057  -0.1108
 IFB  CAY   C  CR6   0  -0.158   0.8913   2.5674  -0.1481
 IFB  CAT   C  CR6   0   0.542   1.7361   3.2239   0.7384
 IFB  FAF   F  F     0  -0.299   2.3885   2.5074   1.6624
 IFB  CAI   C  CR16  0  -0.263   0.2115   3.3619  -1.0712
 IFB  CAH   C  CR16  0  -0.412   0.3677   4.7380  -1.1137
 IFB  CAS   C  CR6   0   0.539   1.2292   5.3261  -0.2085
 IFB  FAE   F  F     0  -0.306   1.3994   6.6530  -0.2356
 IFB  CAJ   C  CR16  0  -0.553   1.9265   4.5916   0.7308
 IFB  HOAB  H  HOH1  0   0.482  -8.7772   0.3009   0.1086
 IFB  HAN1  H  HCH2  0   0.299  -5.4456   0.6937  -0.8361
 IFB  HAN2  H  HCH2  0   0.296  -5.4229   0.7336   0.9122
 IFB  HAM1  H  HCH2  0   0.256  -4.7469  -1.6929   0.9615
 IFB  HAM2  H  HCH2  0   0.257  -4.7764  -1.7325  -0.7956
 IFB  HNAO  H  HNH1  0   0.426  -3.1228   0.4195   0.1541
 IFB  HAL   H  HCR6  0   0.265  -1.4178   1.2827  -0.0826
 IFB  HOAD  H  HOH1  0   0.486  -0.8814  -3.1572  -0.1832
 IFB  HAK   H  HCR6  0   0.283   2.7796   0.5974  -0.1590
 IFB  HAI   H  HCR6  0   0.281  -0.4487   2.8860  -1.7850
 IFB  HAH   H  HCR6  0   0.288  -0.1621   5.3361  -1.8420
 IFB  HAJ   H  HCR6  0   0.306   2.5895   5.0667   1.4420

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
 IFB  OAP  CAQ   double    1.205  0.020  1.205
 IFB  CAQ  CAN   single    1.503  0.020  1.503
 IFB  CAQ  OAB   single    1.327  0.020  1.327
 IFB  OAB  HOAB  single    0.850  0.020  0.980
 IFB  CAN  CAM   single    1.516  0.020  1.516
 IFB  CAN  HAN1  single    0.970  0.020  1.090
 IFB  CAN  HAN2  single    0.970  0.020  1.090
 IFB  CAM  NAO   single    1.451  0.020  1.451
 IFB  CAM  HAM1  single    0.970  0.020  1.090
 IFB  CAM  HAM2  single    0.970  0.020  1.090
 IFB  NAO  CAR   single    1.330  0.020  1.330
 IFB  NAO  HNAO  single    0.860  0.020  1.020
 IFB  CAR  CAX   single    1.486  0.020  1.486
 IFB  CAR  OAC   double    1.242  0.020  1.242
 IFB  CAX  CAL   aromatic  1.393  0.020  1.393
 IFB  CAX  CAV   aromatic  1.411  0.020  1.411
 IFB  CAL  CAW   aromatic  1.385  0.020  1.385
 IFB  CAL  HAL   single    0.930  0.020  1.080
 IFB  CAV  CAU   aromatic  1.400  0.020  1.400
 IFB  CAV  OAD   single    1.321  0.020  1.321
 IFB  OAD  HOAD  single    0.850  0.020  0.980
 IFB  CAU  CAK   aromatic  1.379  0.020  1.379
 IFB  CAU  IAG   single    2.097  0.020  2.097
 IFB  CAK  CAW   aromatic  1.398  0.020  1.398
 IFB  CAK  HAK   single    0.930  0.020  1.080
 IFB  CAW  CAY   single    1.476  0.020  1.476
 IFB  CAY  CAT   aromatic  1.389  0.020  1.389
 IFB  CAY  CAI   aromatic  1.395  0.020  1.395
 IFB  CAT  CAJ   aromatic  1.381  0.020  1.381
 IFB  CAT  FAF   single    1.339  0.020  1.339
 IFB  CAI  CAH   aromatic  1.386  0.020  1.386
 IFB  CAI  HAI   single    0.930  0.020  1.080
 IFB  CAH  CAS   aromatic  1.381  0.020  1.381
