# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:41:28 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C=CC(=O)Oc2c1CC=C(C)C
#
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
 A0O  A0O  7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one  ligand  34  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0O
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
 A0O  C10   C  CR16  0  -0.314  -1.1368   2.5944  -0.7106
 A0O  C13   C  C     0   0.085   0.5536  -3.1202  -0.2500
 A0O  C15   C  CR6   0   0.545   2.6510   1.1457   0.4162
 A0O  C17   C  CH3   0  -0.705   0.5059  -4.1147  -1.3745
 A0O  O01   O  O     0  -0.466   1.4978   0.4458   0.5874
 A0O  O03   O  O     0  -0.435   3.6728   0.6222   0.7856
 A0O  C04   C  CR6   0  -0.065  -0.8087   0.0678   0.4844
 A0O  C05   C  CH2   0  -0.566  -0.6276  -1.3018   1.0895
 A0O  C06   C  CR66  0   0.387   0.2725   0.9008   0.2333
 A0O  C07   C  CR66  0  -0.018   0.1402   2.1628  -0.3554
 A0O  C08   C  CR6   0   0.356  -2.0737   0.5349   0.1018
 A0O  C09   C  C1    0  -0.247  -0.5009  -2.3460   0.0162
 A0O  C11   C  CR16  0  -0.386  -2.2367   1.7957  -0.4879
 A0O  C12   C  CR16  0  -0.118   1.3292   2.9315  -0.5587
 A0O  C14   C  CR16  0  -0.480   2.5326   2.4522  -0.1924
 A0O  C16   C  CH3   0  -0.716   1.8512  -3.1075   0.5009
 A0O  C18   C  CH3   0  -0.441  -4.4090   0.0934  -0.0133
 A0O  H101  H  HCR6  0   0.274  -1.2623   3.5671  -1.1687
 A0O  H173  H  HCH3  0   0.232   0.6644  -5.1309  -1.0042
 A0O  H172  H  HCH3  0   0.236  -0.4456  -4.0936  -1.9055
 A0O  H171  H  HCH3  0   0.231   1.3020  -3.9221  -2.0982
 A0O  H052  H  HCH2  0   0.263   0.2368  -1.3061   1.7497
 A0O  H051  H  HCH2  0   0.264  -1.4891  -1.5321   1.7197
 A0O  H2    H  H     0   0.230  -1.3806  -2.4590  -0.6124
 A0O  H111  H  HCR6  0   0.290  -3.2136   2.1560  -0.7761
 A0O  H121  H  HCR6  0   0.289   1.2469   3.9107  -1.0146
 A0O  H141  H  HCR6  0   0.287   3.4431   3.0158  -0.3354
 A0O  H162  H  HCH3  0   0.233   2.0337  -4.0839   0.9571
 A0O  H163  H  HCH3  0   0.234   2.6835  -2.9303  -0.1851
 A0O  H161  H  HCH3  0   0.242   1.9058  -2.3561   1.2846
 A0O  H182  H  HCH3  0   0.265  -5.0574  -0.7322   0.2676
 A0O  H183  H  HCH3  0   0.235  -4.7214   0.9882   0.5297
 A0O  H181  H  HCH3  0   0.235  -4.5103   0.2727  -1.0860
 A0O  O02   O  O2    0  -0.458  -3.0935  -0.3008   0.3334

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
 A0O  O03  C15   double    1.206  0.020  1.206
 A0O  C15  C14   single    1.446  0.020  1.446
 A0O  C15  O01   single    1.360  0.020  1.360
 A0O  C14  C12   double    1.346  0.020  1.346
 A0O  O01  C06   single    1.354  0.020  1.354
 A0O  C17  C13   single    1.502  0.020  1.502
 A0O  C13  C16   single    1.499  0.020  1.499
