# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 15:38:40 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCNC(=O)c1cccc2c(N)c3cccc(F)c3nc12
#
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
 DA7  DA7  9-amino-N-[2-(dimethylamino)ethyl]-5-fluoroacridine-4-carboxamide  ligand  43  24  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_DA7
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
 DA7  C8    C  CR16  0  -0.327   0.6401   0.9951  -3.9601
 DA7  C7    C  CR16  0  -0.252   1.9133   1.4538  -3.7868
 DA7  C6    C  CR16  0  -0.425   2.5270   1.4055  -2.5151
 DA7  C5    C  CR6   0   0.507   1.8333   0.8935  -1.4681
 DA7  F     F  F     0  -0.304   2.3933   0.8370  -0.2536
 DA7  N10   N  N     0  -0.591  -0.0855  -0.0866  -0.5002
 DA7  C4    C  CR6   0  -0.126  -1.9781  -1.0628   0.5889
 DA7  C3    C  CR16  0  -0.290  -3.2759  -1.4963   0.4988
 DA7  C2    C  CR16  0  -0.243  -3.9986  -1.4542  -0.7056
 DA7  C1    C  CR16  0  -0.306  -3.4034  -0.9796  -1.8370
 DA7  C13   C  CR66  0   0.027  -0.0936   0.4624  -2.8705
 DA7  C14   C  CR66  0   0.047   0.5052   0.4005  -1.5876
 DA7  C12   C  CR66  0   0.243  -1.3358  -0.5370  -0.5877
 DA7  C11   C  CR66  0   0.015  -2.0679  -0.5162  -1.8143
 DA7  C9    C  CR6   0   0.439  -1.4249  -0.0267  -2.9878
 DA7  N9    N  NH2   0  -0.852  -2.0492  -0.0150  -4.1642
 DA7  C15   C  C     0   0.546  -1.3312  -1.2056   1.9449
 DA7  O15   O  O     0  -0.506  -1.9797  -1.6516   2.8883
 DA7  N16   N  NH1   0  -0.670  -0.0449  -0.8599   2.0504
 DA7  C17   C  CH2   0  -0.300   0.7092  -0.9988   3.2721
 DA7  C18   C  CH2   0  -0.268   0.6156   0.2418   4.1584
 DA7  N19   N  NT    0  -0.411   1.4431   0.1280   5.3438
 DA7  C20   C  CH3   0  -0.518   1.6822   1.4212   5.9481
 DA7  C21   C  CH3   0  -0.526   0.8950  -0.7942   6.3165
 DA7  H8    H  HCR6  0   0.253   0.2084   1.0506  -4.9504
 DA7  H7    H  HCR6  0   0.274   2.4642   1.8591  -4.6238
 DA7  H6    H  HCR6  0   0.288   3.5357   1.7713  -2.3744
 DA7  H3    H  HCR6  0   0.267  -3.7579  -1.8864   1.3845
 DA7  H2    H  HCR6  0   0.267  -5.0216  -1.8027  -0.7317
 DA7  H1    H  HCR6  0   0.255  -3.9868  -0.9634  -2.7480
 DA7  HN91  H  HNH2  0   0.424  -1.5904   0.2828  -5.0058
 DA7  HN92  H  HNH2  0   0.423  -2.9604  -0.4147  -4.2954
 DA7  H16   H  HNH1  0   0.415   0.3869  -0.4695   1.2141
 DA7  H171  H  HCH2  0   0.243   1.7538  -1.1672   3.0062
 DA7  H172  H  HCH2  0   0.238   0.3636  -1.8861   3.8014
 DA7  H181  H  HCH2  0   0.198  -0.4404   0.4420   4.4069
 DA7  H182  H  HCH2  0   0.229   0.9692   1.0984   3.5787
 DA7  H201  H  HCH3  0   0.231   2.3583   1.3146   6.7977
 DA7  H202  H  HCH3  0   0.233   2.1546   2.0915   5.2286
 DA7  H203  H  HCH3  0   0.191   0.7656   1.9106   6.3132
 DA7  H211  H  HCH3  0   0.235   0.7900  -1.7949   5.8977
 DA7  H212  H  HCH3  0   0.234   1.5678  -0.8715   7.1716
 DA7  H213  H  HCH3  0   0.192  -0.0929  -0.4842   6.6938

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
 DA7  C8   C7    aromatic  1.364  0.020  1.364
