# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 03:29:57 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 6-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(Nc2c3CCCCc3nc4cc(Cl)ccc24)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
 5UX  5UX  6-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_5UX
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
 5UX  C10   C   CR6   0   0.009   0.4246   1.7902   0.3180
 5UX  C13   C   CH2   0  -0.449   0.1636   4.3252  -1.0245
 5UX  C15   C   CH2   0  -0.510  -0.7687   2.6688   0.5779
 5UX  C17   C   CR66  0   0.162   2.7379   0.3479  -0.0844
 5UX  C21   C   CR16  0  -0.212   3.0256  -2.2506   0.9233
 5UX  C22   C   CR16  0  -0.333   1.8590  -1.5676   1.1323
 5UX  C24   C   CR16  0  -0.272  -2.1714  -0.1231  -0.1652
 5UX  C02   C   CR6   0  -0.220  -3.4885  -0.3114  -0.5516
 5UX  C03   C   CR6   0   0.577  -4.4573  -0.6152   0.3865
 5UX  F04   F   F     0  -0.300  -5.7237  -0.7958  -0.0060
 5UX  C05   C   CR16  0  -0.408  -4.1210  -0.7325   1.7206
 5UX  C06   C   CR16  0  -0.311  -2.8135  -0.5219   2.1190
 5UX  C07   C   CR6   0   0.344  -1.8240  -0.2106   1.1825
 5UX  C09   C   CR6   0   0.357   0.5093   0.5163   0.8511
 5UX  C11   C   CR6   0   0.173   1.5322   2.2665  -0.4353
 5UX  C12   C   CH2   0  -0.500   1.5265   3.6518  -1.0290
 5UX  C14   C   CH2   0  -0.444  -0.4905   4.1448   0.3348
 5UX  N16   N   N     0  -0.474   2.6336   1.5797  -0.6198
 5UX  C18   C   CR16  0  -0.255   3.9405  -0.3666  -0.2909
 5UX  C19   C   CR6   0  -0.053   4.0687  -1.6294   0.2119
 5UX  CL20  CL  CL    0  -0.121   5.5396  -2.5099  -0.0347
 5UX  C23   C   CR66  0   0.058   1.6914  -0.2500   0.6533
 5UX  H1    H   HCH2  0   0.242   0.2770   5.3819  -1.2716
 5UX  H2    H   HCH2  0   0.226  -0.4764   3.8873  -1.7966
 5UX  H3    H   HCH2  0   0.254  -1.5986   2.3647  -0.0695
 5UX  H4    H   HCH2  0   0.257  -1.1178   2.5033   1.6004
 5UX  H5    H   HCR6  0   0.284   3.1443  -3.2602   1.2913
 5UX  H6    H   HCR6  0   0.261   1.0593  -2.0668   1.6622
 5UX  H7    H   HCR6  0   0.304  -1.4214   0.0737  -0.9206
 5UX  H8    H   HCR6  0   0.292  -4.8844  -0.9735   2.4488
 5UX  H9    H   HCR6  0   0.282  -2.5585  -0.5975   3.1683
 5UX  H10   H   HNH1  0   0.404  -0.2497  -0.5524   2.4265
 5UX  H11   H   HCH2  0   0.259   1.9395   3.5954  -2.0381
 5UX  H12   H   HCH2  0   0.254   2.2309   4.2592  -0.4508
 5UX  H13   H   HCH2  0   0.226   0.1639   4.5429   1.1166
 5UX  H14   H   HCH2  0   0.242  -1.4265   4.7023   0.3964
 5UX  H15   H   HCR6  0   0.281   4.7363   0.1076  -0.8495
 5UX  N08   N   NH1   0  -0.793  -0.5205  -0.0176   1.6160
 5UX  CL01  CL  CL    0  -0.093  -3.9312  -0.1880  -2.2129

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
