# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:33:25 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(CCO)C(=O)Oc2cc(O)ccc12
#
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
 HOM  HOM  7-hydroxy-3-(2-hydroxyethyl)-4-methyl-2H-chromen-2-one  ligand  28  16  .  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_HOM
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
 HOM  CA    C  CR6   0  -0.156  -0.0810   0.3440  -1.4711
 HOM  CA2   C  CR6   0   0.532  -1.4549   0.1958  -1.0083
 HOM  CA3   C  CR66  0   0.485  -0.6715   0.0402   1.2313
 HOM  CA4   C  CR16  0  -0.526  -1.0364  -0.1613   2.5539
 HOM  CA5   C  CR6   0   0.395  -0.0445  -0.2277   3.5184
 HOM  CA6   C  CR16  0  -0.389   1.2989  -0.1011   3.1518
 HOM  CA7   C  CR16  0  -0.263   1.6368   0.0736   1.8275
 HOM  CA8   C  CR66  0  -0.081   0.6563   0.1672   0.8310
 HOM  CA9   C  CR6   0   0.106   0.9443   0.3156  -0.5810
 HOM  CB    C  CH2   0  -0.508   0.0907   0.5012  -2.9547
 HOM  CB7   C  CH2   0  -0.122   0.2985  -0.8435  -3.6378
 HOM  CB8   C  CH3   0  -0.768   2.3734   0.4923  -0.9818
 HOM  OA2   O  OC    0  -0.400  -2.4329   0.1771  -1.7160
 HOM  OA3   O  O     0  -0.454  -1.6712   0.1014   0.3255
 HOM  OA4   O  OH1   0  -0.636  -0.4025  -0.3568   4.8212
 HOM  OA1   O  OH1   0  -0.645   0.4414  -0.6218  -5.0224
 HOM  HA41  H  HCR6  0   0.237  -2.0812  -0.2672   2.8243
 HOM  HA61  H  HCR6  0   0.263   2.0705  -0.1427   3.9089
 HOM  HA71  H  HCR6  0   0.274   2.6831   0.1379   1.5612
 HOM  HB1   H  HCH2  0   0.280  -0.7921   0.9808  -3.3762
 HOM  HB2   H  HCH2  0   0.253   0.9290   1.1597  -3.1845
 HOM  HB71  H  HCH2  0   0.184   1.1898  -1.3265  -3.2140
 HOM  HB72  H  HCH2  0   0.197  -0.5534  -1.4989  -3.4181
 HOM  HB81  H  HCH3  0   0.290   2.9802  -0.3423  -0.6290
 HOM  HB82  H  HCH3  0   0.291   2.5039   0.5641  -2.0565
 HOM  HB83  H  HCH3  0   0.234   2.7804   1.3995  -0.5316
 HOM  HO41  H  HOH1  0   0.488  -0.0564  -1.1796   5.1863
 HOM  HO11  H  HOH1  0   0.440   0.5129  -1.4766  -5.4562

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
 HOM  CA   CA2   aromatic  1.457  0.020  1.457
 HOM  CA   CA9   aromatic  1.358  0.020  1.358
 HOM  CA   CB    single    1.502  0.020  1.502
 HOM  CA2  OA2   double    1.207  0.020  1.207
 HOM  CA2  OA3   aromatic  1.354  0.020  1.354
 HOM  CA3  CA4   aromatic  1.387  0.020  1.387
 HOM  CA3  CA8   aromatic  1.393  0.020  1.393
 HOM  CA3  OA3   aromatic  1.350  0.020  1.350
 HOM  CA4  CA5   aromatic  1.385  0.020  1.385
 HOM  CA4  HA41  single    0.930  0.020  1.080
