# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 23:41:35 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: [8-(azaniumylmethyl)anthracen-1-yl]methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]Cc1cccc2cc3cccc(C[NH3+])c3cc12
#
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
 D5B  D5B  '[8-(azaniumylmethyl)anthracen-1-yl]methylazanium'  ligand  36  18  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D5B
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
 D5B  C1    C  CR16  0  -0.293   3.6376  -0.1350  -0.3019
 D5B  C2    C  CR16  0  -0.248   3.6229  -1.5521  -0.3254
 D5B  C3    C  CR16  0  -0.304   2.4435  -2.2198  -0.2341
 D5B  C5    C  CR66  0   0.175   1.2236  -0.0794  -0.1064
 D5B  C6    C  CR6   0   0.080   2.4884   0.5925  -0.1916
 D5B  C7    C  CR16  0  -0.401   0.0028  -2.1854  -0.0352
 D5B  C8    C  CR66  0   0.117  -1.2074  -1.5078   0.0647
 D5B  C9    C  CR66  0   0.175  -1.2120  -0.0773   0.0722
 D5B  C11   C  CR16  0  -0.304  -2.4381  -2.2161   0.1610
 D5B  C12   C  CR16  0  -0.248  -3.6157  -1.5467   0.2620
 D5B  C13   C  CR16  0  -0.293  -3.6264  -0.1293   0.2632
 D5B  C14   C  CR6   0   0.080  -2.4750   0.5966   0.1677
 D5B  N1    N  NT3   1  -0.774   2.4856   2.5852   1.2609
 D5B  N2    N  NT3   1  -0.774  -2.4623   2.6147  -1.2490
 D5B  C4    C  CR66  0   0.117   1.2150  -1.5097  -0.1240
 D5B  C10   C  CR16  0  -0.489   0.0067   0.5958  -0.0111
 D5B  C15   C  CH2   0  -0.452   2.5796   2.0860  -0.1437
 D5B  C16   C  CH2   0  -0.452  -2.5612   2.0910   0.1463
 D5B  H1    H  HCR6  0   0.274   4.5885   0.3787  -0.3761
 D5B  H2    H  HCR6  0   0.271   4.5560  -2.0911  -0.4153
 D5B  H3    H  HCR6  0   0.268   2.4183  -3.3022  -0.2471
 D5B  H7    H  HCR6  0   0.268   0.0012  -3.2693  -0.0443
 D5B  H11   H  HCR6  0   0.268  -2.4162  -3.2987   0.1556
 D5B  H12   H  HCR6  0   0.271  -4.5505  -2.0844   0.3412
 D5B  H13   H  HCR6  0   0.274  -4.5760   0.3857   0.3445
 D5B  HN11  H  HNT3  0   0.476   3.2382   2.2140   1.8410
 D5B  HN12  H  HNT3  0   0.484   2.5546   3.6028   1.2988
 D5B  HN13  H  HNT3  0   0.472   1.6080   2.3301   1.7137
 D5B  HN23  H  HNT3  0   0.484  -2.5292   3.6329  -1.2693
 D5B  HN22  H  HNT3  0   0.472  -1.5840   2.3659  -1.7037
 D5B  HN21  H  HNT3  0   0.476  -3.2138   2.2547  -1.8376
 D5B  H10   H  HCR6  0   0.231   0.0087   1.6779  -0.0016
 D5B  H151  H  HCH2  0   0.335   3.5375   2.4296  -0.5249
 D5B  H152  H  HCH2  0   0.314   1.8003   2.5899  -0.7112
 D5B  H161  H  HCH2  0   0.335  -3.5187   2.4313   0.5315
 D5B  H162  H  HCH2  0   0.314  -1.7813   2.5821   0.7241

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
 D5B  N2   C16   single    1.494  0.020  1.494
 D5B  C2   C3    aromatic  1.358  0.020  1.358
 D5B  C2   C1    aromatic  1.417  0.020  1.417
 D5B  C3   C4    aromatic  1.423  0.020  1.423
 D5B  C4   C7    aromatic  1.391  0.020  1.391
 D5B  C4   C5    aromatic  1.430  0.020  1.430
 D5B  C1   C6    aromatic  1.365  0.020  1.365
 D5B  C7   C8    aromatic  1.391  0.020  1.391
 D5B  C5   C6    aromatic  1.435  0.020  1.435
 D5B  C5   C10   aromatic  1.395  0.020  1.395
 D5B  C6   C15   single    1.497  0.020  1.497
 D5B  C10  C9    aromatic  1.395  0.020  1.395
 D5B  C8   C9    aromatic  1.431  0.020  1.431
 D5B  C8   C11   aromatic  1.423  0.020  1.423
 D5B  C15  N1    single    1.494  0.020  1.494
 D5B  C9   C14   aromatic  1.435  0.020  1.435
