# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:15:29 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1
#
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
 AQC  AQC  9,10-dioxo-9,10-dihydroanthracene-2-carboxamide  ligand  28  19  .  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_AQC
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
 AQC  C4A   C  CR6   0  -0.028   0.1517  -1.0405   0.0059
 AQC  C1A   C  CR6   0  -0.005   0.4058   0.3334   0.0208
 AQC  C9    C  C     0   0.327  -0.7039   1.3167   0.0841
 AQC  C8A   C  CR6   0  -0.024  -2.0885   0.7918   0.1328
 AQC  C5A   C  CR6   0  -0.027  -2.3432  -0.5839   0.1128
 AQC  C10   C  C     0   0.330  -1.2361  -1.5656   0.0443
 AQC  C4    C  CR16  0  -0.256   1.2157  -1.9327  -0.0513
 AQC  C3    C  CR16  0  -0.261   2.5175  -1.4648  -0.0808
 AQC  C2    C  CR6   0  -0.015   2.7773  -0.0957  -0.0632
 AQC  C1    C  CR16  0  -0.296   1.7143   0.7961  -0.0276
 AQC  C8    C  CR16  0  -0.268  -3.1511   1.6880   0.1998
 AQC  C5    C  CR16  0  -0.267  -3.6557  -1.0447   0.1586
 AQC  C7    C  CR16  0  -0.231  -4.4539   1.2208   0.2462
 AQC  C6    C  CR16  0  -0.231  -4.7069  -0.1458   0.2251
 AQC  C1L   C  C     0   0.500   4.1668   0.4676  -0.1265
 AQC  N2'   N  NH2   0  -0.810   5.1454  -0.3271   0.3239
 AQC  O9    O  O     0  -0.368  -0.4818   2.5091   0.0972
 AQC  O10   O  O     0  -0.366  -1.4511  -2.7590   0.0209
 AQC  O1L   O  O     0  -0.470   4.3610   1.5873  -0.5747
 AQC  H4    H  HCR6  0   0.280   1.0312  -2.9976  -0.0754
 AQC  H3    H  HCR6  0   0.279   3.3231  -2.1846  -0.1395
 AQC  H1    H  HCR6  0   0.275   1.9032   1.8609  -0.0284
 AQC  H8    H  HCR6  0   0.275  -2.9597   2.7522   0.2159
 AQC  H5    H  HCR6  0   0.275  -3.8523  -2.1080   0.1430
 AQC  H7    H  HCR6  0   0.279  -5.2746   1.9232   0.2983
 AQC  H6    H  HCR6  0   0.278  -5.7251  -0.5093   0.2612
 AQC  HN2'  H  HNH2  0   0.411   6.0956   0.0076   0.3255
 AQC  HN2A  H  HNH2  0   0.417   4.9658  -1.1819   0.8217

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
 AQC  C4    C4A   aromatic  1.390  0.020  1.390
 AQC  C4A   C10   single    1.484  0.020  1.484
 AQC  C4A   C1A   aromatic  1.397  0.020  1.397
 AQC  C1    C1A   aromatic  1.389  0.020  1.389
 AQC  C1A   C9    single    1.484  0.020  1.484
 AQC  C9    C8A   single    1.482  0.020  1.482
 AQC  C9    O9    double    1.213  0.020  1.213
 AQC  C5A   C8A   aromatic  1.399  0.020  1.399
 AQC  C8A   C8    aromatic  1.392  0.020  1.392
 AQC  C10   C5A   single    1.481  0.020  1.481
 AQC  C5A   C5    aromatic  1.392  0.020  1.392
 AQC  O10   C10   double    1.213  0.020  1.213
 AQC  H4    C4    single    0.930  0.020  1.080
 AQC  C3    C4    aromatic  1.384  0.020  1.384
 AQC  H3    C3    single    0.930  0.020  1.080
 AQC  C3    C2    aromatic  1.394  0.020  1.394
 AQC  C1L   C2    single    1.501  0.020  1.501
 AQC  C2    C1    aromatic  1.388  0.020  1.388
 AQC  C1    H1    single    0.930  0.020  1.080
 AQC  C8    C7    aromatic  1.385  0.020  1.385
 AQC  C8    H8    single    0.930  0.020  1.080
 AQC  H5    C5    single    0.930  0.020  1.080
 AQC  C5    C6    aromatic  1.385  0.020  1.385
 AQC  C6    C7    aromatic  1.390  0.020  1.390
 AQC  C7    H7    single    0.930  0.020  1.080
 AQC  C6    H6    single    0.930  0.020  1.080
 AQC  N2'   C1L   single    1.339  0.020  1.339
 AQC  C1L   O1L   double    1.222  0.020  1.222
 AQC  HN2'  N2'   single    0.860  0.020  1.020
 AQC  N2'   HN2A  single    0.860  0.020  1.020