 HOM  CA5  CA6   aromatic  1.398  0.020  1.398
 HOM  CA5  OA4   single    1.357  0.020  1.357
 HOM  CA6  CA7   aromatic  1.378  0.020  1.378
 HOM  CA6  HA61  single    0.930  0.020  1.080
 HOM  CA7  CA8   aromatic  1.401  0.020  1.401
 HOM  CA7  HA71  single    0.930  0.020  1.080
 HOM  CA8  CA9   aromatic  1.449  0.020  1.449
 HOM  CA9  CB8   single    1.495  0.020  1.495
 HOM  CB   CB7   single    1.523  0.020  1.523
 HOM  CB   HB1   single    0.970  0.020  1.090
 HOM  CB   HB2   single    0.970  0.020  1.090
 HOM  CB7  OA1   single    1.409  0.020  1.409
 HOM  CB7  HB71  single    0.970  0.020  1.090
 HOM  CB7  HB72  single    0.970  0.020  1.090
 HOM  CB8  HB81  single    0.970  0.020  1.090
 HOM  CB8  HB82  single    0.970  0.020  1.090
 HOM  CB8  HB83  single    0.970  0.020  1.090
 HOM  OA4  HO41  single    0.850  0.020  0.980
 HOM  OA1  HO11  single    0.850  0.020  0.980

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
 HOM  CB    CA   CA9   124.29  3.000
 HOM  CB    CA   CA2   115.61  3.000
 HOM  CA9   CA   CA2   120.10  3.000
 HOM  OA3   CA2  OA2   116.54  3.000
 HOM  OA3   CA2  CA    118.06  3.000
 HOM  OA2   CA2  CA    125.38  3.000
 HOM  OA3   CA3  CA8   120.59  3.000
 HOM  OA3   CA3  CA4   116.84  3.000
 HOM  CA8   CA3  CA4   122.57  3.000
 HOM  HA41  CA4  CA5   120.77  3.000
 HOM  HA41  CA4  CA3   120.37  3.000
 HOM  CA5   CA4  CA3   118.86  3.000
 HOM  OA4   CA5  CA6   120.91  3.000
 HOM  OA4   CA5  CA4   118.95  3.000
 HOM  CA6   CA5  CA4   120.07  3.000
 HOM  HA61  CA6  CA7   120.17  3.000
 HOM  HA61  CA6  CA5   119.89  3.000
 HOM  CA7   CA6  CA5   119.94  3.000
 HOM  HA71  CA7  CA8   119.86  3.000
 HOM  HA71  CA7  CA6   118.78  3.000
 HOM  CA8   CA7  CA6   121.36  3.000
 HOM  CA9   CA8  CA7   124.12  3.000
 HOM  CA9   CA8  CA3   118.62  3.000
 HOM  CA7   CA8  CA3   117.18  3.000
 HOM  CB8   CA9  CA8   117.62  3.000
 HOM  CB8   CA9  CA    122.93  3.000
 HOM  CA8   CA9  CA    119.40  3.000
 HOM  HB2   CB   HB1   106.00  3.000
 HOM  HB2   CB   CB7   109.50  3.000
 HOM  HB1   CB   CB7   109.01  3.000
 HOM  HB2   CB   CA    111.06  3.000
 HOM  HB1   CB   CA    109.61  3.000
 HOM  CB7   CB   CA    111.49  3.000
 HOM  HB72  CB7  HB71  106.86  3.000
 HOM  HB72  CB7  OA1   111.68  3.000
 HOM  HB71  CB7  OA1   111.46  3.000
 HOM  HB72  CB7  CB    109.38  3.000
 HOM  HB71  CB7  CB    109.02  3.000
 HOM  OA1   CB7  CB    108.40  3.000
 HOM  HB83  CB8  HB82  107.98  3.000
 HOM  HB83  CB8  HB81  107.16  3.000
 HOM  HB82  CB8  HB81  107.71  3.000
