# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:21:59 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)c2cc(C)cc3C(=C[C@H](Oc23)C4CCOCC4)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
 2SR  2SR  (2R)-8-(3,4-dimethoxyphenyl)-6-methyl-2-(tetrahydro-2H-pyran-4-yl)-2H-chromen-4-ol  ligand  54  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2SR
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
 2SR  C01  C  CH2   0  -0.450  -3.1540  -2.8692   0.0141
 2SR  C02  C  CH1   0  -0.269  -2.0709  -1.7924   0.0462
 2SR  C03  C  CH2   0  -0.442  -0.7001  -2.4557  -0.0836
 2SR  C04  C  CH2   0  -0.181  -0.6707  -3.3876  -1.2843
 2SR  O05  O  O2    0  -0.485  -1.6923  -4.3597  -1.2333
 2SR  C06  C  CH2   0  -0.176  -2.9751  -3.7745  -1.1935
 2SR  C07  C  CR16  0  -0.022  -2.1918  -0.9474   1.3184
 2SR  C08  C  CR6   0   0.359  -3.6150   1.0019   0.9315
 2SR  C09  C  CR66  0  -0.031  -2.4419   1.6483   0.3435
 2SR  C10  C  CR66  0   0.292  -1.1967   1.0728   0.6194
 2SR  O11  O  O     0  -0.479  -1.1110  -0.0187   1.4065
 2SR  C12  C  CR16  0  -0.401  -3.5059  -0.2325   1.4321
 2SR  O13  O  OH1   0  -0.623  -4.7330   1.7521   0.9194
 2SR  C14  C  CR16  0  -0.367  -2.5112   2.7896  -0.4488
 2SR  C15  C  CR6   0   0.111  -1.3626   3.3682  -0.9756
 2SR  C16  C  CR16  0  -0.359  -0.1382   2.7745  -0.6870
 2SR  C17  C  CR6   0  -0.033  -0.0260   1.6317   0.1050
 2SR  C18  C  CH3   0  -0.723  -1.4390   4.6176  -1.8056
 2SR  C19  C  CR6   0   0.104   1.2973   1.0182   0.3457
 2SR  C20  C  CR16  0  -0.437   2.1334   0.7546  -0.7471
 2SR  C21  C  CR6   0   0.327   3.3856   0.1913  -0.5741
 2SR  C22  C  CR6   0   0.298   3.8352  -0.1204   0.7250
 2SR  C23  C  CR16  0  -0.375   3.0103   0.1471   1.8047
 2SR  C24  C  CR16  0  -0.304   1.7494   0.7074   1.6167
 2SR  O25  O  O2    0  -0.466   4.2417  -0.1033  -1.5715
 2SR  O26  O  O2    0  -0.464   5.0628  -0.6675   0.8029
 2SR  C27  C  CH3   0  -0.438   3.8493   0.1898  -2.8963
 2SR  C28  C  CH3   0  -0.436   5.5531  -1.0212   2.0799
 2SR  H1   H  HCH2  0   0.223  -3.1065  -3.4684   0.9306
 2SR  H2   H  HCH2  0   0.243  -4.1502  -2.4219  -0.0236
 2SR  H3   H  HCH1  0   0.228  -2.2196  -1.1323  -0.8198
 2SR  H4   H  HCH2  0   0.249   0.0910  -1.7106  -0.1962
 2SR  H5   H  HCH2  0   0.219  -0.4756  -3.0239   0.8260
 2SR  H6   H  HCH2  0   0.193  -0.7551  -2.7948  -2.2084
 2SR  H7   H  HCH2  0   0.234   0.2778  -3.9261  -1.3298
 2SR  H8   H  HCH2  0   0.235  -3.6979  -4.5919  -1.1713
 2SR  H9   H  HCH2  0   0.194  -3.1602  -3.1976  -2.1123
 2SR  H10  H  HCR6  0   0.248  -2.0594  -1.6053   2.1818
 2SR  H11  H  HCR6  0   0.270  -4.3447  -0.7460   1.8863
 2SR  H12  H  HOH1  0   0.475  -5.4734   1.2475   1.2760
 2SR  H13  H  HCR6  0   0.251  -3.4755   3.2332  -0.6630
 2SR  H14  H  HCR6  0   0.247   0.7675   3.2132  -1.0907
 2SR  H15  H  HCH3  0   0.246  -1.3376   5.5107  -1.1854
 2SR  H16  H  HCH3  0   0.242  -0.6478   4.6523  -2.5543
 2SR  H17  H  HCH3  0   0.243  -2.3947   4.6922  -2.3242
 2SR  H18  H  HCR6  0   0.277   1.7745   0.9869  -1.7412
 2SR  H19  H  HCR6  0   0.280   3.3320  -0.0749   2.8130
