# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:35:46 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(C)(C)c2cc(ccc12)C3(OCCO3)c4ccc(cc4)C(O)=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
 P26  P26  '4-[2-(1,1,3,3-tetramethyl-2,3-dihydro-1H-inden-5-yl)-1,3-dioxolan-2-yl]benzoic acid'  ligand  52  27  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P26
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
 P26  O2    O  O      0  -0.594   5.3099  -2.3837   1.2920
 P26  C22   C  C      0   0.395   4.9899  -1.9692   0.1611
 P26  O1    O  OC    -1  -0.593   5.5038  -2.2957  -0.9261
 P26  C19   C  C      0  -0.107   3.8511  -0.9595   0.1011
 P26  C18   C  C1     0  -0.276   3.1789  -0.5665   1.2549
 P26  C17   C  C1     0  -0.283   2.1377   0.3493   1.2019
 P26  C20   C  C1     0  -0.275   3.4511  -0.4022  -1.1108
 P26  C21   C  C1     0  -0.276   2.4147   0.5174  -1.1697
 P26  C16   C  C      0   0.048   1.7463   0.9042  -0.0121
 P26  C13   C  CR5    0   0.432   0.5722   1.8769  -0.0889
 P26  O4    O  O      0  -0.492   0.7907   2.8414  -1.0788
 P26  C15   C  CH2    0  -0.220   1.5772   3.8644  -0.4887
 P26  C14   C  CH2    0  -0.240   1.3987   3.6439   1.0240
 P26  O3    O  O      0  -0.486   0.4368   2.6056   1.0977
 P26  C10   C  CR6    0   0.064  -0.7037   1.1177  -0.3682
 P26  C9    C  CR16   0  -0.382  -1.3654   0.4784   0.6782
 P26  C8    C  CR6    0   0.176  -2.4976  -0.2743   0.4144
 P26  C01   C  CT     0  -0.148  -3.3603  -1.0225   1.4055
 P26  C2    C  CH3    0  -0.641  -4.1992  -0.0329   2.2226
 P26  C1    C  CH3    0  -0.650  -2.5352  -1.8843   2.3594
 P26  C11   C  CR16   0  -0.317  -1.1897   0.9940  -1.6673
 P26  C12   C  CR16   0  -0.316  -2.3299   0.2416  -1.9261
 P26  C7    C  CR6    0   0.141  -2.9813  -0.3960  -0.8823
 P26  C02   C  CT     0  -0.147  -4.2306  -1.2441  -0.9368
 P26  C6    C  CH3    0  -0.641  -5.4601  -0.3590  -1.1700
 P26  C5    C  CH3    0  -0.647  -4.1660  -2.3057  -2.0333
 P26  C3    C  CH2    0  -0.420  -4.2340  -1.8915   0.4697
 P26  H18   H  H      0   0.242   3.4740  -0.9812   2.2097
 P26  H17   H  H      0   0.248   1.6373   0.6345   2.1188
 P26  H20   H  H      0   0.241   3.9598  -0.6898  -2.0215
 P26  H21   H  H      0   0.245   2.1286   0.9334  -2.1278
 P26  H15   H  HCH2   0   0.233   2.6266   3.7824  -0.7840
 P26  H15A  H  HCH2   0   0.251   1.1954   4.8283  -0.8258
 P26  H14   H  HCH2   0   0.233   2.3392   3.3492   1.4984
 P26  H14A  H  HCH2   0   0.258   1.0071   4.5181   1.5432
 P26  H9    H  HCR6   0   0.239  -0.9938   0.5607   1.6931
 P26  H2    H  HCH3   0   0.233  -4.8026   0.6127   1.5845
 P26  H2A   H  HCH3   0   0.228  -4.8753  -0.5656   2.8953
 P26  H2B   H  HCH3   0   0.227  -3.5591   0.6090   2.8313
 P26  H1    H  HCH3   0   0.226  -1.9085  -1.2726   3.0120
 P26  H1A   H  HCH3   0   0.231  -3.1893  -2.4802   2.9990
 P26  H1B   H  HCH3   0   0.228  -1.8835  -2.5691   1.8141
 P26  H11   H  HCR6   0   0.249  -0.6822   1.4799  -2.4898
 P26  H12   H  HCR6   0   0.241  -2.6922   0.1565  -2.9443
 P26  H6    H  HCH3   0   0.227  -5.4069   0.1336  -2.1434
 P26  H6A   H  HCH3   0   0.228  -6.3729  -0.9587  -1.1527
 P26  H6B   H  HCH3   0   0.232  -5.5571   0.4187  -0.4117