 HOM  HB83  CB8  CA9   110.13  3.000
 HOM  HB82  CB8  CA9   112.86  3.000
 HOM  HB81  CB8  CA9   110.77  3.000
 HOM  CA3   OA3  CA2   123.05  3.000
 HOM  HO41  OA4  CA5   110.48  3.000
 HOM  HO11  OA1  CB7   108.12  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
 HOM  CONST_01  CA3   OA3  CA2  CA      0.00   0.0  0
 HOM  CONST_02  CA3   CA8  CA9  CA      0.00   0.0  0
 HOM  CONST_03  CA7   CA8  CA9  CA    180.00   0.0  0
 HOM  CONST_04  CA8   CA9  CA   CA2     0.00   0.0  0
 HOM  CONST_05  CA4   CA3  OA3  CA2   180.00   0.0  0
 HOM  CONST_06  CA8   CA3  OA3  CA2     0.00   0.0  0
 HOM  CONST_07  CA6   CA5  CA4  CA3     0.00   0.0  0
 HOM  CONST_08  CA6   CA7  CA8  CA3     0.00   0.0  0
 HOM  CONST_09  CA7   CA8  CA3  CA4     0.00   0.0  0
 HOM  CONST_10  CA9   CA8  CA3  CA4   180.00   0.0  0
 HOM  CONST_11  CA7   CA6  CA5  CA4     0.00   0.0  0
 HOM  CONST_12  CA8   CA3  CA4  CA5     0.00   0.0  0
 HOM  CONST_13  OA3   CA3  CA4  CA5   180.00   0.0  0
 HOM  CONST_14  CA8   CA7  CA6  CA5     0.00   0.0  0
 HOM  CONST_15  CA9   CA8  CA7  CA6   180.00   0.0  0
 HOM  CONST_16  OA3   CA3  CA8  CA7   180.00   0.0  0
 HOM  CONST_17  OA3   CA2  CA   CA9     0.00   0.0  0
 HOM  CONST_18  OA3   CA3  CA8  CA9     0.00   0.0  0
 HOM  CONST_19  CB8   CA9  CA   CA2   180.00   0.0  0
 HOM  CONST_20  OA4   CA5  CA4  CA3   180.00   0.0  0
 HOM  CONST_21  CB8   CA9  CA8  CA3   180.00   0.0  0
 HOM  CONST_22  OA2   CA2  OA3  CA3   180.00   0.0  0
 HOM  CONST_23  OA4   CA5  CA6  CA7   180.00   0.0  0
 HOM  CONST_24  CB8   CA9  CA8  CA7     0.00   0.0  0
 HOM  CONST_25  CB    CA   CA9  CA8   180.00   0.0  0
 HOM  CONST_26  OA2   CA2  CA   CA9   180.00   0.0  0
 HOM  CONST_27  OA3   CA2  CA   CB    180.00   0.0  0
 HOM  CONST_28  HA71  CA7  CA8  CA3   180.00   0.0  0
 HOM  CONST_29  HA61  CA6  CA5  CA4   180.00   0.0  0
 HOM  CONST_30  HA41  CA4  CA5  CA6   180.00   0.0  0
 HOM  Var_01    CB7   CB   CA   CA2   -91.57  30.0  2
 HOM  Var_02    HB81  CB8  CA9  CA   -125.47  30.0  2
 HOM  Var_03    OA1   CB7  CB   CA    179.55  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
 HOM  plan-1  CA    0.020
 HOM  plan-1  CA2   0.020
 HOM  plan-1  OA2   0.020
 HOM  plan-1  OA3   0.020
 HOM  plan-2  CA3   0.020
 HOM  plan-2  CA4   0.020
 HOM  plan-2  CA5   0.020
 HOM  plan-2  CA6   0.020
 HOM  plan-2  CA7   0.020
 HOM  plan-2  CA8   0.020
 HOM  plan-2  CA9   0.020
 HOM  plan-2  OA3   0.020
 HOM  plan-2  OA4   0.020
 HOM  plan-2  HA41  0.020
 HOM  plan-2  HA61  0.020
 HOM  plan-2  HA71  0.020