 2SR  H20  H  HCR6  0   0.244   1.1374   0.9106   2.4847
 2SR  H21  H  HCH3  0   0.227   2.9544  -0.3653  -3.1911
 2SR  H22  H  HCH3  0   0.227   3.6640   1.2574  -3.0425
 2SR  H23  H  HCH3  0   0.260   4.6740  -0.1135  -3.5369
 2SR  H24  H  HCH3  0   0.259   6.5335  -1.4643   1.9227
 2SR  H25  H  HCH3  0   0.227   5.6619  -0.1505   2.7324
 2SR  H26  H  HCH3  0   0.227   4.9108  -1.7540   2.5754

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
 2SR  C28  O26  single    1.413  0.020  1.413
 2SR  O26  C22  single    1.346  0.020  1.346
 2SR  C22  C23  aromatic  1.385  0.020  1.385
 2SR  C22  C21  aromatic  1.410  0.020  1.410
 2SR  O25  C27  single    1.412  0.020  1.412
 2SR  O25  C21  single    1.347  0.020  1.347
 2SR  C23  C24  aromatic  1.393  0.020  1.393
 2SR  C21  C20  aromatic  1.384  0.020  1.384
 2SR  O05  C04  single    1.411  0.020  1.411
 2SR  O05  C06  single    1.411  0.020  1.411
 2SR  C24  C19  aromatic  1.384  0.020  1.384
 2SR  C20  C19  aromatic  1.401  0.020  1.401
 2SR  C04  C03  single    1.520  0.020  1.520
 2SR  C19  C17  single    1.478  0.020  1.478
 2SR  C06  C01  single    1.520  0.020  1.520
 2SR  C03  C02  single    1.528  0.020  1.528
 2SR  C01  C02  single    1.528  0.020  1.528
 2SR  O11  C10  single    1.348  0.020  1.348
 2SR  O11  C07  single    1.428  0.020  1.428
 2SR  C17  C16  aromatic  1.395  0.020  1.395
 2SR  C17  C10  aromatic  1.396  0.020  1.396
 2SR  C02  C07  single    1.532  0.020  1.532
 2SR  C16  C15  aromatic  1.391  0.020  1.391
 2SR  C10  C09  aromatic  1.399  0.020  1.399
 2SR  C07  C12  single    1.500  0.020  1.500
 2SR  C15  C18  single    1.502  0.020  1.502
 2SR  C15  C14  aromatic  1.390  0.020  1.390
 2SR  C09  C14  aromatic  1.391  0.020  1.391
 2SR  C09  C08  single    1.463  0.020  1.463
 2SR  C12  C08  double    1.337  0.020  1.337
 2SR  C08  O13  single    1.346  0.020  1.346
 2SR  C01  H1   single    0.970  0.020  1.090
 2SR  C01  H2   single    0.970  0.020  1.090
 2SR  C02  H3   single    0.970  0.020  1.090
 2SR  C03  H4   single    0.970  0.020  1.090
 2SR  C03  H5   single    0.970  0.020  1.090
 2SR  C04  H6   single    0.970  0.020  1.090
 2SR  C04  H7   single    0.970  0.020  1.090
 2SR  C06  H8   single    0.970  0.020  1.090
 2SR  C06  H9   single    0.970  0.020  1.090
 2SR  C07  H10  single    0.970  0.020  1.090
 2SR  C12  H11  single    0.930  0.020  1.080
 2SR  O13  H12  single    0.850  0.020  0.980
 2SR  C14  H13  single    0.930  0.020  1.080
 2SR  C16  H14  single    0.930  0.020  1.080
 2SR  C18  H15  single    0.970  0.020  1.090
 2SR  C18  H16  single    0.970  0.020  1.090
 2SR  C18  H17  single    0.970  0.020  1.090
 2SR  C20  H18  single    0.930  0.020  1.080
 2SR  C23  H19  single    0.930  0.020  1.080
 2SR  C24  H20  single    0.930  0.020  1.080
 2SR  C27  H21  single    0.970  0.020  1.090
 2SR  C27  H22  single    0.970  0.020  1.090
 2SR  C27  H23  single    0.970  0.020  1.090
 2SR  C28  H24  single    0.970  0.020  1.090
 2SR  C28  H25  single    0.970  0.020  1.090
 2SR  C28  H26  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
 2SR  H2   C01  H1   106.99  3.000