 DA7  C8   C13   aromatic  1.418  0.020  1.418
 DA7  C8   H8    single    0.930  0.020  1.080
 DA7  C7   C6    aromatic  1.413  0.020  1.413
 DA7  C7   H7    single    0.930  0.020  1.080
 DA7  C6   C5    aromatic  1.356  0.020  1.356
 DA7  C6   H6    single    0.930  0.020  1.080
 DA7  C5   F     single    1.339  0.020  1.339
 DA7  C5   C14   aromatic  1.422  0.020  1.422
 DA7  N10  C14   aromatic  1.330  0.020  1.330
 DA7  N10  C12   aromatic  1.332  0.020  1.332
 DA7  C4   C3    aromatic  1.371  0.020  1.371
 DA7  C4   C12   aromatic  1.440  0.020  1.440
 DA7  C4   C15   single    1.509  0.020  1.509
 DA7  C3   C2    aromatic  1.405  0.020  1.405
 DA7  C3   H3    single    0.930  0.020  1.080
 DA7  C2   C1    aromatic  1.364  0.020  1.364
 DA7  C2   H2    single    0.930  0.020  1.080
 DA7  C1   C11   aromatic  1.414  0.020  1.414
 DA7  C1   H1    single    0.930  0.020  1.080
 DA7  C13  C14   aromatic  1.417  0.020  1.417
 DA7  C13  C9    aromatic  1.423  0.020  1.423
 DA7  C12  C11   aromatic  1.429  0.020  1.429
 DA7  C11  C9    aromatic  1.425  0.020  1.425
 DA7  C9   N9    single    1.332  0.020  1.332
 DA7  N9   HN91  single    0.860  0.020  1.020
 DA7  N9   HN92  single    0.860  0.020  1.020
 DA7  C15  O15   double    1.229  0.020  1.229
 DA7  C15  N16   single    1.336  0.020  1.336
 DA7  N16  C17   single    1.442  0.020  1.442
 DA7  N16  H16   single    0.860  0.020  1.020
 DA7  C17  C18   single    1.528  0.020  1.528
 DA7  C17  H171  single    0.970  0.020  1.090
 DA7  C17  H172  single    0.970  0.020  1.090
 DA7  C18  N19   single    1.450  0.020  1.450
 DA7  C18  H181  single    0.970  0.020  1.090
 DA7  C18  H182  single    0.970  0.020  1.090
 DA7  N19  C20   single    1.447  0.020  1.447
 DA7  N19  C21   single    1.448  0.020  1.448
 DA7  C20  H201  single    0.970  0.020  1.090
 DA7  C20  H202  single    0.970  0.020  1.090
 DA7  C20  H203  single    0.970  0.020  1.090
 DA7  C21  H211  single    0.970  0.020  1.090
 DA7  C21  H212  single    0.970  0.020  1.090
 DA7  C21  H213  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
 DA7  H8    C8   C13   121.09  3.000
 DA7  H8    C8   C7    118.13  3.000
 DA7  C13   C8   C7    120.78  3.000
 DA7  H7    C7   C6    119.24  3.000
 DA7  H7    C7   C8    120.21  3.000
 DA7  C6    C7   C8    120.55  3.000
 DA7  H6    C6   C5    120.26  3.000
 DA7  H6    C6   C7    120.69  3.000
 DA7  C5    C6   C7    119.05  3.000
 DA7  C14   C5   F     116.90  3.000
 DA7  C14   C5   C6    122.94  3.000
 DA7  F     C5   C6    120.16  3.000
 DA7  C12   N10  C14   119.15  3.000
 DA7  C15   C4   C12   125.28  3.000
 DA7  C15   C4   C3    115.77  3.000
 DA7  C12   C4   C3    118.94  3.000
 DA7  H3    C3   C2    118.92  3.000
 DA7  H3    C3   C4    118.83  3.000
 DA7  C2    C3   C4    122.25  3.000
 DA7  H2    C2   C1    120.34  3.000
 DA7  H2    C2   C3    119.85  3.000
 DA7  C1    C2   C3    119.81  3.000
 DA7  H1    C1   C11   121.20  3.000
 DA7  H1    C1   C2    117.93  3.000
