# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 17:43:43 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 4,4'-(aminomethanediyl)bis(N,N-dimethylaniline)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)C(N)c2ccc(cc2)N(C)C
#
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
 AU4  AU4  4,4'-(aminomethanediyl)bis(N,N-dimethylaniline)  ligand  43  20  .  2021-08-06  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AU4
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
 AU4  C14   C  CH3   0  -0.537  -5.1377  -2.0145  -0.8688
 AU4  N15   N  NT    0  -0.502  -4.8152  -1.0706   0.1751
 AU4  C15   C  CH3   0  -0.536  -5.4233  -1.2566   1.4709
 AU4  C12   C  CR6   0   0.370  -3.6586  -0.3343   0.0785
 AU4  C7    C  CR16  0  -0.344  -2.9009  -0.3069  -1.1088
 AU4  C8    C  CR16  0  -0.279  -1.7519   0.4564  -1.2031
 AU4  C11   C  CR16  0  -0.346  -3.1805   0.4372   1.1502
 AU4  C10   C  CR16  0  -0.316  -2.0272   1.2007   1.0289
 AU4  C9    C  CR6   0   0.096  -1.2828   1.2274  -0.1422
 AU4  C13   C  CH1   0  -0.242   0.0039   2.0206  -0.2960
 AU4  N8    N  NH2   0  -0.781   0.2089   3.0954   0.6660
 AU4  C4    C  CR6   0   0.125   1.2138   1.1099  -0.2848
 AU4  C5    C  CR16  0  -0.312   2.2532   1.2847  -1.1909
 AU4  C6    C  CR16  0  -0.348   3.3888   0.4911  -1.1716
 AU4  C1    C  CR6   0   0.373   3.5384  -0.5358  -0.2219
 AU4  C2    C  CR16  0  -0.345   2.4923  -0.7000   0.7058
 AU4  C3    C  CR16  0  -0.274   1.3634   0.1003   0.6605
 AU4  N16   N  NT    0  -0.502   4.6450  -1.3476  -0.2080
 AU4  C17   C  CH3   0  -0.537   4.8492  -2.2433   0.9054
 AU4  C16   C  CH3   0  -0.535   5.7777  -1.0145  -1.0387
 AU4  H141  H  HCH3  0   0.222  -4.3813  -2.7987  -0.9895
 AU4  H142  H  HCH3  0   0.253  -6.0842  -2.4958  -0.6368
 AU4  H143  H  HCH3  0   0.237  -5.2595  -1.5181  -1.8334
 AU4  H151  H  HCH3  0   0.222  -4.7723  -1.7807   2.1805
 AU4  H152  H  HCH3  0   0.237  -5.7060  -0.3031   1.9206
 AU4  H153  H  HCH3  0   0.252  -6.3349  -1.8385   1.3603
 AU4  H7    H  HCR6  0   0.259  -3.2049  -0.8849  -1.9706
 AU4  H8    H  HCR6  0   0.237  -1.2000   0.4444  -2.1373
 AU4  H11   H  HCR6  0   0.258  -3.7062   0.4566   2.0947
 AU4  H10   H  HCR6  0   0.230  -1.7145   1.7862   1.8861
 AU4  H13   H  HCH1  0   0.243  -0.0295   2.4931  -1.2844
 AU4  HN81  H  HNH2  0   0.347  -0.6175   3.6812   0.7062
 AU4  HN82  H  HNH2  0   0.345   0.3302   2.7137   1.5967
 AU4  H5    H  HCR6  0   0.242   2.1805   2.0658  -1.9396
 AU4  H6    H  HCR6  0   0.260   4.1568   0.6769  -1.9094
 AU4  H2    H  HCR6  0   0.260   2.5464  -1.4640   1.4684
 AU4  H3    H  HCR6  0   0.242   0.5783  -0.0804   1.3865
 AU4  H171  H  HCH3  0   0.237   4.0336  -2.9638   0.9956
 AU4  H172  H  HCH3  0   0.253   5.7619  -2.8122   0.7478
 AU4  H173  H  HCH3  0   0.224   4.9412  -1.7214   1.8647
 AU4  H161  H  HCH3  0   0.223   6.2162  -0.0395  -0.7964
 AU4  H162  H  HCH3  0   0.252   6.5490  -1.7691  -0.9098
 AU4  H163  H  HCH3  0   0.237   5.5090  -1.0052  -2.0970

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
 AU4  C14  N15   single    1.444  0.020  1.444
 AU4  C14  H141  single    0.970  0.020  1.090
 AU4  C14  H142  single    0.970  0.020  1.090
 AU4  C14  H143  single    0.970  0.020  1.090
 AU4  N15  C12   single    1.374  0.020  1.374
 AU4  N15  C15   single    1.443  0.020  1.443
 AU4  C15  H151  single    0.970  0.020  1.090
 AU4  C15  H152  single    0.970  0.020  1.090
