# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:22:05 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 5-(2,3-dihydro-1~{H}-inden-5-yloxymethyl)furan-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1oc(COc2ccc3CCCc3c2)cc1
#
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
 U0W  U0W  "5-[(2,3-Dihydro-1H-inden-5-yloxy)methyl]-2-furoic acid"  ligand  32  19  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U0W
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
 U0W  OAA  O  OC    -1  -0.590   -8.2421  -7.7213  6.9193
 U0W  CAB  C  C      0   0.335   -7.9761  -8.0075  5.7398
 U0W  OAC  O  O      0  -0.587   -7.1505  -8.8310  5.3048
 U0W  CAD  C  CR5    0   0.170   -8.7454  -7.2716  4.6770
 U0W  OAH  O  O      0  -0.420   -9.6587  -6.3462  5.0521
 U0W  CAE  C  CR15   0  -0.337   -8.7174  -7.3496  3.3197
 U0W  CAF  C  CR15   0  -0.368   -9.6791  -6.4171  2.8394
 U0W  CAG  C  CR5    0   0.344  -10.2206  -5.8365  3.9399
 U0W  CAI  C  CH2    0  -0.293  -11.2551  -4.7916  4.0996
 U0W  OAJ  O  O2     0  -0.475  -12.3859  -5.3783  4.7240
 U0W  CAK  C  CR6    0   0.387  -13.4601  -4.5972  4.9815
 U0W  CAP  C  CR16   0  -0.421  -14.5168  -5.2187  5.6547
 U0W  CAO  C  CR6    0   0.108  -15.6486  -4.4865  5.9543
 U0W  CAQ  C  CH2    0  -0.489  -16.9048  -4.9399  6.6464
 U0W  CAR  C  CH2    0  -0.462  -17.5732  -3.6154  7.0513
 U0W  CAS  C  CH2    0  -0.486  -17.0854  -2.5857  6.0185
 U0W  CAN  C  CR6    0   0.067  -15.7527  -3.1420  5.5963
 U0W  CAM  C  CR16   0  -0.309  -14.7084  -2.5318  4.9288
 U0W  CAL  C  CR16   0  -0.386  -13.5569  -3.2548  4.6195
 U0W  H2   H  HCR5   0   0.253   -8.0877  -7.9964  2.7313
 U0W  H3   H  HCR5   0   0.259   -9.9394  -6.2044  1.8144
 U0W  H4   H  HCH2   0   0.244  -10.8801  -3.9557  4.7027
 U0W  H5   H  HCH2   0   0.249  -11.5051  -4.3992  3.1088
 U0W  H6   H  HCR6   0   0.248  -14.4308  -6.2621  5.9366
 U0W  H7   H  HCH2   0   0.244  -17.5345  -5.4989  5.9467
 U0W  H8   H  HCH2   0   0.247  -16.7150  -5.5988  7.4949
 U0W  H9   H  HCH2   0   0.235  -17.2257  -3.3247  8.0449
 U0W  H10  H  HCH2   0   0.235  -18.6596  -3.6878  7.0954
 U0W  H11  H  HCH2   0   0.243  -17.0231  -1.5755  6.4263
 U0W  H12  H  HCH2   0   0.239  -17.7662  -2.5395  5.1623
 U0W  H13  H  HCR6   0   0.246  -14.7669  -1.4884  4.6419
 U0W  H14  H  HCR6   0   0.274  -12.7523  -2.7519  4.1003

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
 U0W  CAF  CAE  aromatic  1.423  0.020  1.423
 U0W  CAF  CAG  aromatic  1.357  0.020  1.357
 U0W  CAE  CAD  aromatic  1.360  0.020  1.360
 U0W  CAG  CAI  single    1.479  0.020  1.479