 2SR  H2   C01  C06  108.89  3.000
 2SR  H1   C01  C06  109.49  3.000
 2SR  H2   C01  C02  111.01  3.000
 2SR  H1   C01  C02  109.70  3.000
 2SR  C06  C01  C02  110.68  3.000
 2SR  H3   C02  C07  108.21  3.000
 2SR  H3   C02  C03  108.37  3.000
 2SR  C07  C02  C03  112.37  3.000
 2SR  H3   C02  C01  108.11  3.000
 2SR  C07  C02  C01  110.50  3.000
 2SR  C03  C02  C01  109.16  3.000
 2SR  H5   C03  H4   106.91  3.000
 2SR  H5   C03  C04  109.50  3.000
 2SR  H4   C03  C04  108.82  3.000
 2SR  H5   C03  C02  109.78  3.000
 2SR  H4   C03  C02  111.24  3.000
 2SR  C04  C03  C02  110.52  3.000
 2SR  H7   C04  H6   107.29  3.000
 2SR  H7   C04  O05  106.90  3.000
 2SR  H6   C04  O05  110.23  3.000
 2SR  H7   C04  C03  110.62  3.000
 2SR  H6   C04  C03  109.35  3.000
 2SR  O05  C04  C03  112.32  3.000
 2SR  C06  O05  C04  111.94  3.000
 2SR  H9   C06  H8   107.35  3.000
 2SR  H9   C06  O05  110.29  3.000
 2SR  H8   C06  O05  106.99  3.000
 2SR  H9   C06  C01  109.35  3.000
 2SR  H8   C06  C01  110.61  3.000
 2SR  O05  C06  C01  112.12  3.000
 2SR  H10  C07  C12  109.45  3.000
 2SR  H10  C07  O11  104.54  3.000
 2SR  C12  C07  O11  110.40  3.000
 2SR  H10  C07  C02  108.31  3.000
 2SR  C12  C07  C02  113.26  3.000
 2SR  O11  C07  C02  110.50  3.000
 2SR  O13  C08  C12  125.86  3.000
 2SR  O13  C08  C09  114.59  3.000
 2SR  C12  C08  C09  119.55  3.000
 2SR  C14  C09  C10  119.61  3.000
 2SR  C14  C09  C08  123.47  3.000
 2SR  C10  C09  C08  116.91  3.000
 2SR  C17  C10  O11  119.08  3.000
 2SR  C17  C10  C09  120.61  3.000
 2SR  O11  C10  C09  120.31  3.000
 2SR  C10  O11  C07  116.25  3.000
 2SR  H11  C12  C08  122.11  3.000
 2SR  H11  C12  C07  118.96  3.000
 2SR  C08  C12  C07  118.89  3.000
 2SR  H12  O13  C08  110.04  3.000
 2SR  H13  C14  C15  119.37  3.000
 2SR  H13  C14  C09  119.55  3.000
 2SR  C15  C14  C09  121.08  3.000
 2SR  C18  C15  C16  120.97  3.000
 2SR  C18  C15  C14  120.91  3.000
 2SR  C16  C15  C14  118.11  3.000
 2SR  H14  C16  C17  118.40  3.000
 2SR  H14  C16  C15  119.03  3.000
 2SR  C17  C16  C15  122.57  3.000
 2SR  C19  C17  C16  120.29  3.000
 2SR  C16  C17  C10  118.03  3.000
 2SR  C19  C17  C10  121.65  3.000
 2SR  H17  C18  H16  107.91  3.000
 2SR  H17  C18  H15  107.20  3.000
 2SR  H16  C18  H15  107.26  3.000
 2SR  H17  C18  C15  111.38  3.000
 2SR  H16  C18  C15  111.66  3.000
 2SR  H15  C18  C15  111.21  3.000
 2SR  C24  C19  C20  118.62  3.000
 2SR  C20  C19  C17  119.03  3.000
 2SR  C24  C19  C17  122.34  3.000
 2SR  H18  C20  C21  120.15  3.000
 2SR  H18  C20  C19  118.57  3.000
 2SR  C21  C20  C19  121.27  3.000
 2SR  O25  C21  C22  115.55  3.000
 2SR  O25  C21  C20  124.86  3.000
 2SR  C22  C21  C20  119.59  3.000
 2SR  O26  C22  C23  125.21  3.000
 2SR  C23  C22  C21  119.07  3.000
 2SR  O26  C22  C21  115.72  3.000
 2SR  H19  C23  C24  118.55  3.000
 2SR  H19  C23  C22  120.67  3.000
 2SR  C24  C23  C22  120.78  3.000
 2SR  H20  C24  C23  118.66  3.000
 2SR  H20  C24  C19  120.67  3.000
 2SR  C23  C24  C19  120.66  3.000
 2SR  C27  O25  C21  118.20  3.000
 2SR  C28  O26  C22  118.06  3.000
 2SR  H23  C27  H22  108.79  3.000
