# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:19:23 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 9-methoxy-7H-furo[3,2-g]chromen-7-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c2occc2cc3C=CC(=O)Oc13
#
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
 8MO  8MO  9-methoxy-7H-furo[3,2-g]chromen-7-one  ligand  24  16  .  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_8MO
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
 8MO  C1   C  CR66  0  -0.007  -1.3586   0.0670   0.6088
 8MO  C2   C  CR15  0   0.021  -0.3123  -0.0240  -3.7905
 8MO  C3   C  CR15  0  -0.369  -1.5081   0.0960  -3.1876
 8MO  C4   C  CH3   0  -0.414   2.9348   0.8704  -0.5029
 8MO  C5   C  CR6   0   0.545   0.0453  -0.0754   3.0624
 8MO  C6   C  CR16  0  -0.475  -1.3964   0.0636   3.0297
 8MO  C7   C  CR16  0  -0.119  -2.0573   0.1290   1.8616
 8MO  C8   C  CR16  0  -0.425  -2.0081   0.1365  -0.6215
 8MO  C9   C  CR56  0   0.050  -1.2418   0.0677  -1.7736
 8MO  C10  C  CR56  0   0.347   0.1486  -0.0712  -1.6706
 8MO  C11  C  CR6   0   0.191   0.8325  -0.1526  -0.4668
 8MO  C12  C  CR66  0   0.302   0.0402  -0.0690   0.6727
 8MO  O1   O  O     0  -0.458   0.6799  -0.1377   1.8631
 8MO  O2   O  O     0  -0.429   0.7077  -0.1275  -2.8899
 8MO  O3   O  O2    0  -0.475   2.1677  -0.3288  -0.3953
 8MO  O4   O  OC    0  -0.430   0.7288  -0.1419   4.0526
 8MO  H2   H  HCR5  0   0.295  -0.0252  -0.0511  -4.8292
 8MO  H3   H  HCR5  0   0.276  -2.4643   0.1922  -3.6750
 8MO  H41  H  HCH3  0   0.249   3.9808   0.5803  -0.4394
 8MO  H42  H  HCH3  0   0.231   2.7650   1.3729  -1.4572
 8MO  H43  H  HCH3  0   0.232   2.7091   1.5638   0.3097
 8MO  H6   H  HCR6  0   0.292  -1.9096   0.1101   3.9794
 8MO  H7   H  HCR6  0   0.295  -3.1353   0.2297   1.8487
 8MO  H8   H  HCR6  0   0.275  -3.0849   0.2366  -0.6610

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
 8MO  C1   C7   aromatic  1.436  0.020  1.436
 8MO  C1   C8   aromatic  1.393  0.020  1.393
 8MO  C1   C12  aromatic  1.407  0.020  1.407
 8MO  C2   C3   aromatic  1.345  0.020  1.345
 8MO  C2   O2   aromatic  1.365  0.020  1.365
 8MO  C2   H2   single    0.930  0.020  1.080
 8MO  C3   C9   aromatic  1.439  0.020  1.439
 8MO  C3   H3   single    0.930  0.020  1.080
 8MO  C4   O3   single    1.428  0.020  1.428
 8MO  C4   H41  single    0.970  0.020  1.090
 8MO  C4   H42  single    0.970  0.020  1.090
 8MO  C4   H43  single    0.970  0.020  1.090
 8MO  C5   C6   aromatic  1.449  0.020  1.449
 8MO  C5   O1   aromatic  1.358  0.020  1.358
 8MO  C5   O4   double    1.205  0.020  1.205
 8MO  C6   C7   aromatic  1.344  0.020  1.344
 8MO  C6   H6   single    0.930  0.020  1.080
 8MO  C7   H7   single    0.930  0.020  1.080
 8MO  C8   C9   aromatic  1.385  0.020  1.385
 8MO  C8   H8   single    0.930  0.020  1.080
 8MO  C9   C10  aromatic  1.401  0.020  1.401
 8MO  C10  C11  aromatic  1.387  0.020  1.387
 8MO  C10  O2   aromatic  1.343  0.020  1.343
 8MO  C11  C12  aromatic  1.390  0.020  1.390
 8MO  C11  O3   single    1.349  0.020  1.349
 8MO  C12  O1   aromatic  1.353  0.020  1.353

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
 8MO  C12  C1   C8   120.56  3.000
 8MO  C12  C1   C7   116.64  3.000
 8MO  C8   C1   C7   122.80  3.000
 8MO  H2   C2   O2   115.78  3.000
 8MO  H2   C2   C3   132.15  3.000
 8MO  O2   C2   C3   112.06  3.000
 8MO  H3   C3   C9   127.62  3.000
 8MO  H3   C3   C2   126.47  3.000
 8MO  C9   C3   C2   105.92  3.000
 8MO  H43  C4   H42  109.02  3.000
 8MO  H43  C4   H41  108.96  3.000
 8MO  H42  C4   H41  108.87  3.000
 8MO  H43  C4   O3   111.49  3.000
 8MO  H42  C4   O3   111.65  3.000
 8MO  H41  C4   O3   106.77  3.000
 8MO  O4   C5   O1   117.26  3.000