 P26  H5    H  HCH3   0   0.228  -3.2809  -2.9343  -1.9243
 P26  H5A   H  HCH3   0   0.230  -5.0443  -2.9527  -1.9879
 P26  H5B   H  HCH3   0   0.225  -4.1406  -1.8555  -3.0278
 P26  H3    H  HCH2   0   0.238  -3.7890  -2.8881   0.3952
 P26  H3A   H  HCH2   0   0.233  -5.2461  -2.0297   0.8583

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
 P26  O2   C22   deloc     1.246  0.020  1.246
 P26  C22  O1    deloc     1.246  0.020  1.246
 P26  C22  C19   single    1.523  0.020  1.523
 P26  C19  C18   aromatic  1.392  0.020  1.392
 P26  C19  C20   aromatic  1.393  0.020  1.393
 P26  C18  C17   aromatic  1.388  0.020  1.388
 P26  C17  C16   aromatic  1.391  0.020  1.391
 P26  C20  C21   aromatic  1.387  0.020  1.387
 P26  C21  C16   aromatic  1.392  0.020  1.392
 P26  C16  C13   single    1.527  0.020  1.527
 P26  C13  O4    single    1.399  0.020  1.399
 P26  C13  O3    single    1.399  0.020  1.399
 P26  C13  C10   single    1.511  0.020  1.511
 P26  O4   C15   single    1.419  0.020  1.419
 P26  C15  C14   single    1.539  0.020  1.539
 P26  C14  O3    single    1.417  0.020  1.417
 P26  C10  C9    aromatic  1.393  0.020  1.393
 P26  C10  C11   aromatic  1.392  0.020  1.392
 P26  C9   C8    aromatic  1.385  0.020  1.385
 P26  C8   C01   single    1.512  0.020  1.512
 P26  C8   C7    aromatic  1.389  0.020  1.389
 P26  C01  C2    single    1.533  0.020  1.533
 P26  C01  C1    single    1.528  0.020  1.528
 P26  C01  C3    single    1.547  0.020  1.547
 P26  C11  C12   aromatic  1.390  0.020  1.390
 P26  C12  C7    aromatic  1.386  0.020  1.386
 P26  C7   C02   single    1.511  0.020  1.511
 P26  C02  C6    single    1.533  0.020  1.533
 P26  C02  C5    single    1.528  0.020  1.528
 P26  C02  C3    single    1.548  0.020  1.548
 P26  C18  H18   single    0.930  0.020  1.080
 P26  C17  H17   single    0.930  0.020  1.080
 P26  C20  H20   single    0.930  0.020  1.080
 P26  C21  H21   single    0.930  0.020  1.080
 P26  C15  H15   single    0.970  0.020  1.090
 P26  C15  H15A  single    0.970  0.020  1.090
 P26  C14  H14   single    0.970  0.020  1.090
 P26  C14  H14A  single    0.970  0.020  1.090
 P26  C9   H9    single    0.930  0.020  1.080
 P26  C2   H2    single    0.970  0.020  1.090
 P26  C2   H2A   single    0.970  0.020  1.090
 P26  C2   H2B   single    0.970  0.020  1.090
 P26  C1   H1    single    0.970  0.020  1.090
 P26  C1   H1A   single    0.970  0.020  1.090
 P26  C1   H1B   single    0.970  0.020  1.090
 P26  C11  H11   single    0.930  0.020  1.080
 P26  C12  H12   single    0.930  0.020  1.080
 P26  C6   H6    single    0.970  0.020  1.090
 P26  C6   H6A   single    0.970  0.020  1.090
 P26  C6   H6B   single    0.970  0.020  1.090
 P26  C5   H5    single    0.970  0.020  1.090
 P26  C5   H5A   single    0.970  0.020  1.090
 P26  C5   H5B   single    0.970  0.020  1.090
 P26  C3   H3    single    0.970  0.020  1.090
 P26  C3   H3A   single    0.970  0.020  1.090

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
 P26  C19   C22  O1   116.59  3.000
 P26  C19   C22  O2   116.63  3.000
 P26  O1    C22  O2   126.78  3.000
 P26  C20   C19  C18  118.02  3.000
