# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 07:32:55 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(Nc2c3CCCCc3nc4ccc(Cl)cc24)cc1Cl
#
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
 5UV  5UV  7-chloranyl-~{N}-(3-chloranyl-4-fluoranyl-phenyl)-1,2,3,4-tetrahydroacridin-9-amine  ligand  39  24  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5UV
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
 5UV  C10   C   CR6   0   0.319  -1.4301   0.3662   0.3005
 5UV  C13   C   CR16  0  -0.302   3.5281  -1.5782  -0.8409
 5UV  C15   C   CR6   0  -0.038   1.6156  -2.8485  -0.1681
 5UV  C17   C   CR16  0  -0.279  -1.3683   0.0722  -1.0624
 5UV  C21   C   CH2   0  -0.515   1.0857   3.2292   0.9191
 5UV  C22   C   CH2   0  -0.508   3.8576   3.1197  -0.1489
 5UV  C24   C   CH2   0  -0.451   3.0145   4.3842  -0.1985
 5UV  C01   C   CR6   0   0.346   0.9877   0.7500   0.5502
 5UV  C02   C   CR66  0   0.057   1.5935  -0.4695   0.1382
 5UV  C03   C   CR6   0  -0.025   1.7126   1.9230   0.4984
 5UV  N04   N   N     0  -0.471   3.5818   0.7668  -0.4799
 5UV  C05   C   CR6   0   0.179   3.0288   1.8689  -0.0380
 5UV  C06   C   CR66  0   0.168   2.8997  -0.3927  -0.3936
 5UV  N07   N   NH1   0  -0.781  -0.3144   0.7377   1.0434
 5UV  C08   C   CR6   0  -0.213  -3.7994  -0.0687   0.2525
 5UV  C09   C   CR16  0  -0.292  -2.6623   0.2889   0.9535
 5UV  C11   C   CR16  0  -0.266   0.9658  -1.7280   0.2660
 5UV  C12   C   CR6   0   0.579  -3.7206  -0.3734  -1.0958
 5UV  C14   C   CR16  0  -0.406  -2.5102  -0.3050  -1.7515
 5UV  CL16  CL  CL    0  -0.092  -5.3242  -0.1561   1.0506
 5UV  F18   F   F     0  -0.300  -4.8282  -0.7259  -1.7586
 5UV  C19   C   CR16  0  -0.223   2.9016  -2.7875  -0.7381
 5UV  C23   C   CH2   0  -0.445   2.0622   4.3979   0.9845
 5UV  H1    H   HCR6  0   0.270   4.5234  -1.5085  -1.2602
 5UV  H2    H   HCR6  0   0.285  -0.4359   0.1444  -1.6048
 5UV  H3    H   HCH2  0   0.258   0.2819   3.4641   0.2129
 5UV  H4    H   HCH2  0   0.253   0.6023   3.1290   1.8946
 5UV  H5    H   HCH2  0   0.256   4.5048   3.0312  -1.0226
 5UV  H6    H   HCH2  0   0.254   4.5211   3.1681   0.7220
 5UV  H7    H   HCH2  0   0.244   3.6628   5.2617  -0.1826
 5UV  H8    H   HCH2  0   0.228   2.4503   4.4236  -1.1355
 5UV  H9    H   HNH1  0   0.402  -0.5037   1.3919   1.7869
 5UV  H10   H   HCR6  0   0.296  -2.7327   0.5091   2.0111
 5UV  H11   H   HCR6  0   0.289  -0.0120  -1.8099   0.7193
 5UV  H12   H   HCR6  0   0.292  -2.4573  -0.5302  -2.8086
 5UV  H13   H   HCR6  0   0.283   3.3885  -3.6920  -1.0760
 5UV  H14   H   HCH2  0   0.244   1.4968   5.3304   1.0240
 5UV  H15   H   HCH2  0   0.229   2.6420   4.3450   1.9109
 5UV  CL20  CL  CL    0  -0.123   0.8557  -4.3977  -0.0078

