# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:57:29 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2c(OC[C@@]3(O)CC4=CC(=O)C(=CC4=C23)O)c1O
#
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
 E3U  E3U  (6~{a}~{R})-3,4,6~{a},10-tetrakis(oxidanyl)-6,7-dihydroindeno[2,1-c]chromen-9-one  ligand  34  22  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E3U
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
 E3U  C12  C  CR56  0   0.115   2.2967   1.1155   0.0488
 E3U  C11  C  CR56  0   0.083   1.4341  -0.0430   0.0243
 E3U  C10  C  CH2   0  -0.191  -0.9909   2.3592   0.7535
 E3U  C16  C  CR16  0  -0.477   3.6416   1.0075   0.1111
 E3U  C15  C  CR6   0   0.284   3.3484  -1.4717   0.2024
 E3U  C17  C  CR6   0   0.320   4.2512  -0.2964   0.1703
 E3U  C14  C  CR16  0  -0.453   2.0053  -1.3519   0.1434
 E3U  C13  C  CH2   0  -0.512   1.4705   2.3625   0.0738
 E3U  C01  C  CR6   0   0.050  -1.1191  -0.3290  -0.0894
 E3U  C02  C  CR16  0  -0.360  -1.2902  -1.6889  -0.3809
 E3U  C03  C  CR6   0   0.283  -2.2687   0.4321   0.2027
 E3U  C04  C  CR16  0  -0.384  -2.5388  -2.2672  -0.3733
 E3U  C05  C  CR6   0   0.191  -3.5342  -0.1479   0.2257
 E3U  C06  C  CR6   0   0.284  -3.6678  -1.5047  -0.0660
 E3U  C07  C  CR5   0   0.131   0.1362   0.3654  -0.0946
 E3U  C08  C  CR5   0   0.066   0.0516   1.8693  -0.2335
 E3U  O09  O  O2    0  -0.487  -2.2454   1.7458   0.4934
 E3U  O18  O  O     0  -0.475   5.4651  -0.4989   0.2187
 E3U  O19  O  OH1   0  -0.621   3.9557  -2.6564   0.3017
 E3U  O20  O  OH1   0  -0.655  -0.3511   2.1131  -1.5604
 E3U  O21  O  OH1   0  -0.626  -4.6489   0.5524   0.5190
 E3U  O22  O  OH1   0  -0.612  -4.9089  -2.0081  -0.0307
 E3U  H1   H  HCH2  0   0.251  -0.6740   2.1362   1.7781
 E3U  H2   H  HCH2  0   0.275  -1.1542   3.4354   0.6729
 E3U  H3   H  HCR6  0   0.264   4.2856   1.8780   0.1362
 E3U  H5   H  HCR6  0   0.260   1.3833  -2.2352   0.1854
 E3U  H6   H  HCH2  0   0.284   1.5321   2.8184   1.0664
 E3U  H7   H  HCH2  0   0.287   1.8095   3.1131  -0.6409
 E3U  H8   H  HCR6  0   0.262  -0.4407  -2.2945  -0.6582
 E3U  H9   H  HCR6  0   0.282  -2.6508  -3.3175  -0.6127
 E3U  H11  H  HOH1  0   0.467   4.9129  -2.4910   0.3204
 E3U  H12  H  HOH1  0   0.458  -0.4720   3.0626  -1.6795
 E3U  H13  H  HOH1  0   0.475  -4.4162   1.4543   0.7708
 E3U  H14  H  HOH1  0   0.482  -4.8951  -2.9521  -0.2269

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
 E3U  C12  C11  single    1.445  0.020  1.445
 E3U  C12  C16  double    1.351  0.020  1.351
 E3U  C12  C13  single    1.496  0.020  1.496
 E3U  C11  C14  single    1.433  0.020  1.433
 E3U  C11  C07  double    1.366  0.020  1.366
 E3U  C10  C08  single    1.517  0.020  1.517