 P26  C20   C19  C22  120.95  3.000
 P26  C18   C19  C22  121.04  3.000
 P26  H18   C18  C17  119.42  3.000
 P26  H18   C18  C19  119.44  3.000
 P26  C17   C18  C19  121.13  3.000
 P26  H17   C17  C16  120.26  3.000
 P26  H17   C17  C18  119.23  3.000
 P26  C16   C17  C18  120.51  3.000
 P26  H20   C20  C21  119.46  3.000
 P26  H20   C20  C19  119.41  3.000
 P26  C21   C20  C19  121.13  3.000
 P26  H21   C21  C16  120.15  3.000
 P26  H21   C21  C20  119.32  3.000
 P26  C16   C21  C20  120.53  3.000
 P26  C13   C16  C21  120.31  3.000
 P26  C13   C16  C17  120.96  3.000
 P26  C21   C16  C17  118.68  3.000
 P26  C10   C13  O3   109.69  3.000
 P26  C10   C13  O4   110.33  3.000
 P26  O3    C13  O4   104.84  3.000
 P26  C10   C13  C16  109.79  3.000
 P26  O3    C13  C16  111.32  3.000
 P26  O4    C13  C16  110.77  3.000
 P26  C15   O4   C13  106.81  3.000
 P26  H15A  C15  H15  108.60  3.000
 P26  H15A  C15  C14  112.95  3.000
 P26  H15   C15  C14  111.47  3.000
 P26  H15A  C15  O4   108.35  3.000
 P26  H15   C15  O4   111.45  3.000
 P26  C14   C15  O4   103.96  3.000
 P26  H14A  C14  H14  108.57  3.000
 P26  H14A  C14  O3   108.61  3.000
 P26  H14   C14  O3   111.32  3.000
 P26  H14A  C14  C15  113.27  3.000
 P26  H14   C14  C15  111.42  3.000
 P26  O3    C14  C15  103.58  3.000
 P26  C14   O3   C13  105.77  3.000
 P26  C11   C10  C9   119.61  3.000
 P26  C11   C10  C13  120.79  3.000
 P26  C9    C10  C13  119.52  3.000
 P26  H9    C9   C8   119.99  3.000
 P26  H9    C9   C10  120.36  3.000
 P26  C8    C9   C10  119.64  3.000
 P26  C7    C8   C01  111.70  3.000
 P26  C7    C8   C9   120.66  3.000
 P26  C01   C8   C9   127.63  3.000
 P26  C3    C01  C1   111.45  3.000
 P26  C3    C01  C2   112.08  3.000
 P26  C1    C01  C2   109.08  3.000
 P26  C3    C01  C8   101.75  3.000
 P26  C1    C01  C8   112.35  3.000
 P26  C2    C01  C8   110.01  3.000
 P26  H2B   C2   H2A  107.83  3.000
 P26  H2B   C2   H2   107.62  3.000
 P26  H2A   C2   H2   107.86  3.000
 P26  H2B   C2   C01  110.84  3.000
 P26  H2A   C2   C01  110.61  3.000
 P26  H2    C2   C01  111.91  3.000
 P26  H1B   C1   H1A  107.94  3.000
 P26  H1B   C1   H1   107.90  3.000
 P26  H1A   C1   H1   107.42  3.000
 P26  H1B   C1   C01  111.38  3.000
 P26  H1A   C1   C01  110.50  3.000
 P26  H1    C1   C01  111.53  3.000
 P26  H11   C11  C12  119.09  3.000
 P26  H11   C11  C10  120.38  3.000
 P26  C12   C11  C10  120.53  3.000
 P26  H12   C12  C7   120.94  3.000
 P26  H12   C12  C11  119.44  3.000
 P26  C7    C12  C11  119.62  3.000
 P26  C02   C7   C12  128.30  3.000
 P26  C02   C7   C8   111.76  3.000
 P26  C12   C7   C8   119.93  3.000
 P26  C3    C02  C5   111.20  3.000
 P26  C3    C02  C6   112.20  3.000
 P26  C5    C02  C6   109.03  3.000
 P26  C3    C02  C7   101.75  3.000
 P26  C5    C02  C7   112.40  3.000
 P26  C6    C02  C7   110.16  3.000
 P26  H6B   C6   H6A  107.82  3.000
 P26  H6B   C6   H6   107.60  3.000
 P26  H6A   C6   H6   107.60  3.000
 P26  H6B   C6   C02  112.17  3.000
 P26  H6A   C6   C02  110.54  3.000
 P26  H6    C6   C02  110.91  3.000
 P26  H5B   C5   H5A  107.52  3.000
 P26  H5B   C5   H5   108.04  3.000
 P26  H5A   C5   H5   107.88  3.000
 P26  H5B   C5   C02  111.61  3.000