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
 5UV  F18  C12   single    1.338  0.020  1.338
 5UV  C14  C12   aromatic  1.378  0.020  1.378
 5UV  C14  C17   aromatic  1.386  0.020  1.386
 5UV  C12  C08   aromatic  1.384  0.020  1.384
 5UV  C23  C21   single    1.524  0.020  1.524
 5UV  C23  C24   single    1.519  0.020  1.519
 5UV  C17  C10   aromatic  1.396  0.020  1.396
 5UV  C21  C03   single    1.509  0.020  1.509
 5UV  C24  C22   single    1.521  0.020  1.521
 5UV  C08  CL16  single    1.723  0.020  1.723
 5UV  C08  C09   aromatic  1.383  0.020  1.383
 5UV  C10  C09   aromatic  1.397  0.020  1.397
 5UV  C10  N07   single    1.391  0.020  1.391
 5UV  C22  C05   single    1.505  0.020  1.505
 5UV  C03  C05   aromatic  1.422  0.020  1.422
 5UV  C03  C01   aromatic  1.380  0.020  1.380
 5UV  N07  C01   single    1.392  0.020  1.392
 5UV  C05  N04   aromatic  1.310  0.020  1.310
 5UV  C01  C02   aromatic  1.423  0.020  1.423
 5UV  N04  C06   aromatic  1.348  0.020  1.348
 5UV  C02  C06   aromatic  1.412  0.020  1.412
 5UV  C02  C11   aromatic  1.412  0.020  1.412
 5UV  C06  C13   aromatic  1.414  0.020  1.414
 5UV  C11  C15   aromatic  1.366  0.020  1.366
 5UV  C13  C19   aromatic  1.366  0.020  1.366
 5UV  C15  C19   aromatic  1.408  0.020  1.408
 5UV  C15  CL20  single    1.733  0.020  1.733
 5UV  C13  H1    single    0.930  0.020  1.080
 5UV  C17  H2    single    0.930  0.020  1.080
 5UV  C21  H3    single    0.970  0.020  1.090
 5UV  C21  H4    single    0.970  0.020  1.090
 5UV  C22  H5    single    0.970  0.020  1.090
 5UV  C22  H6    single    0.970  0.020  1.090
 5UV  C24  H7    single    0.970  0.020  1.090
 5UV  C24  H8    single    0.970  0.020  1.090
 5UV  N07  H9    single    0.890  0.020  1.040
 5UV  C09  H10   single    0.930  0.020  1.080
 5UV  C11  H11   single    0.930  0.020  1.080
 5UV  C14  H12   single    0.930  0.020  1.080
 5UV  C19  H13   single    0.930  0.020  1.080
 5UV  C23  H14   single    0.970  0.020  1.090
 5UV  C23  H15   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
 5UV  C09   C10  N07  118.21  3.000
 5UV  N07   C10  C17  122.84  3.000
 5UV  C09   C10  C17  118.95  3.000
 5UV  H1    C13  C19  120.53  3.000
 5UV  H1    C13  C06  118.50  3.000
 5UV  C19   C13  C06  120.97  3.000
 5UV  CL20  C15  C19  118.47  3.000
 5UV  CL20  C15  C11  119.69  3.000
 5UV  C19   C15  C11  121.84  3.000
 5UV  H2    C17  C14  118.64  3.000
 5UV  H2    C17  C10  120.94  3.000
 5UV  C14   C17  C10  120.42  3.000
 5UV  H4    C21  H3   105.69  3.000
 5UV  H4    C21  C23  108.37  3.000
 5UV  H3    C21  C23  109.46  3.000
 5UV  H4    C21  C03  110.69  3.000
 5UV  H3    C21  C03  108.11  3.000
 5UV  C23   C21  C03  114.17  3.000
