# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:00:46 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-(hydroxymethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc2c(C)c3OC(=O)C=C(C)c3cc2c1CO
#
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
 PSO  PSO  3-(hydroxymethyl)-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one  ligand  33  19  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PSO
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
 PSO  O1    O  O     0  -0.464   1.0617  -0.1469  -2.5706
 PSO  C2    C  CR6   0   0.549   0.2722  -0.1458  -3.6722
 PSO  C3    C  CR16  0  -0.555  -1.1476  -0.0236  -3.4513
 PSO  C4    C  CR6   0   0.264  -1.6772   0.0860  -2.2145
 PSO  C5    C  CR16  0  -0.475  -1.2620   0.1820   0.2455
 PSO  C6    C  CR56  0   0.117  -0.3404   0.1675   1.2756
 PSO  C7    C  CR56  0   0.353   1.0212   0.0437   0.9771
 PSO  C8    C  CR6   0  -0.101   1.5467  -0.0619  -0.2973
 PSO  C9    C  CR66  0   0.330   0.5855  -0.0396  -1.3051
 PSO  C10   C  CR66  0  -0.033  -0.7953   0.0823  -1.0667
 PSO  C4'   C  CR5   0  -0.046  -0.4162   0.2521   2.7125
 PSO  C5'   C  CR5   0   0.325   0.8568   0.1638   3.1573
 PSO  O6'   O  O     0  -0.463   1.7391   0.0439   2.1169
 PSO  O11   O  OC    0  -0.443   0.8192  -0.2473  -4.7442
 PSO  C12   C  CH3   0  -0.749  -3.1506   0.2099  -2.0172
 PSO  C13   C  CH2   0  -0.264  -1.6644   0.4156   3.5028
 PSO  O14   O  OH1   0  -0.666  -2.5297  -0.6588   3.2000
 PSO  C15   C  CH3   0  -0.756   1.4520   0.1777   4.5108
 PSO  C16   C  CH3   0  -0.715   3.0100  -0.1992  -0.5835
 PSO  H3    H  HCR6  0   0.280  -1.7767  -0.0238  -4.3311
 PSO  H5    H  HCR6  0   0.266  -2.3209   0.2640   0.4478
 PSO  H121  H  HCH3  0   0.270  -3.6778   0.1888  -2.9681
 PSO  H122  H  HCH3  0   0.264  -3.5311  -0.6038  -1.3975
 PSO  H123  H  HCH3  0   0.265  -3.3993   1.1438  -1.5103
 PSO  H131  H  HCH2  0   0.213  -1.4278   0.4592   4.5729
 PSO  H132  H  HCH2  0   0.217  -2.1255   1.3769   3.2452
 PSO  H14   H  HOH1  0   0.458  -3.3987  -0.4450   3.5523
 PSO  H151  H  HCH3  0   0.265   2.1204   1.0306   4.6426
 PSO  H152  H  HCH3  0   0.260   0.6740   0.2403   5.2681
 PSO  H153  H  HCH3  0   0.264   2.0324  -0.7280   4.6945
 PSO  H161  H  HCH3  0   0.259   3.2410  -1.1855  -0.9885
 PSO  H162  H  HCH3  0   0.256   3.3440   0.5382  -1.3129
 PSO  H163  H  HCH3  0   0.255   3.6043  -0.0661   0.3172

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
 PSO  O1   C2    aromatic  1.355  0.020  1.355
 PSO  O1   C9    aromatic  1.356  0.020  1.356
 PSO  C2   C3    aromatic  1.442  0.020  1.442
 PSO  C2   O11   double    1.208  0.020  1.208
 PSO  C3   C4    aromatic  1.350  0.020  1.350
 PSO  C3   H3    single    0.930  0.020  1.080
 PSO  C4   C10   aromatic  1.448  0.020  1.448
 PSO  C4   C12   single    1.492  0.020  1.492
 PSO  C5   C6    aromatic  1.382  0.020  1.382
 PSO  C5   C10   aromatic  1.396  0.020  1.396
 PSO  C5   H5    single    0.930  0.020  1.080
 PSO  C6   C7    aromatic  1.399  0.020  1.399
 PSO  C6   C4'   aromatic  1.441  0.020  1.441
 PSO  C7   C8    aromatic  1.383  0.020  1.383
 PSO  C7   O6'   aromatic  1.347  0.020  1.347
 PSO  C8   C9    aromatic  1.393  0.020  1.393