 5UX  F04  C03   single    1.338  0.020  1.338
 5UX  C05  C03   aromatic  1.381  0.020  1.381
 5UX  C05  C06   aromatic  1.383  0.020  1.383
 5UX  C03  C02   aromatic  1.382  0.020  1.382
 5UX  C06  C07   aromatic  1.397  0.020  1.397
 5UX  C14  C15   single    1.521  0.020  1.521
 5UX  C14  C13   single    1.519  0.020  1.519
 5UX  C15  C10   single    1.504  0.020  1.504
 5UX  C02  CL01  single    1.724  0.020  1.724
 5UX  C02  C24   aromatic  1.385  0.020  1.385
 5UX  C07  C24   aromatic  1.394  0.020  1.394
 5UX  C07  N08   single    1.387  0.020  1.387
 5UX  C13  C12   single    1.520  0.020  1.520
 5UX  N08  C09   single    1.389  0.020  1.389
 5UX  C10  C09   aromatic  1.384  0.020  1.384
 5UX  C10  C11   aromatic  1.422  0.020  1.422
 5UX  C12  C11   single    1.507  0.020  1.507
 5UX  C09  C23   aromatic  1.423  0.020  1.423
 5UX  C11  N16   aromatic  1.311  0.020  1.311
 5UX  C23  C22   aromatic  1.412  0.020  1.412
 5UX  C23  C17   aromatic  1.413  0.020  1.413
 5UX  N16  C17   aromatic  1.347  0.020  1.347
 5UX  C22  C21   aromatic  1.368  0.020  1.368
 5UX  C17  C18   aromatic  1.414  0.020  1.414
 5UX  C21  C19   aromatic  1.407  0.020  1.407
 5UX  C18  C19   aromatic  1.365  0.020  1.365
 5UX  C19  CL20  single    1.732  0.020  1.732
 5UX  C13  H1    single    0.970  0.020  1.090
 5UX  C13  H2    single    0.970  0.020  1.090
 5UX  C15  H3    single    0.970  0.020  1.090
 5UX  C15  H4    single    0.970  0.020  1.090
 5UX  C21  H5    single    0.930  0.020  1.080
 5UX  C22  H6    single    0.930  0.020  1.080
 5UX  C24  H7    single    0.930  0.020  1.080
 5UX  C05  H8    single    0.930  0.020  1.080
 5UX  C06  H9    single    0.930  0.020  1.080
 5UX  N08  H10   single    0.860  0.020  1.020
 5UX  C12  H11   single    0.970  0.020  1.090
 5UX  C12  H12   single    0.970  0.020  1.090
 5UX  C14  H13   single    0.970  0.020  1.090
 5UX  C14  H14   single    0.970  0.020  1.090
 5UX  C18  H15   single    0.930  0.020  1.080

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
 5UX  C11   C10  C09   117.71  3.000
 5UX  C11   C10  C15   120.92  3.000
 5UX  C09   C10  C15   121.32  3.000
 5UX  H2    C13  H1    106.77  3.000
 5UX  H2    C13  C14   109.39  3.000
 5UX  H1    C13  C14   111.25  3.000
 5UX  H2    C13  C12   110.18  3.000
 5UX  H1    C13  C12   109.58  3.000
 5UX  C14   C13  C12   109.64  3.000
 5UX  H4    C15  H3    105.59  3.000
 5UX  H4    C15  C14   110.78  3.000
 5UX  H3    C15  C14   108.26  3.000
 5UX  H4    C15  C10   109.05  3.000
 5UX  H3    C15  C10   109.67  3.000
 5UX  C14   C15  C10   113.20  3.000
 5UX  C23   C17  C18   119.49  3.000
 5UX  C18   C17  N16   118.02  3.000
 5UX  C23   C17  N16   122.49  3.000
 5UX  H5    C21  C19   120.20  3.000