 U0W  CAG  OAH  aromatic  1.346  0.020  1.346
 U0W  CAI  OAJ  single    1.419  0.020  1.419
 U0W  CAD  OAH  aromatic  1.353  0.020  1.353
 U0W  CAD  CAB  single    1.504  0.020  1.504
 U0W  OAC  CAB  deloc     1.245  0.020  1.245
 U0W  CAL  CAM  aromatic  1.394  0.020  1.394
 U0W  CAL  CAK  aromatic  1.394  0.020  1.394
 U0W  CAM  CAN  aromatic  1.381  0.020  1.381
 U0W  CAB  OAA  deloc     1.243  0.020  1.243
 U0W  OAJ  CAK  single    1.353  0.020  1.353
 U0W  CAK  CAP  aromatic  1.399  0.020  1.399
 U0W  CAN  CAS  single    1.505  0.020  1.505
 U0W  CAN  CAO  aromatic  1.395  0.020  1.395
 U0W  CAP  CAO  aromatic  1.381  0.020  1.381
 U0W  CAS  CAR  single    1.538  0.020  1.538
 U0W  CAO  CAQ  single    1.504  0.020  1.504
 U0W  CAQ  CAR  single    1.538  0.020  1.538
 U0W  CAE  H2   single    0.930  0.020  1.080
 U0W  CAF  H3   single    0.930  0.020  1.080
 U0W  CAI  H4   single    0.970  0.020  1.090
 U0W  CAI  H5   single    0.970  0.020  1.090
 U0W  CAP  H6   single    0.930  0.020  1.080
 U0W  CAQ  H7   single    0.970  0.020  1.090
 U0W  CAQ  H8   single    0.970  0.020  1.090
 U0W  CAR  H9   single    0.970  0.020  1.090
 U0W  CAR  H10  single    0.970  0.020  1.090
 U0W  CAS  H11  single    0.970  0.020  1.090
 U0W  CAS  H12  single    0.970  0.020  1.090
 U0W  CAM  H13  single    0.930  0.020  1.080
 U0W  CAL  H14  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
 U0W  CAD  CAB  OAC  114.58  3.000
 U0W  OAC  CAB  OAA  128.77  3.000
 U0W  CAD  CAB  OAA  116.65  3.000
 U0W  CAE  CAD  OAH  109.26  3.000
 U0W  OAH  CAD  CAB  118.94  3.000
 U0W  CAE  CAD  CAB  131.81  3.000
 U0W  CAG  OAH  CAD  108.16  3.000
 U0W  H2   CAE  CAF  127.15  3.000
 U0W  H2   CAE  CAD  126.26  3.000
 U0W  CAF  CAE  CAD  106.58  3.000
 U0W  H3   CAF  CAG  126.15  3.000
 U0W  H3   CAF  CAE  127.81  3.000
 U0W  CAG  CAF  CAE  106.04  3.000
 U0W  CAI  CAG  CAF  131.99  3.000
 U0W  CAI  CAG  OAH  118.05  3.000
 U0W  CAF  CAG  OAH  109.96  3.000
 U0W  H5   CAI  H4   107.61  3.000
 U0W  H5   CAI  OAJ  111.38  3.000
 U0W  H4   CAI  OAJ  110.22  3.000
 U0W  H5   CAI  CAG  108.38  3.000
 U0W  H4   CAI  CAG  111.02  3.000
 U0W  OAJ  CAI  CAG  108.24  3.000
 U0W  CAK  OAJ  CAI  118.55  3.000
 U0W  CAL  CAK  CAP  120.03  3.000
 U0W  CAP  CAK  OAJ  115.78  3.000
 U0W  CAL  CAK  OAJ  124.18  3.000
 U0W  H6   CAP  CAO  121.26  3.000
 U0W  H6   CAP  CAK  119.53  3.000
 U0W  CAO  CAP  CAK  119.21  3.000
 U0W  CAN  CAO  CAQ  110.25  3.000
 U0W  CAQ  CAO  CAP  128.64  3.000
 U0W  CAN  CAO  CAP  121.10  3.000
 U0W  H8   CAQ  H7   106.78  3.000