 DA7  C11   C1   C2    120.87  3.000
 DA7  C9    C13  C14   117.06  3.000
 DA7  C9    C13  C8    123.37  3.000
 DA7  C14   C13  C8    119.58  3.000
 DA7  C13   C14  N10   124.64  3.000
 DA7  C13   C14  C5    117.11  3.000
 DA7  N10   C14  C5    118.25  3.000
 DA7  C11   C12  C4    118.58  3.000
 DA7  C11   C12  N10   122.18  3.000
 DA7  C4    C12  N10   119.24  3.000
 DA7  C9    C11  C12   118.74  3.000
 DA7  C9    C11  C1    121.71  3.000
 DA7  C12   C11  C1    119.54  3.000
 DA7  N9    C9   C11   121.26  3.000
 DA7  N9    C9   C13   120.55  3.000
 DA7  C11   C9   C13   118.19  3.000
 DA7  HN92  N9   HN91  115.06  3.000
 DA7  HN92  N9   C9    122.51  3.000
 DA7  HN91  N9   C9    121.94  3.000
 DA7  N16   C15  O15   122.78  3.000
 DA7  N16   C15  C4    117.33  3.000
 DA7  O15   C15  C4    119.87  3.000
 DA7  H16   N16  C17   120.70  3.000
 DA7  H16   N16  C15   116.25  3.000
 DA7  C17   N16  C15   123.05  3.000
 DA7  H172  C17  H171  107.24  3.000
 DA7  H172  C17  C18   111.10  3.000
 DA7  H171  C17  C18   108.99  3.000
 DA7  H172  C17  N16   108.91  3.000
 DA7  H171  C17  N16   108.01  3.000
 DA7  C18   C17  N16   112.41  3.000
 DA7  H182  C18  H181  106.67  3.000
 DA7  H182  C18  N19   108.09  3.000
 DA7  H181  C18  N19   112.11  3.000
 DA7  H182  C18  C17   107.99  3.000
 DA7  H181  C18  C17   109.68  3.000
 DA7  N19   C18  C17   112.06  3.000
 DA7  C21   N19  C20   110.55  3.000
 DA7  C21   N19  C18   112.53  3.000
 DA7  C20   N19  C18   111.44  3.000
 DA7  H203  C20  H202  107.82  3.000
 DA7  H203  C20  H201  107.52  3.000
 DA7  H202  C20  H201  107.77  3.000
 DA7  H203  C20  N19   113.45  3.000
 DA7  H202  C20  N19   110.19  3.000
 DA7  H201  C20  N19   109.89  3.000
 DA7  H213  C21  H212  107.72  3.000
 DA7  H213  C21  H211  107.66  3.000
 DA7  H212  C21  H211  107.19  3.000
 DA7  H213  C21  N19   112.96  3.000
 DA7  H212  C21  N19   109.78  3.000
 DA7  H211  C21  N19   111.29  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
 DA7  CONST_01  C5    C6   C7   C8      0.00   0.0  0
 DA7  CONST_02  C5    C14  C13  C8      0.00   0.0  0
 DA7  CONST_03  N10   C14  C13  C8    180.00   0.0  0
 DA7  CONST_04  C11   C9   C13  C8    180.00   0.0  0
 DA7  CONST_05  C14   C13  C8   C7      0.00   0.0  0
 DA7  CONST_06  C9    C13  C8   C7    180.00   0.0  0
 DA7  CONST_07  C14   C5   C6   C7      0.00   0.0  0
 DA7  CONST_08  C13   C8   C7   C6      0.00   0.0  0
 DA7  CONST_09  N10   C14  C5   C6    180.00   0.0  0
 DA7  CONST_10  C13   C14  C5   C6      0.00   0.0  0
 DA7  CONST_11  C12   N10  C14  C5    180.00   0.0  0
 DA7  CONST_12  C9    C13  C14  C5    180.00   0.0  0
 DA7  CONST_13  C9    C13  C14  N10     0.00   0.0  0
 DA7  CONST_14  C3    C4   C12  N10   180.00   0.0  0
 DA7  CONST_15  C1    C11  C12  N10   180.00   0.0  0
 DA7  CONST_16  C9    C11  C12  N10     0.00   0.0  0
 DA7  CONST_17  C1    C2   C3   C4      0.00   0.0  0
 DA7  CONST_18  C14   N10  C12  C4    180.00   0.0  0