 PSO  C8   C16   single    1.497  0.020  1.497
 PSO  C9   C10   aromatic  1.406  0.020  1.406
 PSO  C4'  C5'   aromatic  1.351  0.020  1.351
 PSO  C4'  C13   single    1.486  0.020  1.486
 PSO  C5'  O6'   aromatic  1.369  0.020  1.369
 PSO  C5'  C15   single    1.479  0.020  1.479
 PSO  C12  H121  single    0.970  0.020  1.090
 PSO  C12  H122  single    0.970  0.020  1.090
 PSO  C12  H123  single    0.970  0.020  1.090
 PSO  C13  O14   single    1.412  0.020  1.412
 PSO  C13  H131  single    0.970  0.020  1.090
 PSO  C13  H132  single    0.970  0.020  1.090
 PSO  O14  H14   single    0.850  0.020  0.980
 PSO  C15  H151  single    0.970  0.020  1.090
 PSO  C15  H152  single    0.970  0.020  1.090
 PSO  C15  H153  single    0.970  0.020  1.090
 PSO  C16  H161  single    0.970  0.020  1.090
 PSO  C16  H162  single    0.970  0.020  1.090
 PSO  C16  H163  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
 PSO  C9    O1   C2    123.62  3.000
 PSO  O11   C2   C3    126.08  3.000
 PSO  O11   C2   O1    117.23  3.000
 PSO  C3    C2   O1    116.69  3.000
 PSO  H3    C3   C4    121.14  3.000
 PSO  H3    C3   C2    116.62  3.000
 PSO  C4    C3   C2    122.24  3.000
 PSO  C12   C4   C10   119.81  3.000
 PSO  C12   C4   C3    121.03  3.000
 PSO  C10   C4   C3    119.16  3.000
 PSO  H5    C5   C10   120.57  3.000
 PSO  H5    C5   C6    120.96  3.000
 PSO  C10   C5   C6    118.47  3.000
 PSO  C4'   C6   C7    105.60  3.000
 PSO  C4'   C6   C5    135.01  3.000
 PSO  C7    C6   C5    119.39  3.000
 PSO  O6'   C7   C8    125.27  3.000
 PSO  O6'   C7   C6    109.76  3.000
 PSO  C8    C7   C6    124.97  3.000
 PSO  C16   C8   C9    122.52  3.000
 PSO  C16   C8   C7    123.69  3.000
 PSO  C9    C8   C7    113.79  3.000
 PSO  C10   C9   C8    123.79  3.000
 PSO  C10   C9   O1    120.65  3.000
 PSO  C8    C9   O1    115.56  3.000
 PSO  C9    C10  C5    119.58  3.000
 PSO  C9    C10  C4    117.64  3.000
 PSO  C5    C10  C4    122.78  3.000
 PSO  C13   C4'  C5'   128.55  3.000
 PSO  C13   C4'  C6    125.50  3.000
 PSO  C5'   C4'  C6    105.95  3.000
 PSO  C15   C5'  O6'   115.91  3.000
 PSO  C15   C5'  C4'   132.83  3.000
 PSO  O6'   C5'  C4'   111.26  3.000
 PSO  C5'   O6'  C7    107.43  3.000
 PSO  H123  C12  H122  107.15  3.000
 PSO  H123  C12  H121  108.20  3.000
 PSO  H122  C12  H121  108.24  3.000
 PSO  H123  C12  C4    110.95  3.000
 PSO  H122  C12  C4    110.95  3.000
 PSO  H121  C12  C4    111.19  3.000
 PSO  H132  C13  H131  106.56  3.000
 PSO  H132  C13  O14   111.03  3.000
 PSO  H131  C13  O14   111.81  3.000
 PSO  H132  C13  C4'   108.94  3.000
 PSO  H131  C13  C4'   110.00  3.000
 PSO  O14   C13  C4'   108.47  3.000
 PSO  H14   O14  C13   107.81  3.000
 PSO  H153  C15  H152  108.12  3.000
 PSO  H153  C15  H151  107.61  3.000
 PSO  H152  C15  H151  108.00  3.000
 PSO  H153  C15  C5'   111.12  3.000
 PSO  H152  C15  C5'   110.49  3.000
 PSO  H151  C15  C5'   111.36  3.000
 PSO  H163  C16  H162  107.70  3.000
 PSO  H163  C16  H161  107.61  3.000
 PSO  H162  C16  H161  107.36  3.000
 PSO  H163  C16  C8    111.38  3.000
 PSO  H162  C16  C8    111.44  3.000
 PSO  H161  C16  C8    111.15  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