 U0W  H8   CAQ  CAR  113.02  3.000
 U0W  H7   CAQ  CAR  110.98  3.000
 U0W  H8   CAQ  CAO  113.25  3.000
 U0W  H7   CAQ  CAO  109.89  3.000
 U0W  CAR  CAQ  CAO  102.98  3.000
 U0W  H10  CAR  H9   107.35  3.000
 U0W  H10  CAR  CAS  112.83  3.000
 U0W  H9   CAR  CAS  109.38  3.000
 U0W  H10  CAR  CAQ  112.75  3.000
 U0W  H9   CAR  CAQ  109.29  3.000
 U0W  CAS  CAR  CAQ  105.18  3.000
 U0W  H12  CAS  H11  106.78  3.000
 U0W  H12  CAS  CAN  110.30  3.000
 U0W  H11  CAS  CAN  113.37  3.000
 U0W  H12  CAS  CAR  110.86  3.000
 U0W  H11  CAS  CAR  112.77  3.000
 U0W  CAN  CAS  CAR  102.82  3.000
 U0W  CAM  CAN  CAS  129.93  3.000
 U0W  CAS  CAN  CAO  110.51  3.000
 U0W  CAM  CAN  CAO  119.55  3.000
 U0W  H13  CAM  CAL  119.02  3.000
 U0W  H13  CAM  CAN  120.82  3.000
 U0W  CAL  CAM  CAN  120.16  3.000
 U0W  H14  CAL  CAM  118.66  3.000
 U0W  H14  CAL  CAK  121.39  3.000
 U0W  CAM  CAL  CAK  119.95  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
 U0W  CONST_01  CAG  CAF  CAE  CAD     0.00   0.0  0
 U0W  CONST_02  CAF  CAG  OAH  CAD     0.00   0.0  0
 U0W  CONST_03  CAE  CAF  CAG  OAH     0.00   0.0  0
 U0W  CONST_04  CAF  CAE  CAD  OAH     0.00   0.0  0
 U0W  CONST_05  CAG  OAH  CAD  CAE     0.00   0.0  0
 U0W  CONST_06  CAN  CAM  CAL  CAK     0.00   0.0  0
 U0W  CONST_07  CAN  CAO  CAP  CAK     0.00   0.0  0
 U0W  CONST_08  CAM  CAL  CAK  CAP     0.00   0.0  0
 U0W  CONST_09  CAM  CAN  CAO  CAP     0.00   0.0  0
 U0W  CONST_10  CAL  CAM  CAN  CAO     0.00   0.0  0
 U0W  CONST_11  CAL  CAK  CAP  CAO     0.00   0.0  0
 U0W  CONST_12  CAF  CAE  CAD  CAB   180.00   0.0  0
 U0W  CONST_13  CAG  OAH  CAD  CAB   180.00   0.0  0
 U0W  CONST_14  CAI  CAG  OAH  CAD   180.00   0.0  0
 U0W  CONST_15  CAI  CAG  CAF  CAE   180.00   0.0  0
 U0W  CONST_16  CAM  CAL  CAK  OAJ   180.00   0.0  0
 U0W  CONST_17  CAO  CAP  CAK  OAJ   180.00   0.0  0
 U0W  CONST_18  H3   CAF  CAE  CAD   180.00   0.0  0
 U0W  CONST_19  H3   CAF  CAG  OAH   180.00   0.0  0
 U0W  CONST_20  H2   CAE  CAD  OAH   180.00   0.0  0
 U0W  CONST_21  H2   CAE  CAF  CAG   180.00   0.0  0
 U0W  CONST_22  H13  CAM  CAL  CAK   180.00   0.0  0
 U0W  CONST_23  H14  CAL  CAK  CAP   180.00   0.0  0
 U0W  CONST_24  H13  CAM  CAN  CAO   180.00   0.0  0
 U0W  CONST_25  H6   CAP  CAO  CAQ     0.00   0.0  0
 U0W  CONST_26  H13  CAM  CAN  CAS     0.00   0.0  0
 U0W  CONST_27  H14  CAL  CAM  CAN   180.00   0.0  0
 U0W  CONST_28  H6   CAP  CAO  CAN   180.00   0.0  0
 U0W  CONST_29  H6   CAP  CAK  CAL   180.00   0.0  0
 U0W  Var_01    CAR  CAQ  CAO  CAP   163.52  30.0  1