 DA7  CONST_19  C1    C11  C12  C4      0.00   0.0  0
 DA7  CONST_20  C9    C11  C12  C4    180.00   0.0  0
 DA7  CONST_21  C11   C12  C4   C3      0.00   0.0  0
 DA7  CONST_22  C11   C1   C2   C3      0.00   0.0  0
 DA7  CONST_23  C12   C4   C3   C2      0.00   0.0  0
 DA7  CONST_24  C12   C11  C1   C2      0.00   0.0  0
 DA7  CONST_25  C9    C11  C1   C2    180.00   0.0  0
 DA7  CONST_26  C13   C9   C11  C1    180.00   0.0  0
 DA7  CONST_27  C12   N10  C14  C13     0.00   0.0  0
 DA7  CONST_28  C12   C11  C9   C13     0.00   0.0  0
 DA7  CONST_29  C11   C12  N10  C14     0.00   0.0  0
 DA7  CONST_30  C11   C9   C13  C14     0.00   0.0  0
 DA7  CONST_31  N9    C9   C13  C8      0.00   0.0  0
 DA7  CONST_32  F     C5   C6   C7    180.00   0.0  0
 DA7  CONST_33  N10   C14  C5   F       0.00   0.0  0
 DA7  CONST_34  C13   C14  C5   F     180.00   0.0  0
 DA7  CONST_35  C15   C4   C12  N10     0.00   0.0  0
 DA7  CONST_36  C15   C4   C3   C2    180.00   0.0  0
 DA7  CONST_37  N9    C9   C11  C1      0.00   0.0  0
 DA7  CONST_38  N9    C9   C13  C14   180.00   0.0  0
 DA7  CONST_39  N9    C9   C11  C12   180.00   0.0  0
 DA7  CONST_40  C15   C4   C12  C11   180.00   0.0  0
 DA7  CONST_41  H6    C6   C7   C8    180.00   0.0  0
 DA7  CONST_42  H8    C8   C7   C6    180.00   0.0  0
 DA7  CONST_43  H7    C7   C6   C5    180.00   0.0  0
 DA7  CONST_44  H2    C2   C3   C4    180.00   0.0  0
 DA7  CONST_45  H1    C1   C2   C3    180.00   0.0  0
 DA7  CONST_46  H3    C3   C2   C1    180.00   0.0  0
 DA7  CONST_47  HN91  N9   C9   C13     0.00   0.0  0
 DA7  CONST_48  HN92  N9   C9   C13   180.00   0.0  0
 DA7  CONST_49  C17   N16  C15  C4    180.00   0.0  0
 DA7  CONST_50  H16   N16  C15  C4      0.00   0.0  0
 DA7  CONST_51  C17   N16  C15  O15     0.00   0.0  0
 DA7  Var_01    O15   C15  C4   C3     -2.02  30.0  2
 DA7  Var_02    C18   C17  N16  C15   -89.20  30.0  3
 DA7  Var_03    N19   C18  C17  N16  -176.37  30.0  3
 DA7  Var_04    C20   N19  C18  C17   162.02  30.0  3
 DA7  Var_05    H201  C20  N19  C18  -176.35  30.0  3
 DA7  Var_06    H211  C21  N19  C18    59.55  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
 DA7  plan-1  C8    0.020
 DA7  plan-1  C7    0.020
 DA7  plan-1  C6    0.020
 DA7  plan-1  C5    0.020
 DA7  plan-1  F     0.020
 DA7  plan-1  N10   0.020
 DA7  plan-1  C4    0.020
 DA7  plan-1  C3    0.020
 DA7  plan-1  C2    0.020
 DA7  plan-1  C1    0.020
 DA7  plan-1  C13   0.020
 DA7  plan-1  C14   0.020
 DA7  plan-1  C12   0.020
 DA7  plan-1  C11   0.020
 DA7  plan-1  C9    0.020
 DA7  plan-1  N9    0.020
 DA7  plan-1  C15   0.020
 DA7  plan-1  H8    0.020
 DA7  plan-1  H7    0.020
 DA7  plan-1  H6    0.020
 DA7  plan-1  H3    0.020
 DA7  plan-1  H2    0.020
 DA7  plan-1  H1    0.020
 DA7  plan-2  C4    0.020
 DA7  plan-2  C15   0.020
 DA7  plan-2  O15   0.020
 DA7  plan-2  N16   0.020
 DA7  plan-2  C17   0.020
 DA7  plan-2  H16   0.020
 DA7  plan-3  C9    0.020
 DA7  plan-3  N9    0.020
 DA7  plan-3  HN91  0.020
 DA7  plan-3  HN92  0.020