 D5B  C11  C12   aromatic  1.358  0.020  1.358
 D5B  C16  C14   single    1.497  0.020  1.497
 D5B  C14  C13   aromatic  1.364  0.020  1.364
 D5B  C12  C13   aromatic  1.417  0.020  1.417
 D5B  C1   H1    single    0.930  0.020  1.080
 D5B  C2   H2    single    0.930  0.020  1.080
 D5B  C3   H3    single    0.930  0.020  1.080
 D5B  C7   H7    single    0.930  0.020  1.080
 D5B  C11  H11   single    0.930  0.020  1.080
 D5B  C12  H12   single    0.930  0.020  1.080
 D5B  C13  H13   single    0.930  0.020  1.080
 D5B  N1   HN11  single    0.890  0.020  1.040
 D5B  N1   HN12  single    0.890  0.020  1.040
 D5B  N1   HN13  single    0.890  0.020  1.040
 D5B  N2   HN23  single    0.890  0.020  1.040
 D5B  N2   HN22  single    0.890  0.020  1.040
 D5B  N2   HN21  single    0.890  0.020  1.040
 D5B  C10  H10   single    0.930  0.020  1.080
 D5B  C15  H151  single    0.970  0.020  1.090
 D5B  C15  H152  single    0.970  0.020  1.090
 D5B  C16  H161  single    0.970  0.020  1.090
 D5B  C16  H162  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
 D5B  H1    C1   C6    119.47  3.000
 D5B  H1    C1   C2    118.82  3.000
 D5B  C6    C1   C2    121.71  3.000
 D5B  H2    C2   C3    120.65  3.000
 D5B  H2    C2   C1    119.39  3.000
 D5B  C3    C2   C1    119.96  3.000
 D5B  H3    C3   C4    118.66  3.000
 D5B  H3    C3   C2    120.71  3.000
 D5B  C4    C3   C2    120.63  3.000
 D5B  C10   C5   C4    118.66  3.000
 D5B  C10   C5   C6    123.12  3.000
 D5B  C4    C5   C6    118.22  3.000
 D5B  C15   C6   C5    121.26  3.000
 D5B  C15   C6   C1    118.89  3.000
 D5B  C5    C6   C1    119.84  3.000
 D5B  H7    C7   C4    119.12  3.000
 D5B  H7    C7   C8    119.11  3.000
 D5B  C4    C7   C8    121.77  3.000
 D5B  C11   C8   C9    119.64  3.000
 D5B  C11   C8   C7    120.99  3.000
 D5B  C9    C8   C7    119.37  3.000
 D5B  C10   C9   C14   123.12  3.000
 D5B  C14   C9   C8    118.23  3.000
 D5B  C10   C9   C8    118.65  3.000
 D5B  H11   C11  C12   120.71  3.000
 D5B  H11   C11  C8    118.67  3.000
 D5B  C12   C11  C8    120.62  3.000
 D5B  H12   C12  C13   119.38  3.000
 D5B  H12   C12  C11   120.65  3.000
 D5B  C13   C12  C11   119.97  3.000
 D5B  H13   C13  C14   119.48  3.000
 D5B  H13   C13  C12   118.82  3.000
 D5B  C14   C13  C12   121.70  3.000
 D5B  C16   C14  C13   118.91  3.000
 D5B  C13   C14  C9    119.84  3.000
 D5B  C16   C14  C9    121.24  3.000
 D5B  HN13  N1   HN12  106.92  3.000
 D5B  HN13  N1   HN11  106.94  3.000
 D5B  HN12  N1   HN11  106.97  3.000
 D5B  HN13  N1   C15   112.83  3.000
 D5B  HN12  N1   C15   111.34  3.000
 D5B  HN11  N1   C15   111.51  3.000
 D5B  HN21  N2   HN22  106.92  3.000
 D5B  HN21  N2   HN23  106.99  3.000
 D5B  HN22  N2   HN23  106.92  3.000
 D5B  HN21  N2   C16   111.50  3.000
 D5B  HN22  N2   C16   112.83  3.000
 D5B  HN23  N2   C16   111.35  3.000
 D5B  C7    C4   C5    119.36  3.000
 D5B  C5    C4   C3    119.64  3.000
 D5B  C7    C4   C3    120.99  3.000
 D5B  H10   C10  C9    118.92  3.000
 D5B  H10   C10  C5    118.89  3.000
 D5B  C9    C10  C5    122.19  3.000
 D5B  H152  C15  H151  107.58  3.000
 D5B  H152  C15  N1    106.90  3.000
 D5B  H151  C15  N1    106.24  3.000
 D5B  H152  C15  C6    113.70  3.000
 D5B  H151  C15  C6    110.97  3.000
 D5B  N1    C15  C6    111.08  3.000
 D5B  H162  C16  H161  107.58  3.000
 D5B  H162  C16  N2    106.88  3.000