 U0W  Var_02    CAR  CAS  CAN  CAO    17.37  30.0  1
 U0W  Var_03    CAS  CAR  CAQ  CAO    27.44  30.0  1
 U0W  Var_04    CAN  CAS  CAR  CAQ   -27.40  30.0  1
 U0W  Var_05    CAM  CAN  CAS  CAR  -163.69  30.0  1
 U0W  Var_06    CAN  CAO  CAQ  CAR   -17.36  30.0  1
 U0W  Var_07    H7   CAQ  CAO  CAP   -78.18  30.0  1
 U0W  Var_08    H8   CAQ  CAO  CAP    41.13  30.0  1
 U0W  Var_09    H11  CAS  CAN  CAO   139.42  30.0  1
 U0W  Var_10    H12  CAS  CAN  CAO  -100.90  30.0  1
 U0W  Var_11    H9   CAR  CAQ  CAO   -89.90  30.0  1
 U0W  Var_12    H10  CAR  CAQ  CAO   150.79  30.0  1
 U0W  Var_13    H11  CAS  CAR  CAQ  -149.86  30.0  1
 U0W  Var_14    H12  CAS  CAR  CAQ    90.47  30.0  1
 U0W  Var_15    H7   CAQ  CAR  CAS   -90.09  30.0  1
 U0W  Var_16    H8   CAQ  CAR  CAS   149.99  30.0  1
 U0W  Var_17    H9   CAR  CAS  CAN    89.89  30.0  1
 U0W  Var_18    H10  CAR  CAS  CAN  -150.70  30.0  1
 U0W  Var_19    H7   CAQ  CAO  CAN   100.94  30.0  1
 U0W  Var_20    H8   CAQ  CAO  CAN  -139.75  30.0  1
 U0W  Var_21    H11  CAS  CAN  CAM   -41.64  30.0  1
 U0W  Var_22    H12  CAS  CAN  CAM    78.04  30.0  1
 U0W  Var_23    CAE  CAD  CAB  OAA  -179.09  30.0  2
 U0W  Var_24    OAH  CAD  CAB  OAA     0.62  30.0  2
 U0W  Var_25    CAE  CAD  CAB  OAC     0.87  30.0  2
 U0W  Var_26    OAH  CAD  CAB  OAC  -179.42  30.0  2
 U0W  Var_27    OAJ  CAI  CAG  OAH   -66.47  30.0  2
 U0W  Var_28    OAJ  CAI  CAG  CAF   114.14  30.0  2
 U0W  Var_29    CAK  OAJ  CAI  CAG   179.46  30.0  3
 U0W  Var_30    CAL  CAK  OAJ  CAI     2.95  30.0  2
 U0W  Var_31    CAP  CAK  OAJ  CAI  -177.08  30.0  2
 U0W  Var_32    H4   CAI  CAG  OAH    54.62  30.0  2
 U0W  Var_33    H5   CAI  CAG  OAH   172.60  30.0  2
 U0W  Var_34    H4   CAI  CAG  CAF  -124.76  30.0  2
 U0W  Var_35    H5   CAI  CAG  CAF    -6.78  30.0  2
 U0W  Var_36    H4   CAI  OAJ  CAK    57.87  30.0  1
 U0W  Var_37    H5   CAI  OAJ  CAK   -61.50  30.0  1

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
 U0W  plan-1  CAB  0.020
 U0W  plan-1  CAD  0.020
 U0W  plan-1  OAH  0.020
 U0W  plan-1  CAE  0.020
 U0W  plan-1  CAF  0.020
 U0W  plan-1  CAG  0.020
 U0W  plan-1  CAI  0.020
 U0W  plan-1  H2   0.020
 U0W  plan-1  H3   0.020
 U0W  plan-2  OAJ  0.020
 U0W  plan-2  CAK  0.020
 U0W  plan-2  CAP  0.020
 U0W  plan-2  CAO  0.020
 U0W  plan-2  CAQ  0.020
 U0W  plan-2  CAS  0.020
 U0W  plan-2  CAN  0.020
 U0W  plan-2  CAM  0.020
 U0W  plan-2  CAL  0.020
 U0W  plan-2  H6   0.020
 U0W  plan-2  H13  0.020
 U0W  plan-2  H14  0.020
 U0W  plan-3  OAA  0.020
 U0W  plan-3  CAB  0.020
 U0W  plan-3  OAC  0.020
 U0W  plan-3  CAD  0.020