 A0O  C13  C09   double    1.335  0.020  1.335
 A0O  C12  C07   single    1.430  0.020  1.430
 A0O  C09  C05   single    1.503  0.020  1.503
 A0O  C06  C07   aromatic  1.399  0.020  1.399
 A0O  C06  C04   aromatic  1.388  0.020  1.388
 A0O  C07  C10   aromatic  1.394  0.020  1.394
 A0O  C05  C04   single    1.508  0.020  1.508
 A0O  C04  C08   aromatic  1.402  0.020  1.402
 A0O  C10  C11   aromatic  1.377  0.020  1.377
 A0O  C08  C11   aromatic  1.401  0.020  1.401
 A0O  C08  O02   single    1.339  0.020  1.339
 A0O  O02  C18   single    1.416  0.020  1.416
 A0O  C10  H101  single    0.930  0.020  1.080
 A0O  C17  H173  single    0.970  0.020  1.090
 A0O  C17  H172  single    0.970  0.020  1.090
 A0O  C17  H171  single    0.970  0.020  1.090
 A0O  C05  H052  single    0.970  0.020  1.090
 A0O  C05  H051  single    0.970  0.020  1.090
 A0O  C09  H2    single    0.930  0.020  1.080
 A0O  C11  H111  single    0.930  0.020  1.080
 A0O  C12  H121  single    0.930  0.020  1.080
 A0O  C14  H141  single    0.930  0.020  1.080
 A0O  C16  H162  single    0.970  0.020  1.090
 A0O  C16  H163  single    0.970  0.020  1.090
 A0O  C16  H161  single    0.970  0.020  1.090
 A0O  C18  H182  single    0.970  0.020  1.090
 A0O  C18  H183  single    0.970  0.020  1.090
 A0O  C18  H181  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
 A0O  H101  C10  C11   119.80  3.000
 A0O  H101  C10  C07   119.49  3.000
 A0O  C11   C10  C07   120.71  3.000
 A0O  C16   C13  C09   125.37  3.000
 A0O  C09   C13  C17   120.55  3.000
 A0O  C16   C13  C17   114.08  3.000
 A0O  C14   C15  O03   126.18  3.000
 A0O  C14   C15  O01   116.65  3.000
 A0O  O03   C15  O01   117.16  3.000
 A0O  H171  C17  H172  108.05  3.000
 A0O  H171  C17  H173  106.41  3.000
 A0O  H172  C17  H173  108.04  3.000
 A0O  H171  C17  C13   110.85  3.000
 A0O  H172  C17  C13   112.31  3.000
 A0O  H173  C17  C13   110.94  3.000
 A0O  C06   O01  C15   124.16  3.000
 A0O  C08   C04  C06   116.98  3.000
 A0O  C08   C04  C05   121.36  3.000
 A0O  C06   C04  C05   121.61  3.000
 A0O  H051  C05  H052  106.02  3.000
 A0O  H051  C05  C09   109.40  3.000
 A0O  H052  C05  C09   111.34  3.000
 A0O  H051  C05  C04   109.16  3.000
 A0O  H052  C05  C04   110.03  3.000
 A0O  C09   C05  C04   110.76  3.000
 A0O  C07   C06  C04   122.96  3.000
 A0O  C04   C06  O01   117.13  3.000
 A0O  C07   C06  O01   119.92  3.000
 A0O  C12   C07  C06   117.78  3.000
 A0O  C06   C07  C10   118.24  3.000
 A0O  C12   C07  C10   123.98  3.000
 A0O  C11   C08  C04   121.31  3.000
 A0O  C11   C08  O02   123.08  3.000
 A0O  C04   C08  O02   115.61  3.000
 A0O  H2    C09  C05   114.65  3.000
 A0O  H2    C09  C13   117.62  3.000
 A0O  C05   C09  C13   127.73  3.000
 A0O  H111  C11  C08   121.16  3.000