 IFB  CAH  HAH   single    0.930  0.020  1.080
 IFB  CAS  FAE   single    1.338  0.020  1.338
 IFB  CAS  CAJ   aromatic  1.381  0.020  1.381
 IFB  CAJ  HAJ   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
 IFB  CAN   CAQ  OAB   111.65  3.000
 IFB  OAB   CAQ  OAP   123.52  3.000
 IFB  CAN   CAQ  OAP   124.83  3.000
 IFB  HOAB  OAB  CAQ   110.12  3.000
 IFB  HAN2  CAN  HAN1  106.09  3.000
 IFB  HAN2  CAN  CAM   110.96  3.000
 IFB  HAN1  CAN  CAM   110.76  3.000
 IFB  HAN2  CAN  CAQ   108.34  3.000
 IFB  HAN1  CAN  CAQ   108.40  3.000
 IFB  CAM   CAN  CAQ   112.07  3.000
 IFB  HAM2  CAM  HAM1  107.28  3.000
 IFB  HAM2  CAM  NAO   109.31  3.000
 IFB  HAM1  CAM  NAO   109.92  3.000
 IFB  HAM2  CAM  CAN   110.45  3.000
 IFB  HAM1  CAM  CAN   110.48  3.000
 IFB  NAO   CAM  CAN   109.36  3.000
 IFB  HNAO  NAO  CAR   120.27  3.000
 IFB  HNAO  NAO  CAM   117.76  3.000
 IFB  CAR   NAO  CAM   121.78  3.000
 IFB  CAX   CAR  OAC   119.98  3.000
 IFB  OAC   CAR  NAO   120.67  3.000
 IFB  CAX   CAR  NAO   119.35  3.000
 IFB  CAV   CAX  CAL   119.28  3.000
 IFB  CAV   CAX  CAR   117.60  3.000
 IFB  CAL   CAX  CAR   123.11  3.000
 IFB  HAL   CAL  CAW   117.42  3.000
 IFB  HAL   CAL  CAX   120.41  3.000
 IFB  CAW   CAL  CAX   122.17  3.000
 IFB  CAU   CAV  OAD   119.26  3.000
 IFB  OAD   CAV  CAX   122.59  3.000
 IFB  CAU   CAV  CAX   118.15  3.000
 IFB  HOAD  OAD  CAV   106.04  3.000
 IFB  CAK   CAU  IAG   119.88  3.000
 IFB  IAG   CAU  CAV   118.48  3.000
 IFB  CAK   CAU  CAV   121.64  3.000
 IFB  HAK   CAK  CAW   119.91  3.000
 IFB  HAK   CAK  CAU   119.60  3.000
 IFB  CAW   CAK  CAU   120.46  3.000
 IFB  CAY   CAW  CAK   121.59  3.000
 IFB  CAY   CAW  CAL   120.09  3.000
 IFB  CAK   CAW  CAL   118.29  3.000
 IFB  CAI   CAY  CAT   116.71  3.000
 IFB  CAI   CAY  CAW   120.94  3.000
 IFB  CAT   CAY  CAW   122.35  3.000
 IFB  CAJ   CAT  FAF   117.82  3.000
 IFB  FAF   CAT  CAY   118.93  3.000
 IFB  CAJ   CAT  CAY   123.25  3.000
 IFB  HAI   CAI  CAH   119.02  3.000
 IFB  HAI   CAI  CAY   118.90  3.000
 IFB  CAH   CAI  CAY   122.08  3.000
 IFB  HAH   CAH  CAS   120.77  3.000
 IFB  HAH   CAH  CAI   120.99  3.000
 IFB  CAS   CAH  CAI   118.24  3.000
 IFB  CAJ   CAS  FAE   118.48  3.000
 IFB  CAJ   CAS  CAH   122.29  3.000
 IFB  FAE   CAS  CAH   119.23  3.000
 IFB  HAJ   CAJ  CAS   121.51  3.000
 IFB  HAJ   CAJ  CAT   121.05  3.000
 IFB  CAS   CAJ  CAT   117.44  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
 IFB  CONST_01  CAK   CAW  CAL  CAX     0.00   0.0  0
 IFB  CONST_02  CAY   CAW  CAL  CAX   180.00   0.0  0
 IFB  CONST_03  CAK   CAU  CAV  CAX     0.00   0.0  0
 IFB  CONST_04  CAU   CAV  CAX  CAL     0.00   0.0  0
 IFB  CONST_05  CAU   CAK  CAW  CAL     0.00   0.0  0
 IFB  CONST_08  CAW   CAL  CAX  CAV     0.00   0.0  0