 D5B  H161  C16  N2    106.24  3.000
 D5B  H162  C16  C14   113.69  3.000
 D5B  H161  C16  C14   111.00  3.000
 D5B  N2    C16  C14   111.07  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
 D5B  CONST_01  C4    C3   C2   C1     0.00   0.0  0
 D5B  CONST_02  C4    C5   C6   C1     0.00   0.0  0
 D5B  CONST_03  C10   C5   C6   C1   180.00   0.0  0
 D5B  CONST_04  C7    C4   C3   C2   180.00   0.0  0
 D5B  CONST_05  C5    C4   C3   C2     0.00   0.0  0
 D5B  CONST_06  C5    C6   C1   C2     0.00   0.0  0
 D5B  CONST_07  C6    C1   C2   C3     0.00   0.0  0
 D5B  CONST_08  C8    C7   C4   C3   180.00   0.0  0
 D5B  CONST_09  C6    C5   C4   C3     0.00   0.0  0
 D5B  CONST_10  C10   C5   C4   C3   180.00   0.0  0
 D5B  CONST_11  C8    C7   C4   C5     0.00   0.0  0
 D5B  CONST_12  C8    C9   C10  C5     0.00   0.0  0
 D5B  CONST_13  C14   C9   C10  C5   180.00   0.0  0
 D5B  CONST_14  C7    C4   C5   C6   180.00   0.0  0
 D5B  CONST_15  C9    C10  C5   C6   180.00   0.0  0
 D5B  CONST_16  C10   C5   C4   C7     0.00   0.0  0
 D5B  CONST_17  C10   C9   C8   C7     0.00   0.0  0
 D5B  CONST_18  C14   C9   C8   C7   180.00   0.0  0
 D5B  CONST_19  C12   C11  C8   C7   180.00   0.0  0
 D5B  CONST_20  C13   C14  C9   C8     0.00   0.0  0
 D5B  CONST_21  C13   C12  C11  C8     0.00   0.0  0
 D5B  CONST_22  C4    C5   C10  C9     0.00   0.0  0
 D5B  CONST_23  C4    C7   C8   C9     0.00   0.0  0
 D5B  CONST_24  C12   C11  C8   C9     0.00   0.0  0
 D5B  CONST_25  C12   C13  C14  C9     0.00   0.0  0
 D5B  CONST_26  C4    C7   C8   C11  180.00   0.0  0
 D5B  CONST_27  C10   C9   C8   C11  180.00   0.0  0
 D5B  CONST_28  C14   C9   C8   C11    0.00   0.0  0
 D5B  CONST_29  C14   C13  C12  C11    0.00   0.0  0
 D5B  CONST_30  C10   C9   C14  C13  180.00   0.0  0
 D5B  CONST_31  C15   C6   C1   C2   180.00   0.0  0
 D5B  CONST_32  C16   C14  C9   C8   180.00   0.0  0
 D5B  CONST_33  C16   C14  C13  C12  180.00   0.0  0
 D5B  CONST_34  C15   C6   C5   C4   180.00   0.0  0
 D5B  CONST_35  C15   C6   C5   C10    0.00   0.0  0
 D5B  CONST_36  C16   C14  C9   C10    0.00   0.0  0
 D5B  CONST_37  H3    C3   C2   C1   180.00   0.0  0
 D5B  CONST_38  H1    C1   C2   C3   180.00   0.0  0
 D5B  CONST_39  H7    C7   C4   C3     0.00   0.0  0
 D5B  CONST_40  H2    C2   C1   C6   180.00   0.0  0
 D5B  CONST_41  H10   C10  C5   C6     0.00   0.0  0
 D5B  CONST_42  H11   C11  C8   C7     0.00   0.0  0
 D5B  CONST_43  H12   C12  C11  C8   180.00   0.0  0
 D5B  CONST_44  H13   C13  C14  C9   180.00   0.0  0
 D5B  Var_01    N1    C15  C6   C1   -99.40  30.0  2
 D5B  Var_02    N2    C16  C14  C9    79.73  30.0  2
 D5B  Var_03    HN11  N1   C15  C6    60.17  30.0  3
 D5B  Var_04    HN23  N2   C16  C14  179.48  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
 D5B  plan-1  C1   0.020
 D5B  plan-1  C2   0.020
 D5B  plan-1  C3   0.020
 D5B  plan-1  C5   0.020
 D5B  plan-1  C6   0.020
 D5B  plan-1  C7   0.020
 D5B  plan-1  C8   0.020
 D5B  plan-1  C9   0.020
 D5B  plan-1  C11  0.020
 D5B  plan-1  C12  0.020
 D5B  plan-1  C13  0.020
 D5B  plan-1  C14  0.020
 D5B  plan-1  C4   0.020
 D5B  plan-1  C10  0.020
 D5B  plan-1  C15  0.020
 D5B  plan-1  C16  0.020
 D5B  plan-1  H1   0.020
 D5B  plan-1  H2   0.020
 D5B  plan-1  H3   0.020
 D5B  plan-1  H7   0.020
 D5B  plan-1  H11  0.020
 D5B  plan-1  H12  0.020
 D5B  plan-1  H13  0.020
 D5B  plan-1  H10  0.020

