# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:46:50 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: 7-hydroxy-4-methyl-2H-chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CC(=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
 4MU  4MU  7-hydroxy-4-methyl-2H-chromen-2-one  ligand  21  13  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4MU
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
 4MU  C5    C  CR16  0  -0.314  -1.1217  -1.6649   0.0290
 4MU  C6    C  CR16  0  -0.328  -2.3987  -1.1588   0.0779
 4MU  C7    C  CR6   0   0.374  -2.5970   0.2286   0.1204
 4MU  C2    C  CR6   0   0.547   2.1009   1.0458   0.0174
 4MU  C3    C  CR16  0  -0.556   2.3594  -0.3710  -0.0342
 4MU  C4    C  CR6   0   0.270   1.3641  -1.2867  -0.0331
 4MU  O2    O  O     0  -0.442   2.9302   1.9233   0.0225
 4MU  O1    O  O     0  -0.469   0.7961   1.4308   0.0648
 4MU  CM4   C  CH3   0  -0.748   1.6553  -2.7490  -0.0879
 4MU  C4A   C  CR66  0  -0.059  -0.0002  -0.8243   0.0215
 4MU  C8A   C  CR66  0   0.398  -0.2300   0.5517   0.0673
 4MU  C8    C  CR16  0  -0.463  -1.5070   1.0884   0.1159
 4MU  O1'   O  OH1   0  -0.617  -3.8598   0.6684   0.1627
 4MU  H5    H  HCR6  0   0.274  -0.9863  -2.7375  -0.0048
 4MU  H6    H  HCR6  0   0.277  -3.2527  -1.8228   0.0811
 4MU  H3    H  HCR6  0   0.278   3.3979  -0.6699  -0.0756
 4MU  HM4   H  HCH3  0   0.268   2.7251  -2.9348  -0.1493
 4MU  HM4A  H  HCH3  0   0.265   1.2693  -3.2560   0.7982
 4MU  HM4B  H  HCH3  0   0.264   1.1774  -3.2094  -0.9541
 4MU  H8    H  HCR6  0   0.296  -1.6378   2.1638   0.1486
 4MU  HO1'  H  HOH1  0   0.483  -3.8919   1.6322   0.1815

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
 4MU  C5   C6    aromatic  1.374  0.020  1.374
 4MU  C5   C4A   aromatic  1.402  0.020  1.402
 4MU  C6   C7    aromatic  1.402  0.020  1.402
 4MU  C7   C8    aromatic  1.388  0.020  1.388
 4MU  C7   O1'   single    1.338  0.020  1.338
 4MU  C2   C3    single    1.441  0.020  1.441
 4MU  C2   O2    double    1.207  0.020  1.207
 4MU  C2   O1    single    1.361  0.020  1.361
 4MU  C3   C4    double    1.352  0.020  1.352
 4MU  C4   CM4   single    1.492  0.020  1.492
 4MU  C4   C4A   single    1.442  0.020  1.442
 4MU  O1   C8A   single    1.351  0.020  1.351
 4MU  C4A  C8A   aromatic  1.396  0.020  1.396
 4MU  C8A  C8    aromatic  1.386  0.020  1.386
 4MU  C5   H5    single    0.930  0.020  1.080
 4MU  C6   H6    single    0.930  0.020  1.080
 4MU  C3   H3    single    0.930  0.020  1.080
 4MU  CM4  HM4   single    0.970  0.020  1.090
 4MU  CM4  HM4A  single    0.970  0.020  1.090
 4MU  CM4  HM4B  single    0.970  0.020  1.090
 4MU  C8   H8    single    0.930  0.020  1.080
 4MU  O1'  HO1'  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
 4MU  H5    C5   C4A   119.63  3.000
 4MU  H5    C5   C6    118.85  3.000
 4MU  C4A   C5   C6    121.52  3.000
 4MU  H6    C6   C7    119.71  3.000
 4MU  H6    C6   C5    120.50  3.000
 4MU  C7    C6   C5    119.79  3.000
 4MU  O1'   C7   C8    122.52  3.000
 4MU  O1'   C7   C6    117.37  3.000
 4MU  C8    C7   C6    120.11  3.000
 4MU  O1    C2   O2    116.92  3.000
 4MU  O1    C2   C3    116.82  3.000
 4MU  O2    C2   C3    126.26  3.000
 4MU  H3    C3   C4    121.31  3.000
 4MU  H3    C3   C2    116.45  3.000
 4MU  C4    C3   C2    122.25  3.000
 4MU  C4A   C4   CM4   120.03  3.000
 4MU  C4A   C4   C3    118.64  3.000
 4MU  CM4   C4   C3    121.33  3.000
 4MU  C8A   O1   C2    122.96  3.000
 4MU  HM4B  CM4  HM4A  107.08  3.000
 4MU  HM4B  CM4  HM4   108.29  3.000
 4MU  HM4A  CM4  HM4   108.32  3.000
 4MU  HM4B  CM4  C4    110.93  3.000
 4MU  HM4A  CM4  C4    110.88  3.000
 4MU  HM4   CM4  C4    111.19  3.000
 4MU  C8A   C4A  C4    118.24  3.000
 4MU  C8A   C4A  C5    117.35  3.000
 4MU  C4    C4A  C5    124.41  3.000
 4MU  C8    C8A  C4A   122.31  3.000
 4MU  C8    C8A  O1    116.60  3.000
 4MU  C4A   C8A  O1    121.09  3.000
 4MU  H8    C8   C8A   119.76  3.000
 4MU  H8    C8   C7    121.31  3.000
 4MU  C8A   C8   C7    118.93  3.000
 4MU  HO1'  O1'  C7    111.13  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
 4MU  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 4MU  CONST_02  C8   C8A  C4A  C5      0.00   0.0  0
 4MU  CONST_03  C8A  C4A  C5   C6      0.00   0.0  0
 4MU  CONST_04  C8A  C8   C7   C6      0.00   0.0  0
 4MU  CONST_05  C4A  C5   C6   C7      0.00   0.0  0
 4MU  CONST_06  C4A  C8A  C8   C7      0.00   0.0  0
 4MU  CONST_07  O1'  C7   C6   C5    180.00   0.0  0
 4MU  CONST_08  O1'  C7   C8   C8A   180.00   0.0  0
 4MU  CONST_09  H8   C8   C7   C6    180.00   0.0  0
 4MU  CONST_10  H5   C5   C6   C7    180.00   0.0  0
 4MU  CONST_11  H6   C6   C5   C4A   180.00   0.0  0
 4MU  Var_01    C3   C4   C4A  C5   -179.98  30.0  1
 4MU  Var_02    C4A  C4   C3   C2      0.01  30.0  1
 4MU  Var_03    C4A  C8A  O1   C2      0.04  30.0  1
 4MU  Var_04    O1   C2   C3   C4     -0.16  30.0  1
 4MU  Var_05    HM4  CM4  C4   C3     -1.32  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
 4MU  plan-1  C2   0.020
 4MU  plan-1  C3   0.020
 4MU  plan-1  O2   0.020
 4MU  plan-1  O1   0.020
 4MU  plan-2  C5   0.020
 4MU  plan-2  C6   0.020
 4MU  plan-2  C7   0.020
 4MU  plan-2  C4   0.020
 4MU  plan-2  O1   0.020
 4MU  plan-2  C4A  0.020
 4MU  plan-2  C8A  0.020
 4MU  plan-2  C8   0.020
 4MU  plan-2  O1'  0.020
 4MU  plan-2  H5   0.020
 4MU  plan-2  H6   0.020
 4MU  plan-2  H8   0.020