 5UV  H6    C22  H5   106.31  3.000
 5UV  H6    C22  C05  108.16  3.000
 5UV  H5    C22  C05  108.56  3.000
 5UV  H6    C22  C24  108.96  3.000
 5UV  H5    C22  C24  111.73  3.000
 5UV  C05   C22  C24  112.85  3.000
 5UV  H8    C24  H7   106.84  3.000
 5UV  H8    C24  C23  110.08  3.000
 5UV  H7    C24  C23  110.73  3.000
 5UV  H8    C24  C22  110.10  3.000
 5UV  H7    C24  C22  109.81  3.000
 5UV  C23   C24  C22  109.25  3.000
 5UV  N07   C01  C03  120.80  3.000
 5UV  N07   C01  C02  119.56  3.000
 5UV  C03   C01  C02  119.61  3.000
 5UV  C11   C02  C06  119.58  3.000
 5UV  C11   C02  C01  123.26  3.000
 5UV  C06   C02  C01  117.15  3.000
 5UV  C05   C03  C01  117.90  3.000
 5UV  C01   C03  C21  120.47  3.000
 5UV  C05   C03  C21  121.51  3.000
 5UV  C06   N04  C05  119.24  3.000
 5UV  N04   C05  C03  123.36  3.000
 5UV  N04   C05  C22  116.24  3.000
 5UV  C03   C05  C22  120.39  3.000
 5UV  N04   C06  C02  122.60  3.000
 5UV  C02   C06  C13  118.98  3.000
 5UV  N04   C06  C13  118.42  3.000
 5UV  H9    N07  C01  115.53  3.000
 5UV  H9    N07  C10  114.62  3.000
 5UV  C01   N07  C10  124.28  3.000
 5UV  CL16  C08  C12  119.36  3.000
 5UV  CL16  C08  C09  120.39  3.000
 5UV  C12   C08  C09  120.25  3.000
 5UV  H10   C09  C08  119.62  3.000
 5UV  H10   C09  C10  120.19  3.000
 5UV  C08   C09  C10  120.18  3.000
 5UV  H11   C11  C02  120.50  3.000
 5UV  H11   C11  C15  120.09  3.000
 5UV  C02   C11  C15  119.39  3.000
 5UV  F18   C12  C14  120.29  3.000
 5UV  C14   C12  C08  120.16  3.000
 5UV  F18   C12  C08  119.55  3.000
 5UV  H12   C14  C12  119.82  3.000
 5UV  H12   C14  C17  120.14  3.000
 5UV  C12   C14  C17  120.03  3.000
 5UV  H13   C19  C15  120.10  3.000
 5UV  H13   C19  C13  120.70  3.000
 5UV  C15   C19  C13  119.19  3.000
 5UV  H15   C23  H14  106.57  3.000
 5UV  H15   C23  C24  109.08  3.000
 5UV  H14   C23  C24  111.15  3.000
 5UV  H15   C23  C21  109.80  3.000
 5UV  H14   C23  C21  108.95  3.000
 5UV  C24   C23  C21  111.19  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
 5UV  CONST_01  C12   C14  C17  C10    0.00   0.0  0
 5UV  CONST_02  C12   C08  C09  C10    0.00   0.0  0
 5UV  CONST_03  C05   N04  C06  C13  180.00   0.0  0
 5UV  CONST_04  C01   C02  C06  C13  180.00   0.0  0
 5UV  CONST_05  C11   C02  C06  C13    0.00   0.0  0
 5UV  CONST_06  C11   C15  C19  C13    0.00   0.0  0
 5UV  CONST_07  C01   C02  C11  C15  180.00   0.0  0
 5UV  CONST_08  C06   C02  C11  C15    0.00   0.0  0
 5UV  CONST_09  C06   C13  C19  C15    0.00   0.0  0
 5UV  CONST_10  C08   C12  C14  C17    0.00   0.0  0
 5UV  CONST_11  C08   C09  C10  C17    0.00   0.0  0
 5UV  CONST_12  N04   C05  C03  C01    0.00   0.0  0
 5UV  CONST_13  N04   C06  C02  C01    0.00   0.0  0