 5UX  H5    C21  C22   120.52  3.000
 5UX  C19   C21  C22   119.27  3.000
 5UX  H6    C22  C23   120.61  3.000
 5UX  H6    C22  C21   118.37  3.000
 5UX  C23   C22  C21   121.02  3.000
 5UX  H7    C24  C07   120.88  3.000
 5UX  H7    C24  C02   119.26  3.000
 5UX  C07   C24  C02   119.86  3.000
 5UX  C03   C02  CL01  119.33  3.000
 5UX  CL01  C02  C24   120.21  3.000
 5UX  C03   C02  C24   120.46  3.000
 5UX  C05   C03  F04   120.16  3.000
 5UX  C05   C03  C02   120.24  3.000
 5UX  F04   C03  C02   119.60  3.000
 5UX  H8    C05  C06   120.46  3.000
 5UX  H8    C05  C03   119.82  3.000
 5UX  C06   C05  C03   119.71  3.000
 5UX  H9    C06  C07   119.90  3.000
 5UX  H9    C06  C05   119.42  3.000
 5UX  C07   C06  C05   120.68  3.000
 5UX  N08   C07  C06   119.13  3.000
 5UX  N08   C07  C24   121.83  3.000
 5UX  C06   C07  C24   119.03  3.000
 5UX  C23   C09  N08   119.04  3.000
 5UX  C23   C09  C10   119.56  3.000
 5UX  N08   C09  C10   121.36  3.000
 5UX  N16   C11  C12   115.42  3.000
 5UX  N16   C11  C10   123.61  3.000
 5UX  C12   C11  C10   120.91  3.000
 5UX  H12   C12  H11   105.87  3.000
 5UX  H12   C12  C11   107.42  3.000
 5UX  H11   C12  C11   108.37  3.000
 5UX  H12   C12  C13   109.23  3.000
 5UX  H11   C12  C13   111.40  3.000
 5UX  C11   C12  C13   114.16  3.000
 5UX  H14   C14  H13   106.66  3.000
 5UX  H14   C14  C15   109.26  3.000
 5UX  H13   C14  C15   110.37  3.000
 5UX  H14   C14  C13   111.05  3.000
 5UX  H13   C14  C13   109.78  3.000
 5UX  C15   C14  C13   109.69  3.000
 5UX  C11   N16  C17   119.21  3.000
 5UX  H15   C18  C19   121.78  3.000
 5UX  H15   C18  C17   118.66  3.000
 5UX  C19   C18  C17   119.57  3.000
 5UX  CL20  C19  C18   119.84  3.000
 5UX  CL20  C19  C21   118.50  3.000
 5UX  C18   C19  C21   121.67  3.000
 5UX  C09   C23  C22   123.65  3.000
 5UX  C22   C23  C17   118.95  3.000
 5UX  C09   C23  C17   117.39  3.000
 5UX  H10   N08  C09   116.57  3.000
 5UX  H10   N08  C07   115.46  3.000
 5UX  C09   N08  C07   125.30  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
 5UX  CONST_01  C22   C23  C09  C10   180.00   0.0  0
 5UX  CONST_02  C17   C23  C09  C10     0.00   0.0  0
 5UX  CONST_03  C17   N16  C11  C10     0.00   0.0  0
 5UX  CONST_04  C21   C22  C23  C17     0.00   0.0  0
 5UX  CONST_05  C21   C19  C18  C17     0.00   0.0  0
 5UX  CONST_06  C09   C23  C22  C21   180.00   0.0  0
 5UX  CONST_07  N16   C17  C23  C22   180.00   0.0  0
 5UX  CONST_08  C18   C17  C23  C22     0.00   0.0  0
 5UX  CONST_09  C18   C19  C21  C22     0.00   0.0  0
 5UX  CONST_10  C05   C03  C02  C24     0.00   0.0  0
 5UX  CONST_11  C05   C06  C07  C24     0.00   0.0  0
 5UX  CONST_12  C06   C05  C03  C02     0.00   0.0  0
 5UX  CONST_13  C06   C07  C24  C02     0.00   0.0  0