 PSO  CONST_01  C4    C3   C2   O1      0.00   0.0  0
 PSO  CONST_02  C7    C8   C9   O1    180.00   0.0  0
 PSO  CONST_03  C4    C10  C9   O1      0.00   0.0  0
 PSO  CONST_04  C5    C10  C9   O1    180.00   0.0  0
 PSO  CONST_05  C8    C9   O1   C2    180.00   0.0  0
 PSO  CONST_06  C10   C9   O1   C2      0.00   0.0  0
 PSO  CONST_07  C10   C4   C3   C2      0.00   0.0  0
 PSO  CONST_08  C9    O1   C2   C3      0.00   0.0  0
 PSO  CONST_09  C5    C10  C4   C3    180.00   0.0  0
 PSO  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 PSO  CONST_11  C6    C5   C10  C4    180.00   0.0  0
 PSO  CONST_12  C8    C9   C10  C4    180.00   0.0  0
 PSO  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 PSO  CONST_14  O6'   C7   C6   C5    180.00   0.0  0
 PSO  CONST_15  C5'   C4'  C6   C5    180.00   0.0  0
 PSO  CONST_16  C8    C9   C10  C5      0.00   0.0  0
 PSO  CONST_17  C9    C10  C5   C6      0.00   0.0  0
 PSO  CONST_18  C9    C8   C7   C6      0.00   0.0  0
 PSO  CONST_19  C5'   O6'  C7   C6      0.00   0.0  0
 PSO  CONST_20  O6'   C5'  C4'  C6      0.00   0.0  0
 PSO  CONST_21  C10   C5   C6   C7      0.00   0.0  0
 PSO  CONST_22  C5'   C4'  C6   C7      0.00   0.0  0
 PSO  CONST_23  C10   C9   C8   C7      0.00   0.0  0
 PSO  CONST_24  C4'   C5'  O6'  C7      0.00   0.0  0
 PSO  CONST_25  C4'   C6   C7   C8    180.00   0.0  0
 PSO  CONST_26  C5'   O6'  C7   C8    180.00   0.0  0
 PSO  CONST_27  O6'   C7   C8   C9    180.00   0.0  0
 PSO  CONST_28  C4'   C6   C5   C10   180.00   0.0  0
 PSO  CONST_29  O6'   C7   C6   C4'     0.00   0.0  0
 PSO  CONST_30  C16   C8   C9   O1      0.00   0.0  0
 PSO  CONST_31  C12   C4   C3   C2    180.00   0.0  0
 PSO  CONST_32  O11   C2   C3   C4    180.00   0.0  0
 PSO  CONST_33  C13   C4'  C6   C5      0.00   0.0  0
 PSO  CONST_34  C12   C4   C10  C5      0.00   0.0  0
 PSO  CONST_35  C16   C8   C7   C6    180.00   0.0  0
 PSO  CONST_36  C15   C5'  C4'  C6    180.00   0.0  0
 PSO  CONST_37  C13   C4'  C6   C7    180.00   0.0  0
 PSO  CONST_38  C15   C5'  O6'  C7    180.00   0.0  0
 PSO  CONST_39  O11   C2   O1   C9    180.00   0.0  0
 PSO  CONST_40  C12   C4   C10  C9    180.00   0.0  0
 PSO  CONST_41  C16   C8   C9   C10   180.00   0.0  0
 PSO  CONST_42  C16   C8   C7   O6'     0.00   0.0  0
 PSO  CONST_43  C13   C4'  C5'  O6'   180.00   0.0  0
 PSO  CONST_44  H3    C3   C2   O1    180.00   0.0  0
 PSO  CONST_45  H5    C5   C10  C4      0.00   0.0  0
 PSO  Var_01    O14   C13  C4'  C6     57.92  30.0  2
 PSO  Var_02    H121  C12  C4   C3      0.47  30.0  2
 PSO  Var_03    H161  C16  C8   C7    112.07  30.0  2
 PSO  Var_04    H151  C15  C5'  C4'  -117.74  30.0  2

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
 PSO  plan-1  O1   0.020
 PSO  plan-1  C2   0.020
 PSO  plan-1  C3   0.020
 PSO  plan-1  O11  0.020
 PSO  plan-2  O1   0.020
 PSO  plan-2  C4   0.020
 PSO  plan-2  C5   0.020
 PSO  plan-2  C6   0.020
 PSO  plan-2  C7   0.020
 PSO  plan-2  C8   0.020
 PSO  plan-2  C9   0.020
 PSO  plan-2  C10  0.020
 PSO  plan-2  C4'  0.020
 PSO  plan-2  C5'  0.020
 PSO  plan-2  O6'  0.020
 PSO  plan-2  C13  0.020
 PSO  plan-2  C15  0.020
 PSO  plan-2  C16  0.020
 PSO  plan-2  H5   0.020