 P26  H5A   C5   C02  110.36  3.000
 P26  H5    C5   C02  111.28  3.000
 P26  H3A   C3   H3   106.60  3.000
 P26  H3A   C3   C02  112.20  3.000
 P26  H3    C3   C02  108.55  3.000
 P26  H3A   C3   C01  112.26  3.000
 P26  H3    C3   C01  108.86  3.000
 P26  C02   C3   C01  108.26  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
 P26  CONST_01  C16  C17  C18  C19     0.00   0.0  0
 P26  CONST_02  C16  C21  C20  C19     0.00   0.0  0
 P26  CONST_03  C21  C20  C19  C18     0.00   0.0  0
 P26  CONST_04  C21  C16  C17  C18     0.00   0.0  0
 P26  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 P26  CONST_06  C20  C21  C16  C17     0.00   0.0  0
 P26  CONST_07  C7   C8   C9   C10     0.00   0.0  0
 P26  CONST_08  C7   C12  C11  C10     0.00   0.0  0
 P26  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 P26  CONST_10  C12  C7   C8   C9      0.00   0.0  0
 P26  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 P26  CONST_12  C11  C12  C7   C8      0.00   0.0  0
 P26  CONST_13  C13  C16  C17  C18   180.00   0.0  0
 P26  CONST_14  C13  C16  C21  C20   180.00   0.0  0
 P26  CONST_15  C8   C9   C10  C13   180.00   0.0  0
 P26  CONST_16  C12  C11  C10  C13   180.00   0.0  0
 P26  CONST_17  C17  C18  C19  C22   180.00   0.0  0
 P26  CONST_18  C21  C20  C19  C22   180.00   0.0  0
 P26  CONST_19  H17  C17  C18  C19   180.00   0.0  0
 P26  CONST_20  H21  C21  C20  C19   180.00   0.0  0
 P26  CONST_21  H20  C20  C19  C18   180.00   0.0  0
 P26  CONST_22  H18  C18  C19  C20   180.00   0.0  0
 P26  CONST_23  H9   C9   C10  C13     0.00   0.0  0
 P26  CONST_24  H11  C11  C10  C13     0.00   0.0  0
 P26  CONST_25  H12  C12  C11  C10   180.00   0.0  0
 P26  Var_01    O4   C13  C16  C17   146.17  30.0  2
 P26  Var_02    C9   C10  C13  C16    80.75  30.0  2
 P26  Var_03    C14  C15  O4   C13   -18.30  30.0  1
 P26  Var_04    C15  C14  O3   C13    26.93  30.0  1
 P26  Var_05    O3   C14  C15  O4     -5.27  30.0  1
 P26  Var_06    C3   C01  C8   C9   -167.74  30.0  1
 P26  Var_07    C02  C3   C01  C8    -21.11  30.0  1
 P26  Var_08    C3   C02  C7   C8    -13.00  30.0  1
 P26  Var_09    C7   C02  C3   C01    21.04  30.0  1
 P26  Var_10    C18  C19  C22  O2     -2.28  30.0  2
 P26  Var_11    H2   C2   C01  C8     55.91  30.0  3
 P26  Var_12    H1   C1   C01  C8     65.82  30.0  3
 P26  Var_13    H6   C6   C02  C7     64.01  30.0  3
 P26  Var_14    H5   C5   C02  C7     55.40  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
 P26  plan-1  C22  0.020
 P26  plan-1  C19  0.020
 P26  plan-1  C18  0.020
 P26  plan-1  C17  0.020
 P26  plan-1  C20  0.020
 P26  plan-1  C21  0.020
 P26  plan-1  C16  0.020
 P26  plan-1  C13  0.020
 P26  plan-1  H18  0.020
 P26  plan-1  H17  0.020
 P26  plan-1  H20  0.020
 P26  plan-1  H21  0.020
 P26  plan-2  C13  0.020
 P26  plan-2  C10  0.020
 P26  plan-2  C9   0.020
 P26  plan-2  C8   0.020
 P26  plan-2  C01  0.020
 P26  plan-2  C11  0.020
 P26  plan-2  C12  0.020
 P26  plan-2  C7   0.020
 P26  plan-2  C02  0.020
 P26  plan-2  H9   0.020
 P26  plan-2  H11  0.020
 P26  plan-2  H12  0.020
 P26  plan-3  O2   0.020
 P26  plan-3  C22  0.020
 P26  plan-3  O1   0.020
 P26  plan-3  C19  0.020

