# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 00:19:49 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 1,4-diamino-5,8-dihydroxyanthracene-9,10-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(N)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
#
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
 MNY  MNY  1,4-diamino-5,8-dihydroxyanthracene-9,10-dione  ligand  30  20  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MNY
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
 MNY  C1    C  CR6   0   0.342   1.4138  0.1655  -2.5242
 MNY  C2    C  CR66  0  -0.194   0.7102  0.1437  -1.3134
 MNY  C3    C  CR66  0  -0.195  -0.7023  0.1424  -1.3158
 MNY  C4    C  CR6   0   0.342  -1.4022  0.1622  -2.5289
 MNY  C5    C  CR16  0  -0.327  -0.6787  0.1823  -3.7289
 MNY  C6    C  CR16  0  -0.327   0.6940  0.1844  -3.7265
 MNY  C13   C  CR6   0   0.428  -1.4433  0.1199  -0.0561
 MNY  C14   C  CR66  0  -0.138  -0.7222  0.0972   1.1912
 MNY  C15   C  CR66  0  -0.139   0.7221  0.0981   1.1935
 MNY  C16   C  CR6   0   0.428   1.4470  0.1220  -0.0514
 MNY  C22   C  CR6   0   0.359   1.4284  0.0769   2.4092
 MNY  C23   C  CR16  0  -0.312   0.6706  0.0550   3.6203
 MNY  C24   C  CR16  0  -0.312  -0.6783  0.0542   3.6182
 MNY  C25   C  CR6   0   0.359  -1.4324  0.0753   2.4046
 MNY  O16   O  O     0  -0.543   2.6984  0.1247  -0.0866
 MNY  O13   O  O     0  -0.544  -2.6945  0.1208  -0.0954
 MNY  O1    O  OH1   0  -0.635   2.7452  0.1695  -2.5935
 MNY  N22   N  NH2   0  -0.852   2.7630  0.0732   2.5307
 MNY  N25   N  NH2   0  -0.852  -2.7673  0.0680   2.5221
 MNY  O4    O  OH1   0  -0.635  -2.7334  0.1629  -2.6018
 MNY  HC5   H  HCR6  0   0.280  -1.2189  0.1973  -4.6671
 MNY  HC6   H  HCR6  0   0.280   1.2375  0.2009  -4.6628
 MNY  HC23  H  HCR6  0   0.288   1.2038  0.0382   4.5633
 MNY  HC24  H  HCR6  0   0.288  -1.2145  0.0365   4.5595
 MNY  HO1   H  HOH1  0   0.480   3.0677  0.1537  -1.6568
 MNY  H221  H  HNH2  0   0.405   3.1827  0.0742   3.4436
 MNY  H222  H  HNH2  0   0.420   3.3503  0.1048   1.7157
 MNY  H251  H  HNH2  0   0.420  -3.3524  0.1098   1.7059
 MNY  H252  H  HNH2  0   0.405  -3.1895  0.0832   3.4338
 MNY  HO4   H  HOH1  0   0.480  -3.0581  0.1474  -1.6658

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
 MNY  C1   C2    aromatic  1.401  0.020  1.401
 MNY  C1   C6    aromatic  1.401  0.020  1.401
 MNY  C1   O1    single    1.333  0.020  1.333
 MNY  C2   C3    aromatic  1.412  0.020  1.412
 MNY  C2   C16   single    1.462  0.020  1.462
 MNY  C3   C4    aromatic  1.401  0.020  1.401
 MNY  C3   C13   single    1.462  0.020  1.462
 MNY  C4   C5    aromatic  1.401  0.020  1.401
 MNY  C4   O4    single    1.333  0.020  1.333
 MNY  C5   C6    aromatic  1.373  0.020  1.373