 E3U  C10  O09  single    1.420  0.020  1.420
 E3U  C16  C17  single    1.441  0.020  1.441
 E3U  C15  C17  single    1.482  0.020  1.482
 E3U  C15  C14  double    1.350  0.020  1.350
 E3U  C15  O19  single    1.335  0.020  1.335
 E3U  C17  O18  double    1.232  0.020  1.232
 E3U  C13  C08  single    1.533  0.020  1.533
 E3U  C01  C02  aromatic  1.401  0.020  1.401
 E3U  C01  C03  aromatic  1.409  0.020  1.409
 E3U  C01  C07  single    1.435  0.020  1.435
 E3U  C02  C04  aromatic  1.376  0.020  1.376
 E3U  C03  C05  aromatic  1.392  0.020  1.392
 E3U  C03  O09  single    1.346  0.020  1.346
 E3U  C04  C06  aromatic  1.397  0.020  1.397
 E3U  C05  C06  aromatic  1.394  0.020  1.394
 E3U  C05  O21  single    1.349  0.020  1.349
 E3U  C06  O22  single    1.340  0.020  1.340
 E3U  C07  C08  single    1.513  0.020  1.513
 E3U  C08  O20  single    1.408  0.020  1.408
 E3U  C10  H1   single    0.970  0.020  1.090
 E3U  C10  H2   single    0.970  0.020  1.090
 E3U  C16  H3   single    0.930  0.020  1.080
 E3U  C14  H5   single    0.930  0.020  1.080
 E3U  C13  H6   single    0.970  0.020  1.090
 E3U  C13  H7   single    0.970  0.020  1.090
 E3U  C02  H8   single    0.930  0.020  1.080
 E3U  C04  H9   single    0.930  0.020  1.080
 E3U  O19  H11  single    0.850  0.020  0.980
 E3U  O20  H12  single    0.850  0.020  0.980
 E3U  O21  H13  single    0.850  0.020  0.980
 E3U  O22  H14  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
 E3U  C13  C12  C16  128.01  3.000
 E3U  C13  C12  C11  109.81  3.000
 E3U  C16  C12  C11  122.09  3.000
 E3U  C07  C11  C14  131.23  3.000
 E3U  C07  C11  C12  109.22  3.000
 E3U  C14  C11  C12  119.54  3.000
 E3U  H2   C10  H1   108.24  3.000
 E3U  H2   C10  O09  106.27  3.000
 E3U  H1   C10  O09  109.81  3.000
 E3U  H2   C10  C08  111.91  3.000
 E3U  H1   C10  C08  110.12  3.000
 E3U  O09  C10  C08  110.39  3.000
 E3U  H3   C16  C17  118.35  3.000
 E3U  H3   C16  C12  121.93  3.000
 E3U  C17  C16  C12  119.71  3.000
 E3U  O19  C15  C14  122.32  3.000
 E3U  O19  C15  C17  115.35  3.000
 E3U  C14  C15  C17  122.33  3.000
 E3U  O18  C17  C15  117.97  3.000
 E3U  O18  C17  C16  124.58  3.000
 E3U  C15  C17  C16  117.44  3.000
 E3U  H5   C14  C15  119.89  3.000
 E3U  H5   C14  C11  121.34  3.000
 E3U  C15  C14  C11  118.77  3.000
 E3U  H7   C13  H6   106.88  3.000
 E3U  H7   C13  C08  112.19  3.000
 E3U  H6   C13  C08  111.59  3.000
 E3U  H7   C13  C12  113.02  3.000
 E3U  H6   C13  C12  109.35  3.000
 E3U  C08  C13  C12  103.86  3.000
 E3U  C07  C01  C03  116.95  3.000
 E3U  C07  C01  C02  125.15  3.000
 E3U  C03  C01  C02  117.88  3.000
 E3U  H8   C02  C04  118.66  3.000
 E3U  H8   C02  C01  120.12  3.000