 8MO  O4   C5   C6   126.03  3.000
 8MO  O1   C5   C6   116.70  3.000
 8MO  H6   C6   C7   121.90  3.000
 8MO  H6   C6   C5   117.19  3.000
 8MO  C7   C6   C5   120.91  3.000
 8MO  H7   C7   C6   120.30  3.000
 8MO  H7   C7   C1   118.56  3.000
 8MO  C6   C7   C1   121.14  3.000
 8MO  H8   C8   C9   121.64  3.000
 8MO  H8   C8   C1   120.05  3.000
 8MO  C9   C8   C1   118.31  3.000
 8MO  C10  C9   C8   119.51  3.000
 8MO  C10  C9   C3   104.94  3.000
 8MO  C8   C9   C3   135.55  3.000
 8MO  O2   C10  C11  125.49  3.000
 8MO  O2   C10  C9   110.53  3.000
 8MO  C11  C10  C9   123.99  3.000
 8MO  O3   C11  C12  121.91  3.000
 8MO  O3   C11  C10  122.81  3.000
 8MO  C12  C11  C10  115.27  3.000
 8MO  O1   C12  C11  116.65  3.000
 8MO  O1   C12  C1   120.99  3.000
 8MO  C11  C12  C1   122.36  3.000
 8MO  C12  O1   C5   123.62  3.000
 8MO  C10  O2   C2   106.56  3.000
 8MO  C11  O3   C4   114.73  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
 8MO  CONST_01  C5   C6   C7   C1      0.00   0.0  0
 8MO  CONST_02  C3   C9   C8   C1    180.00   0.0  0
 8MO  CONST_03  C10  C9   C8   C1      0.00   0.0  0
 8MO  CONST_04  C10  C11  C12  C1      0.00   0.0  0
 8MO  CONST_05  C5   O1   C12  C1      0.00   0.0  0
 8MO  CONST_06  C8   C9   C3   C2    180.00   0.0  0
 8MO  CONST_07  C10  C9   C3   C2      0.00   0.0  0
 8MO  CONST_08  C9   C10  O2   C2      0.00   0.0  0
 8MO  CONST_09  C11  C10  O2   C2    180.00   0.0  0
 8MO  CONST_10  C10  O2   C2   C3      0.00   0.0  0
 8MO  CONST_11  C11  C10  C9   C3    180.00   0.0  0
 8MO  CONST_12  O2   C10  C9   C3      0.00   0.0  0
 8MO  CONST_13  C11  C12  O1   C5    180.00   0.0  0
 8MO  CONST_14  C12  O1   C5   C6      0.00   0.0  0
 8MO  CONST_15  C8   C1   C7   C6    180.00   0.0  0
 8MO  CONST_16  C12  C1   C7   C6      0.00   0.0  0
 8MO  CONST_17  C9   C8   C1   C7    180.00   0.0  0
 8MO  CONST_18  C11  C12  C1   C7    180.00   0.0  0
 8MO  CONST_19  O1   C12  C1   C7      0.00   0.0  0
 8MO  CONST_20  O1   C5   C6   C7      0.00   0.0  0
 8MO  CONST_21  C11  C12  C1   C8      0.00   0.0  0
 8MO  CONST_22  O1   C12  C1   C8    180.00   0.0  0
 8MO  CONST_23  C11  C10  C9   C8      0.00   0.0  0
 8MO  CONST_24  O2   C10  C9   C8    180.00   0.0  0
 8MO  CONST_25  O2   C2   C3   C9      0.00   0.0  0
 8MO  CONST_26  C12  C1   C8   C9      0.00   0.0  0
 8MO  CONST_27  C12  C11  C10  C9      0.00   0.0  0
 8MO  CONST_28  O1   C12  C11  C10   180.00   0.0  0
 8MO  CONST_29  O2   C10  C11  C12   180.00   0.0  0
 8MO  CONST_30  O3   C11  C12  C1    180.00   0.0  0
 8MO  CONST_31  O4   C5   C6   C7    180.00   0.0  0
 8MO  CONST_32  O3   C11  C10  C9    180.00   0.0  0
 8MO  CONST_33  O4   C5   O1   C12   180.00   0.0  0
 8MO  CONST_34  O3   C11  C12  O1      0.00   0.0  0
 8MO  CONST_35  O3   C11  C10  O2      0.00   0.0  0
 8MO  CONST_36  H6   C6   C7   C1    180.00   0.0  0
 8MO  CONST_37  H8   C8   C9   C3      0.00   0.0  0
 8MO  CONST_38  H7   C7   C6   C5    180.00   0.0  0
 8MO  CONST_39  H3   C3   C9   C8      0.00   0.0  0
 8MO  CONST_40  H2   C2   C3   C9    180.00   0.0  0
 8MO  Var_01    C10  C11  O3   C4     84.25  30.0  2
 8MO  Var_02    H41  C4   O3   C11  -179.46  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
 8MO  plan-1  C5   0.020
 8MO  plan-1  C6   0.020
 8MO  plan-1  O1   0.020
 8MO  plan-1  O4   0.020
 8MO  plan-2  C1   0.020
 8MO  plan-2  C2   0.020
 8MO  plan-2  C3   0.020
 8MO  plan-2  C7   0.020
 8MO  plan-2  C8   0.020
 8MO  plan-2  C9   0.020
 8MO  plan-2  C10  0.020
 8MO  plan-2  C11  0.020
 8MO  plan-2  C12  0.020
 8MO  plan-2  O1   0.020
 8MO  plan-2  O2   0.020
 8MO  plan-2  O3   0.020
 8MO  plan-2  H2   0.020
 8MO  plan-2  H3   0.020
 8MO  plan-2  H8   0.020