 5UX  CONST_14  C07   C06  C05  C03     0.00   0.0  0
 5UX  CONST_15  C07   C24  C02  C03     0.00   0.0  0
 5UX  CONST_16  N16   C11  C10  C09     0.00   0.0  0
 5UX  CONST_17  N16   C17  C23  C09     0.00   0.0  0
 5UX  CONST_18  C18   C17  C23  C09   180.00   0.0  0
 5UX  CONST_19  C23   C09  C10  C11     0.00   0.0  0
 5UX  CONST_20  C23   C17  N16  C11     0.00   0.0  0
 5UX  CONST_21  C18   C17  N16  C11   180.00   0.0  0
 5UX  CONST_22  C19   C18  C17  N16   180.00   0.0  0
 5UX  CONST_23  C23   C22  C21  C19     0.00   0.0  0
 5UX  CONST_24  C23   C17  C18  C19     0.00   0.0  0
 5UX  CONST_25  N08   C09  C10  C15     0.00   0.0  0
 5UX  CONST_26  N08   C09  C23  C17   180.00   0.0  0
 5UX  CONST_27  CL20  C19  C18  C17   180.00   0.0  0
 5UX  CONST_28  N08   C09  C23  C22     0.00   0.0  0
 5UX  CONST_29  CL20  C19  C21  C22   180.00   0.0  0
 5UX  CONST_30  F04   C03  C02  C24   180.00   0.0  0
 5UX  CONST_31  C05   C03  C02  CL01  180.00   0.0  0
 5UX  CONST_32  C07   C24  C02  CL01  180.00   0.0  0
 5UX  CONST_33  N08   C07  C24  C02   180.00   0.0  0
 5UX  CONST_34  C06   C05  C03  F04   180.00   0.0  0
 5UX  CONST_35  N08   C07  C06  C05   180.00   0.0  0
 5UX  CONST_36  C11   C10  C09  N08   180.00   0.0  0
 5UX  CONST_37  H6    C22  C23  C17   180.00   0.0  0
 5UX  CONST_38  H15   C18  C19  C21   180.00   0.0  0
 5UX  CONST_39  H9    C06  C07  C24   180.00   0.0  0
 5UX  CONST_40  H8    C05  C03  C02   180.00   0.0  0
 5UX  CONST_41  H7    C24  C02  C03   180.00   0.0  0
 5UX  CONST_42  H5    C21  C19  C18   180.00   0.0  0
 5UX  Var_01    C13   C14  C15  C10    49.73  30.0  1
 5UX  Var_02    C13   C12  C11  C10   -13.24  30.0  1
 5UX  Var_03    C12   C13  C14  C15   -64.73  30.0  1
 5UX  Var_04    C14   C15  C10  C09   160.20  30.0  1
 5UX  Var_05    C14   C13  C12  C11    45.94  30.0  1
 5UX  Var_06    C07   N08  C09  C10    59.80  30.0  2
 5UX  Var_07    C09   N08  C07  C24    12.77  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
 5UX  plan-1  C24   0.020
 5UX  plan-1  C02   0.020
 5UX  plan-1  C03   0.020
 5UX  plan-1  F04   0.020
 5UX  plan-1  C05   0.020
 5UX  plan-1  C06   0.020
 5UX  plan-1  C07   0.020
 5UX  plan-1  H7    0.020
 5UX  plan-1  H8    0.020
 5UX  plan-1  H9    0.020
 5UX  plan-1  N08   0.020
 5UX  plan-1  CL01  0.020
 5UX  plan-2  C10   0.020
 5UX  plan-2  C15   0.020
 5UX  plan-2  C17   0.020
 5UX  plan-2  C21   0.020
 5UX  plan-2  C22   0.020
 5UX  plan-2  C09   0.020
 5UX  plan-2  C11   0.020
 5UX  plan-2  C12   0.020
 5UX  plan-2  N16   0.020
 5UX  plan-2  C18   0.020
 5UX  plan-2  C19   0.020
 5UX  plan-2  CL20  0.020
 5UX  plan-2  C23   0.020
 5UX  plan-2  H5    0.020
 5UX  plan-2  H6    0.020
 5UX  plan-2  H15   0.020
 5UX  plan-2  N08   0.020