 MNY  C5   HC5   single    0.930  0.020  1.080
 MNY  C6   HC6   single    0.930  0.020  1.080
 MNY  C13  C14   single    1.441  0.020  1.441
 MNY  C13  O13   double    1.252  0.020  1.252
 MNY  C14  C15   aromatic  1.444  0.020  1.444
 MNY  C14  C25   aromatic  1.406  0.020  1.406
 MNY  C15  C16   single    1.441  0.020  1.441
 MNY  C15  C22   aromatic  1.406  0.020  1.406
 MNY  C16  O16   double    1.252  0.020  1.252
 MNY  C22  C23   aromatic  1.429  0.020  1.429
 MNY  C22  N22   single    1.340  0.020  1.340
 MNY  C23  C24   aromatic  1.349  0.020  1.349
 MNY  C23  HC23  single    0.930  0.020  1.080
 MNY  C24  C25   aromatic  1.429  0.020  1.429
 MNY  C24  HC24  single    0.930  0.020  1.080
 MNY  C25  N25   single    1.340  0.020  1.340
 MNY  O1   HO1   single    0.850  0.020  0.980
 MNY  N22  H221  single    0.860  0.020  1.020
 MNY  N22  H222  single    0.860  0.020  1.020
 MNY  N25  H251  single    0.860  0.020  1.020
 MNY  N25  H252  single    0.860  0.020  1.020
 MNY  O4   HO4   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
 MNY  O1    C1   C6    117.93  3.000
 MNY  O1    C1   C2    123.14  3.000
 MNY  C6    C1   C2    118.94  3.000
 MNY  C16   C2   C3    120.37  3.000
 MNY  C16   C2   C1    119.57  3.000
 MNY  C3    C2   C1    120.06  3.000
 MNY  C13   C3   C4    119.56  3.000
 MNY  C13   C3   C2    120.37  3.000
 MNY  C4    C3   C2    120.07  3.000
 MNY  O4    C4   C5    117.95  3.000
 MNY  O4    C4   C3    123.11  3.000
 MNY  C5    C4   C3    118.94  3.000
 MNY  HC5   C5   C6    120.03  3.000
 MNY  HC5   C5   C4    118.99  3.000
 MNY  C6    C5   C4    120.98  3.000
 MNY  HC6   C6   C5    120.03  3.000
 MNY  HC6   C6   C1    118.97  3.000
 MNY  C5    C6   C1    121.01  3.000
 MNY  O13   C13  C14   121.83  3.000
 MNY  O13   C13  C3    118.66  3.000
 MNY  C14   C13  C3    119.51  3.000
 MNY  C25   C14  C15   120.24  3.000
 MNY  C25   C14  C13   119.64  3.000
 MNY  C15   C14  C13   120.12  3.000
 MNY  C22   C15  C16   119.64  3.000
 MNY  C22   C15  C14   120.25  3.000
 MNY  C16   C15  C14   120.12  3.000
 MNY  O16   C16  C15   121.82  3.000
 MNY  O16   C16  C2    118.66  3.000
 MNY  C15   C16  C2    119.51  3.000
 MNY  N22   C22  C23   116.82  3.000
 MNY  N22   C22  C15   125.36  3.000
 MNY  C23   C22  C15   117.82  3.000
 MNY  HC23  C23  C24   119.57  3.000
 MNY  HC23  C23  C22   118.49  3.000
 MNY  C24   C23  C22   121.94  3.000
 MNY  HC24  C24  C25   118.49  3.000
 MNY  HC24  C24  C23   119.57  3.000
 MNY  C25   C24  C23   121.94  3.000
 MNY  N25   C25  C24   116.82  3.000
 MNY  N25   C25  C14   125.37  3.000
 MNY  C24   C25  C14   117.82  3.000
 MNY  HO1   O1   C1    106.02  3.000
 MNY  H222  N22  H221  119.51  3.000
 MNY  H222  N22  C22   120.56  3.000
 MNY  H221  N22  C22   119.89  3.000