 E3U  C04  C02  C01  121.16  3.000
 E3U  O09  C03  C05  114.76  3.000
 E3U  O09  C03  C01  123.91  3.000
 E3U  C05  C03  C01  121.32  3.000
 E3U  H9   C04  C06  119.64  3.000
 E3U  H9   C04  C02  120.01  3.000
 E3U  C06  C04  C02  120.35  3.000
 E3U  O21  C05  C06  118.14  3.000
 E3U  O21  C05  C03  122.58  3.000
 E3U  C06  C05  C03  119.28  3.000
 E3U  O22  C06  C05  116.67  3.000
 E3U  O22  C06  C04  123.34  3.000
 E3U  C05  C06  C04  119.99  3.000
 E3U  C08  C07  C01  115.64  3.000
 E3U  C08  C07  C11  111.00  3.000
 E3U  C01  C07  C11  133.35  3.000
 E3U  O20  C08  C07  105.94  3.000
 E3U  O20  C08  C13  113.45  3.000
 E3U  C07  C08  C13  104.46  3.000
 E3U  O20  C08  C10  111.14  3.000
 E3U  C07  C08  C10  107.44  3.000
 E3U  C13  C08  C10  113.69  3.000
 E3U  C03  O09  C10  118.45  3.000
 E3U  H11  O19  C15  107.37  3.000
 E3U  H12  O20  C08  108.83  3.000
 E3U  H13  O21  C05  110.04  3.000
 E3U  H14  O22  C06  110.44  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
 E3U  CONST_01  C06  C04  C02  C01     0.00   0.0  0
 E3U  CONST_02  C06  C05  C03  C01     0.00   0.0  0
 E3U  CONST_03  C05  C03  C01  C02     0.00   0.0  0
 E3U  CONST_04  C05  C06  C04  C02     0.00   0.0  0
 E3U  CONST_05  C04  C02  C01  C03     0.00   0.0  0
 E3U  CONST_06  C04  C06  C05  C03     0.00   0.0  0
 E3U  CONST_07  O21  C05  C03  C01   180.00   0.0  0
 E3U  CONST_08  O22  C06  C04  C02   180.00   0.0  0
 E3U  CONST_09  O22  C06  C05  C03   180.00   0.0  0
 E3U  CONST_10  O21  C05  C06  C04   180.00   0.0  0
 E3U  CONST_11  O21  C05  C03  O09     0.00   0.0  0
 E3U  CONST_12  H9   C04  C02  C01   180.00   0.0  0
 E3U  CONST_13  H8   C02  C01  C03   180.00   0.0  0
 E3U  Var_01    C01  C07  C11  C12  -175.69  30.0  1
 E3U  Var_02    C08  C13  C12  C11   -11.47  30.0  1
 E3U  Var_03    C02  C01  C07  C11   -21.97  30.0  1
 E3U  Var_04    C01  C03  O09  C10   -11.50  30.0  1
 E3U  Var_05    C08  C10  O09  C03    42.27  30.0  1

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E3U  chir_01  C08  C13  C07  C10  negativ

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
 E3U  plan-1  C12  0.020
 E3U  plan-1  C11  0.020
 E3U  plan-1  C16  0.020
 E3U  plan-1  C15  0.020
 E3U  plan-1  C17  0.020
 E3U  plan-1  C14  0.020
 E3U  plan-1  C13  0.020
 E3U  plan-1  C07  0.020
 E3U  plan-1  O18  0.020
 E3U  plan-1  O19  0.020
 E3U  plan-1  H3   0.020
 E3U  plan-1  H5   0.020
 E3U  plan-2  C01  0.020
 E3U  plan-2  C02  0.020
 E3U  plan-2  C03  0.020
 E3U  plan-2  C04  0.020
 E3U  plan-2  C05  0.020
 E3U  plan-2  C06  0.020
 E3U  plan-2  C07  0.020
 E3U  plan-2  O09  0.020
 E3U  plan-2  O21  0.020
 E3U  plan-2  O22  0.020
 E3U  plan-2  H8   0.020
 E3U  plan-2  H9   0.020