 IFB  CONST_09  CAW   CAK  CAU  CAV     0.00   0.0  0
 IFB  CONST_10  CAY   CAW  CAK  CAU   180.00   0.0  0
 IFB  CONST_13  CAJ   CAT  CAY  CAW   180.00   0.0  0
 IFB  CONST_14  CAH   CAI  CAY  CAW   180.00   0.0  0
 IFB  CONST_15  CAS   CAJ  CAT  CAY     0.00   0.0  0
 IFB  CONST_16  CAS   CAH  CAI  CAY     0.00   0.0  0
 IFB  CONST_17  CAH   CAI  CAY  CAT     0.00   0.0  0
 IFB  CONST_18  CAH   CAS  CAJ  CAT     0.00   0.0  0
 IFB  CONST_19  CAJ   CAT  CAY  CAI     0.00   0.0  0
 IFB  CONST_20  CAJ   CAS  CAH  CAI     0.00   0.0  0
 IFB  CONST_21  CAW   CAL  CAX  CAR   180.00   0.0  0
 IFB  CONST_22  CAU   CAV  CAX  CAR   180.00   0.0  0
 IFB  CONST_23  IAG   CAU  CAV  CAX   180.00   0.0  0
 IFB  CONST_24  OAD   CAV  CAX  CAL   180.00   0.0  0
 IFB  CONST_25  CAK   CAU  CAV  OAD   180.00   0.0  0
 IFB  CONST_26  CAW   CAK  CAU  IAG   180.00   0.0  0
 IFB  CONST_27  FAF   CAT  CAY  CAW     0.00   0.0  0
 IFB  CONST_28  FAE   CAS  CAJ  CAT   180.00   0.0  0
 IFB  CONST_29  CAI   CAY  CAT  FAF   180.00   0.0  0
 IFB  CONST_30  CAS   CAJ  CAT  FAF   180.00   0.0  0
 IFB  CONST_31  FAE   CAS  CAH  CAI   180.00   0.0  0
 IFB  CONST_32  HAK   CAK  CAW  CAL   180.00   0.0  0
 IFB  CONST_33  HAL   CAL  CAX  CAV   180.00   0.0  0
 IFB  CONST_34  HAI   CAI  CAY  CAW     0.00   0.0  0
 IFB  CONST_35  HAJ   CAJ  CAT  CAY   180.00   0.0  0
 IFB  CONST_36  HAH   CAH  CAI  CAY   180.00   0.0  0
 IFB  CONST_37  CAX   CAR  NAO  CAM   180.00   0.0  0
 IFB  CONST_38  HNAO  NAO  CAR  CAX     0.00   0.0  0
 IFB  CONST_39  OAC   CAR  NAO  CAM     0.00   0.0  0
 IFB  CONST_40  HOAB  OAB  CAQ  OAP     0.00   0.0  0
 IFB  Var_01    CAL   CAX  CAR  NAO    -3.93  30.0  2
 IFB  Var_02    CAM   CAN  CAQ  OAP    -0.90  30.0  3
 IFB  Var_03    NAO   CAM  CAN  CAQ   179.43  30.0  3
 IFB  Var_04    CAR   NAO  CAM  CAN  -174.57  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
 IFB  plan-1  CAR   0.020
 IFB  plan-1  CAX   0.020
 IFB  plan-1  CAL   0.020
 IFB  plan-1  CAV   0.020
 IFB  plan-1  OAD   0.020
 IFB  plan-1  CAU   0.020
 IFB  plan-1  IAG   0.020
 IFB  plan-1  CAK   0.020
 IFB  plan-1  CAW   0.020
 IFB  plan-1  CAY   0.020
 IFB  plan-1  HAL   0.020
 IFB  plan-1  HAK   0.020
 IFB  plan-2  CAW   0.020
 IFB  plan-2  CAY   0.020
 IFB  plan-2  CAT   0.020
 IFB  plan-2  FAF   0.020
 IFB  plan-2  CAI   0.020
 IFB  plan-2  CAH   0.020
 IFB  plan-2  CAS   0.020
 IFB  plan-2  FAE   0.020
 IFB  plan-2  CAJ   0.020
 IFB  plan-2  HAI   0.020
 IFB  plan-2  HAH   0.020
 IFB  plan-2  HAJ   0.020
 IFB  plan-3  CAM   0.020
 IFB  plan-3  NAO   0.020
 IFB  plan-3  CAR   0.020
 IFB  plan-3  OAC   0.020
 IFB  plan-3  CAX   0.020
 IFB  plan-3  HNAO  0.020
 IFB  plan-4  OAP   0.020
 IFB  plan-4  CAQ   0.020
 IFB  plan-4  OAB   0.020
 IFB  plan-4  CAN   0.020
 IFB  plan-4  HOAB  0.020