 2SR  H23  C27  H21  108.68  3.000
 2SR  H22  C27  H21  108.72  3.000
 2SR  H23  C27  O25  106.50  3.000
 2SR  H22  C27  O25  112.04  3.000
 2SR  H21  C27  O25  112.02  3.000
 2SR  H26  C28  H25  108.77  3.000
 2SR  H26  C28  H24  108.79  3.000
 2SR  H25  C28  H24  108.73  3.000
 2SR  H26  C28  O26  111.93  3.000
 2SR  H25  C28  O26  112.00  3.000
 2SR  H24  C28  O26  106.51  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
 2SR  CONST_01  C19  C17  C10  C09   180.00   0.0  0
 2SR  CONST_02  C16  C17  C10  C09     0.00   0.0  0
 2SR  CONST_03  C16  C15  C14  C09     0.00   0.0  0
 2SR  CONST_06  C15  C16  C17  C10     0.00   0.0  0
 2SR  CONST_07  C15  C14  C09  C10     0.00   0.0  0
 2SR  CONST_08  C17  C16  C15  C14     0.00   0.0  0
 2SR  CONST_09  C17  C10  C09  C14     0.00   0.0  0
 2SR  CONST_10  C19  C17  C16  C15   180.00   0.0  0
 2SR  CONST_13  C23  C24  C19  C17   180.00   0.0  0
 2SR  CONST_14  C21  C20  C19  C17   180.00   0.0  0
 2SR  CONST_15  C22  C23  C24  C19     0.00   0.0  0
 2SR  CONST_16  C22  C21  C20  C19     0.00   0.0  0
 2SR  CONST_17  C23  C22  C21  C20     0.00   0.0  0
 2SR  CONST_18  C23  C24  C19  C20     0.00   0.0  0
 2SR  CONST_19  C24  C23  C22  C21     0.00   0.0  0
 2SR  CONST_20  C24  C19  C20  C21     0.00   0.0  0
 2SR  CONST_21  C19  C17  C10  O11     0.00   0.0  0
 2SR  CONST_22  C18  C15  C14  C09   180.00   0.0  0
 2SR  CONST_23  C18  C15  C16  C17   180.00   0.0  0
 2SR  CONST_24  O25  C21  C20  C19   180.00   0.0  0
 2SR  CONST_25  O26  C22  C21  C20   180.00   0.0  0
 2SR  CONST_26  O25  C21  C22  C23   180.00   0.0  0
 2SR  CONST_27  O26  C22  C23  C24   180.00   0.0  0
 2SR  CONST_28  H13  C14  C09  C08     0.00   0.0  0
 2SR  CONST_29  H14  C16  C17  C10   180.00   0.0  0
 2SR  CONST_30  H20  C24  C19  C17     0.00   0.0  0
 2SR  CONST_31  H18  C20  C19  C17     0.00   0.0  0
 2SR  CONST_32  H19  C23  C24  C19   180.00   0.0  0
 2SR  Var_01    O05  C04  C03  C02   -55.84  30.0  1
 2SR  Var_02    O05  C06  C01  C02    56.00  30.0  1
 2SR  Var_03    C17  C10  O11  C07  -147.07  30.0  1
 2SR  Var_04    C09  C08  C12  C07    -2.81  30.0  1
 2SR  Var_05    C12  C08  C09  C10   -14.88  30.0  1
 2SR  Var_06    H15  C18  C15  C14    91.15  30.0  2
 2SR  Var_07    H21  C27  O25  C21   -61.76  30.0  3
 2SR  Var_08    H24  C28  O26  C22   178.49  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 2SR  chir_01  C02  C03  C01  C07  negativ
 2SR  chir_02  C07  O11  C12  C02  negativ

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
 2SR  plan-1  C17  0.020
 2SR  plan-1  C19  0.020
 2SR  plan-1  C20  0.020
 2SR  plan-1  C21  0.020
 2SR  plan-1  C22  0.020
 2SR  plan-1  C23  0.020
 2SR  plan-1  C24  0.020
 2SR  plan-1  O25  0.020
 2SR  plan-1  O26  0.020
 2SR  plan-1  H18  0.020
 2SR  plan-1  H19  0.020
 2SR  plan-1  H20  0.020
 2SR  plan-2  C08  0.020
 2SR  plan-2  C09  0.020
 2SR  plan-2  C10  0.020
 2SR  plan-2  O11  0.020
 2SR  plan-2  C14  0.020
 2SR  plan-2  C15  0.020
 2SR  plan-2  C16  0.020
 2SR  plan-2  C17  0.020
 2SR  plan-2  C18  0.020
 2SR  plan-2  C19  0.020
 2SR  plan-2  H13  0.020
 2SR  plan-2  H14  0.020