 A0O  H111  C11  C10   119.05  3.000
 A0O  C08   C11  C10   119.79  3.000
 A0O  H121  C12  C14   120.28  3.000
 A0O  H121  C12  C07   118.85  3.000
 A0O  C14   C12  C07   120.87  3.000
 A0O  H141  C14  C12   122.12  3.000
 A0O  H141  C14  C15   117.26  3.000
 A0O  C12   C14  C15   120.62  3.000
 A0O  H161  C16  H163  107.59  3.000
 A0O  H161  C16  H162  107.95  3.000
 A0O  H163  C16  H162  106.24  3.000
 A0O  H161  C16  C13   114.23  3.000
 A0O  H163  C16  C13   110.24  3.000
 A0O  H162  C16  C13   110.24  3.000
 A0O  H181  C18  H183  109.10  3.000
 A0O  H181  C18  H182  108.86  3.000
 A0O  H183  C18  H182  108.85  3.000
 A0O  H181  C18  O02   111.85  3.000
 A0O  H183  C18  O02   111.83  3.000
 A0O  H182  C18  O02   106.23  3.000
 A0O  C18   O02  C08   119.44  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
 A0O  CONST_01  C04   C06  C07  C10     0.00   0.0  0
 A0O  CONST_02  C04   C08  C11  C10     0.00   0.0  0
 A0O  CONST_03  C11   C10  C07  C06     0.00   0.0  0
 A0O  CONST_04  C11   C08  C04  C06     0.00   0.0  0
 A0O  CONST_05  C08   C04  C06  C07     0.00   0.0  0
 A0O  CONST_06  C08   C11  C10  C07     0.00   0.0  0
 A0O  CONST_07  O02   C08  C11  C10   180.00   0.0  0
 A0O  CONST_08  C05   C04  C06  O01     0.00   0.0  0
 A0O  CONST_09  C06   C04  C08  O02   180.00   0.0  0
 A0O  CONST_10  C07   C06  C04  C05   180.00   0.0  0
 A0O  CONST_11  C11   C08  C04  C05   180.00   0.0  0
 A0O  CONST_12  H111  C11  C08  C04   180.00   0.0  0
 A0O  CONST_13  H101  C10  C07  C06   180.00   0.0  0
 A0O  Var_01    C14   C12  C07  C10  -179.93  30.0  1
 A0O  Var_02    C07   C12  C14  C15     0.01  30.0  1
 A0O  Var_03    C07   C06  O01  C15     0.36  30.0  1
 A0O  Var_04    C12   C14  C15  O01     0.21  30.0  1
 A0O  Var_05    C14   C15  O01  C06    -0.40  30.0  1
 A0O  Var_06    C09   C05  C04  C06   -92.62  30.0  2
 A0O  Var_07    C04   C05  C09  C13   116.03  30.0  3
 A0O  Var_08    H182  C18  O02  C08  -179.77  30.0  3
 A0O  Var_09    C05   C09  C13  C17  -179.74   0.0  2
 A0O  Var_10    H162  C16  C13  C17   -61.03  30.0  3
 A0O  Var_11    H173  C17  C13  C09  -120.19  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
 A0O  plan-1  C15   0.020
 A0O  plan-1  O01   0.020
 A0O  plan-1  O03   0.020
 A0O  plan-1  C14   0.020
 A0O  plan-2  C10   0.020
 A0O  plan-2  O01   0.020
 A0O  plan-2  C04   0.020
 A0O  plan-2  C05   0.020
 A0O  plan-2  C06   0.020
 A0O  plan-2  C07   0.020
 A0O  plan-2  C08   0.020
 A0O  plan-2  C11   0.020
 A0O  plan-2  C12   0.020
 A0O  plan-2  H101  0.020
 A0O  plan-2  H111  0.020
 A0O  plan-2  O02   0.020
 A0O  plan-3  C13   0.020
 A0O  plan-3  C17   0.020
 A0O  plan-3  C05   0.020
 A0O  plan-3  C09   0.020
 A0O  plan-3  C16   0.020
 A0O  plan-3  H2    0.020