 MNY  H252  N25  H251  119.44  3.000
 MNY  H252  N25  C25   119.87  3.000
 MNY  H251  N25  C25   120.56  3.000
 MNY  HO4   O4   C4    106.00  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
 MNY  CONST_01  C4    C3   C2   C1     0.00  0.0  0
 MNY  CONST_02  C4    C5   C6   C1     0.00  0.0  0
 MNY  CONST_03  C5    C6   C1   C2     0.00  0.0  0
 MNY  CONST_04  C5    C4   C3   C2     0.00  0.0  0
 MNY  CONST_05  C6    C1   C2   C3     0.00  0.0  0
 MNY  CONST_06  C6    C5   C4   C3     0.00  0.0  0
 MNY  CONST_07  C23   C22  C15  C14    0.00  0.0  0
 MNY  CONST_08  C23   C24  C25  C14    0.00  0.0  0
 MNY  CONST_09  C24   C25  C14  C15    0.00  0.0  0
 MNY  CONST_10  C24   C23  C22  C15    0.00  0.0  0
 MNY  CONST_11  C25   C14  C15  C22    0.00  0.0  0
 MNY  CONST_12  C25   C24  C23  C22    0.00  0.0  0
 MNY  CONST_13  O4    C4   C3   C2   180.00  0.0  0
 MNY  CONST_14  O1    C1   C2   C3   180.00  0.0  0
 MNY  CONST_15  O1    C1   C6   C5   180.00  0.0  0
 MNY  CONST_16  O4    C4   C5   C6   180.00  0.0  0
 MNY  CONST_17  O4    C4   C3   C13    0.00  0.0  0
 MNY  CONST_18  N25   C25  C14  C13    0.00  0.0  0
 MNY  CONST_19  N22   C22  C15  C14  180.00  0.0  0
 MNY  CONST_20  N25   C25  C14  C15  180.00  0.0  0
 MNY  CONST_21  O1    C1   C2   C16    0.00  0.0  0
 MNY  CONST_22  N22   C22  C15  C16    0.00  0.0  0
 MNY  CONST_23  N25   C25  C24  C23  180.00  0.0  0
 MNY  CONST_24  N22   C22  C23  C24  180.00  0.0  0
 MNY  CONST_25  HC5   C5   C6   C1   180.00  0.0  0
 MNY  CONST_26  HC6   C6   C1   C2   180.00  0.0  0
 MNY  CONST_27  HC24  C24  C25  C14  180.00  0.0  0
 MNY  CONST_28  HC23  C23  C22  C15  180.00  0.0  0
 MNY  CONST_29  H251  N25  C25  C14    0.00  0.0  0
 MNY  CONST_30  H252  N25  C25  C14  180.00  0.0  0
 MNY  CONST_31  H221  N22  C22  C15  180.00  0.0  0
 MNY  CONST_32  H222  N22  C22  C15    0.00  0.0  0

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
 MNY  plan-1  C1    0.020
 MNY  plan-1  C2    0.020
 MNY  plan-1  C3    0.020
 MNY  plan-1  C4    0.020
 MNY  plan-1  C5    0.020
 MNY  plan-1  C6    0.020
 MNY  plan-1  C13   0.020
 MNY  plan-1  C14   0.020
 MNY  plan-1  C15   0.020
 MNY  plan-1  C16   0.020
 MNY  plan-1  C22   0.020
 MNY  plan-1  C23   0.020
 MNY  plan-1  C24   0.020
 MNY  plan-1  C25   0.020
 MNY  plan-1  O16   0.020
 MNY  plan-1  O13   0.020
 MNY  plan-1  O1    0.020
 MNY  plan-1  N22   0.020
 MNY  plan-1  N25   0.020
 MNY  plan-1  O4    0.020
 MNY  plan-1  HC5   0.020
 MNY  plan-1  HC6   0.020
 MNY  plan-1  HC23  0.020
 MNY  plan-1  HC24  0.020
 MNY  plan-2  C22   0.020
 MNY  plan-2  N22   0.020
 MNY  plan-2  H221  0.020
 MNY  plan-2  H222  0.020
 MNY  plan-3  C25   0.020
 MNY  plan-3  N25   0.020
 MNY  plan-3  H251  0.020
 MNY  plan-3  H252  0.020