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
 AQC  C4    C4A  C10   119.33  3.000
 AQC  C10   C4A  C1A   121.17  3.000
 AQC  C4    C4A  C1A   119.50  3.000
 AQC  C1    C1A  C9    119.04  3.000
 AQC  C9    C1A  C4A   121.06  3.000
 AQC  C1    C1A  C4A   119.90  3.000
 AQC  O9    C9   C8A   121.27  3.000
 AQC  O9    C9   C1A   120.99  3.000
 AQC  C8A   C9   C1A   117.74  3.000
 AQC  C8    C8A  C5A   119.66  3.000
 AQC  C8    C8A  C9    119.15  3.000
 AQC  C5A   C8A  C9    121.19  3.000
 AQC  C5    C5A  C10   119.14  3.000
 AQC  C5    C5A  C8A   119.78  3.000
 AQC  C10   C5A  C8A   121.08  3.000
 AQC  O10   C10  C5A   121.37  3.000
 AQC  O10   C10  C4A   120.88  3.000
 AQC  C5A   C10  C4A   117.75  3.000
 AQC  H4    C4   C3    119.55  3.000
 AQC  C3    C4   C4A   120.28  3.000
 AQC  H4    C4   C4A   120.18  3.000
 AQC  H3    C3   C2    121.03  3.000
 AQC  C2    C3   C4    120.48  3.000
 AQC  H3    C3   C4    118.48  3.000
 AQC  C1L   C2   C1    117.97  3.000
 AQC  C1    C2   C3    119.26  3.000
 AQC  C1L   C2   C3    122.74  3.000
 AQC  H1    C1   C2    119.92  3.000
 AQC  H1    C1   C1A   119.52  3.000
 AQC  C2    C1   C1A   120.56  3.000
 AQC  H8    C8   C7    119.86  3.000
 AQC  H8    C8   C8A   119.96  3.000
 AQC  C7    C8   C8A   120.18  3.000
 AQC  H5    C5   C6    120.06  3.000
 AQC  C6    C5   C5A   120.17  3.000
 AQC  H5    C5   C5A   119.77  3.000
 AQC  H7    C7   C6    120.08  3.000
 AQC  H7    C7   C8    119.76  3.000
 AQC  C6    C7   C8    120.16  3.000
 AQC  H6    C6   C7    120.08  3.000
 AQC  H6    C6   C5    119.87  3.000
 AQC  C7    C6   C5    120.05  3.000
 AQC  O1L   C1L  N2'   123.46  3.000
 AQC  O1L   C1L  C2    120.44  3.000
 AQC  N2'   C1L  C2    116.09  3.000
 AQC  HN2A  N2'  HN2'  116.76  3.000
 AQC  HN2A  N2'  C1L   122.74  3.000
 AQC  HN2'  N2'  C1L   119.52  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
 AQC  CONST_01  C2    C3   C4   C4A    0.00   0.0  0
 AQC  CONST_02  C2    C1   C1A  C4A    0.00   0.0  0
 AQC  CONST_03  C3    C4   C4A  C1A    0.00   0.0  0
 AQC  CONST_04  C3    C2   C1   C1A    0.00   0.0  0
 AQC  CONST_05  C6    C5   C5A  C8A    0.00   0.0  0
 AQC  CONST_06  C6    C7   C8   C8A    0.00   0.0  0
 AQC  CONST_07  C7    C8   C8A  C5A    0.00   0.0  0
 AQC  CONST_08  C7    C6   C5   C5A    0.00   0.0  0
 AQC  CONST_09  C1    C1A  C4A  C4     0.00   0.0  0
 AQC  CONST_10  C1    C2   C3   C4     0.00   0.0  0
 AQC  CONST_11  C5    C5A  C8A  C8     0.00   0.0  0
 AQC  CONST_12  C5    C6   C7   C8     0.00   0.0  0
 AQC  CONST_13  C1L   C2   C1   C1A  180.00   0.0  0
 AQC  CONST_14  C1L   C2   C3   C4   180.00   0.0  0
 AQC  CONST_15  H3    C3   C4   C4A  180.00   0.0  0
 AQC  CONST_16  H1    C1   C1A  C4A  180.00   0.0  0
 AQC  CONST_17  H4    C4   C4A  C1A  180.00   0.0  0
 AQC  CONST_18  H8    C8   C8A  C9     0.00   0.0  0
 AQC  CONST_19  H5    C5   C5A  C8A  180.00   0.0  0
 AQC  CONST_20  H7    C7   C8   C8A  180.00   0.0  0
 AQC  CONST_21  H6    C6   C5   C5A  180.00   0.0  0
 AQC  CONST_22  HN2'  N2'  C1L  C2   180.00   0.0  0
 AQC  CONST_23  HN2A  N2'  C1L  C2     0.00   0.0  0
 AQC  Var_01    N2'   C1L  C2   C3   -25.73  30.0  2

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
 AQC  plan-1  C4A   0.020
 AQC  plan-1  C1A   0.020
 AQC  plan-1  C9    0.020
 AQC  plan-1  C8A   0.020
 AQC  plan-1  C5A   0.020
 AQC  plan-1  C10   0.020
 AQC  plan-1  C4    0.020
 AQC  plan-1  C3    0.020
 AQC  plan-1  C2    0.020
 AQC  plan-1  C1    0.020
 AQC  plan-1  C8    0.020
 AQC  plan-1  C5    0.020
 AQC  plan-1  C7    0.020
 AQC  plan-1  C6    0.020
 AQC  plan-1  C1L   0.020
 AQC  plan-1  O9    0.020
 AQC  plan-1  O10   0.020
 AQC  plan-1  H4    0.020
 AQC  plan-1  H3    0.020
 AQC  plan-1  H1    0.020
 AQC  plan-1  H8    0.020
 AQC  plan-1  H5    0.020
 AQC  plan-1  H7    0.020
 AQC  plan-1  H6    0.020
 AQC  plan-2  C2    0.020
 AQC  plan-2  C1L   0.020
 AQC  plan-2  N2'   0.020
 AQC  plan-2  O1L   0.020
 AQC  plan-2  HN2'  0.020
 AQC  plan-2  HN2A  0.020