 5UV  CONST_14  C05   C03  C01  C02    0.00   0.0  0
 5UV  CONST_15  C05   N04  C06  C02    0.00   0.0  0
 5UV  CONST_16  C19   C13  C06  C02    0.00   0.0  0
 5UV  CONST_17  C19   C15  C11  C02    0.00   0.0  0
 5UV  CONST_18  C06   N04  C05  C03    0.00   0.0  0
 5UV  CONST_19  C06   C02  C01  C03    0.00   0.0  0
 5UV  CONST_20  C11   C02  C01  C03  180.00   0.0  0
 5UV  CONST_21  C11   C02  C06  N04  180.00   0.0  0
 5UV  CONST_22  C19   C13  C06  N04  180.00   0.0  0
 5UV  CONST_23  C14   C12  C08  C09    0.00   0.0  0
 5UV  CONST_24  C14   C17  C10  C09    0.00   0.0  0
 5UV  CONST_25  CL16  C08  C09  C10  180.00   0.0  0
 5UV  CONST_26  CL20  C15  C19  C13  180.00   0.0  0
 5UV  CONST_27  F18   C12  C14  C17  180.00   0.0  0
 5UV  CONST_28  N07   C01  C03  C21    0.00   0.0  0
 5UV  CONST_29  CL20  C15  C11  C02  180.00   0.0  0
 5UV  CONST_30  N07   C01  C03  C05  180.00   0.0  0
 5UV  CONST_31  N07   C01  C02  C06  180.00   0.0  0
 5UV  CONST_32  C14   C17  C10  N07  180.00   0.0  0
 5UV  CONST_33  C08   C09  C10  N07  180.00   0.0  0
 5UV  CONST_34  C11   C02  C01  N07    0.00   0.0  0
 5UV  CONST_35  F18   C12  C08  C09  180.00   0.0  0
 5UV  CONST_36  CL16  C08  C12  C14  180.00   0.0  0
 5UV  CONST_37  H12   C14  C17  C10  180.00   0.0  0
 5UV  CONST_38  H1    C13  C19  C15  180.00   0.0  0
 5UV  CONST_39  H10   C09  C10  C17  180.00   0.0  0
 5UV  CONST_40  H11   C11  C02  C01    0.00   0.0  0
 5UV  CONST_41  H13   C19  C13  C06  180.00   0.0  0
 5UV  CONST_42  H2    C17  C10  C09  180.00   0.0  0
 5UV  Var_01    C22   C24  C23  C21  -62.96  30.0  1
 5UV  Var_02    C03   C21  C23  C24   41.86  30.0  1
 5UV  Var_03    C03   C05  C22  C24  -23.52  30.0  1
 5UV  Var_04    C23   C21  C03  C01  172.19  30.0  1
 5UV  Var_05    C23   C24  C22  C05   53.02  30.0  1
 5UV  Var_06    C03   C01  N07  C10  118.62  30.0  2
 5UV  Var_07    C01   N07  C10  C17   -5.59  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
 5UV  plan-1  C10   0.020
 5UV  plan-1  C17   0.020
 5UV  plan-1  N07   0.020
 5UV  plan-1  C08   0.020
 5UV  plan-1  C09   0.020
 5UV  plan-1  C12   0.020
 5UV  plan-1  C14   0.020
 5UV  plan-1  CL16  0.020
 5UV  plan-1  F18   0.020
 5UV  plan-1  H2    0.020
 5UV  plan-1  H10   0.020
 5UV  plan-1  H12   0.020
 5UV  plan-2  C13   0.020
 5UV  plan-2  C15   0.020
 5UV  plan-2  C21   0.020
 5UV  plan-2  C22   0.020
 5UV  plan-2  C01   0.020
 5UV  plan-2  C02   0.020
 5UV  plan-2  C03   0.020
 5UV  plan-2  N04   0.020
 5UV  plan-2  C05   0.020
 5UV  plan-2  C06   0.020
 5UV  plan-2  N07   0.020
 5UV  plan-2  C11   0.020
 5UV  plan-2  C19   0.020
 5UV  plan-2  H1    0.020
 5UV  plan-2  H11   0.020
 5UV  plan-2  H13   0.020
 5UV  plan-2  CL20  0.020