 AU4  C15  H153  single    0.970  0.020  1.090
 AU4  C12  C7    aromatic  1.409  0.020  1.409
 AU4  C12  C11   aromatic  1.405  0.020  1.405
 AU4  C7   C8    aromatic  1.383  0.020  1.383
 AU4  C7   H7    single    0.930  0.020  1.080
 AU4  C8   C9    aromatic  1.393  0.020  1.393
 AU4  C8   H8    single    0.930  0.020  1.080
 AU4  C11  C10   aromatic  1.388  0.020  1.388
 AU4  C11  H11   single    0.930  0.020  1.080
 AU4  C10  C9    aromatic  1.388  0.020  1.388
 AU4  C10  H10   single    0.930  0.020  1.080
 AU4  C9   C13   single    1.519  0.020  1.519
 AU4  C13  N8    single    1.457  0.020  1.457
 AU4  C13  C4    single    1.514  0.020  1.514
 AU4  C13  H13   single    0.970  0.020  1.090
 AU4  N8   HN81  single    0.890  0.020  1.040
 AU4  N8   HN82  single    0.890  0.020  1.040
 AU4  C4   C5    aromatic  1.390  0.020  1.390
 AU4  C4   C3    aromatic  1.391  0.020  1.391
 AU4  C5   C6    aromatic  1.386  0.020  1.386
 AU4  C5   H5    single    0.930  0.020  1.080
 AU4  C6   C1    aromatic  1.407  0.020  1.407
 AU4  C6   H6    single    0.930  0.020  1.080
 AU4  C1   N16   single    1.373  0.020  1.373
 AU4  C1   C2    aromatic  1.408  0.020  1.408
 AU4  C2   C3    aromatic  1.385  0.020  1.385
 AU4  C2   H2    single    0.930  0.020  1.080
 AU4  C3   H3    single    0.930  0.020  1.080
 AU4  N16  C16   single    1.444  0.020  1.444
 AU4  N16  C17   single    1.443  0.020  1.443
 AU4  C17  H171  single    0.970  0.020  1.090
 AU4  C17  H172  single    0.970  0.020  1.090
 AU4  C17  H173  single    0.970  0.020  1.090
 AU4  C16  H161  single    0.970  0.020  1.090
 AU4  C16  H162  single    0.970  0.020  1.090
 AU4  C16  H163  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
 AU4  H143  C14  H142  107.03  3.000
 AU4  H143  C14  H141  107.76  3.000
 AU4  H142  C14  H141  107.91  3.000
 AU4  H143  C14  N15   111.50  3.000
 AU4  H142  C14  N15   109.25  3.000
 AU4  H141  C14  N15   113.15  3.000
 AU4  C12   N15  C15   119.12  3.000
 AU4  C15   N15  C14   118.08  3.000
 AU4  C12   N15  C14   119.17  3.000
 AU4  H153  C15  H152  107.00  3.000
 AU4  H153  C15  H151  107.93  3.000
 AU4  H152  C15  H151  107.74  3.000
 AU4  H153  C15  N15   109.32  3.000
 AU4  H152  C15  N15   111.50  3.000
 AU4  H151  C15  N15   113.11  3.000
 AU4  C11   C12  C7    116.70  3.000
 AU4  C11   C12  N15   121.81  3.000
 AU4  C7    C12  N15   121.48  3.000
 AU4  H7    C7   C8    118.32  3.000
 AU4  H7    C7   C12   120.67  3.000
 AU4  C8    C7   C12   121.01  3.000
 AU4  H8    C8   C9    119.38  3.000
 AU4  H8    C8   C7    118.37  3.000
 AU4  C9    C8   C7    122.25  3.000
 AU4  H11   C11  C10   118.06  3.000
 AU4  H11   C11  C12   120.73  3.000
 AU4  C10   C11  C12   121.21  3.000
 AU4  H10   C10  C9    120.14  3.000
 AU4  H10   C10  C11   117.87  3.000
 AU4  C9    C10  C11   121.99  3.000
 AU4  C13   C9   C10   123.34  3.000
 AU4  C13   C9   C8    119.81  3.000
 AU4  C10   C9   C8    116.83  3.000
 AU4  H13   C13  C4    106.87  3.000
 AU4  H13   C13  N8    106.36  3.000
 AU4  C4    C13  N8    109.05  3.000
 AU4  H13   C13  C9    106.89  3.000
 AU4  C4    C13  C9    111.21  3.000
 AU4  N8    C13  C9    115.94  3.000
 AU4  HN82  N8   HN81  106.19  3.000
 AU4  HN82  N8   C13   110.21  3.000
 AU4  HN81  N8   C13   109.74  3.000
 AU4  C3    C4   C5    116.99  3.000
 AU4  C3    C4   C13   121.83  3.000
 AU4  C5    C4   C13   121.13  3.000
 AU4  H5    C5   C6    118.50  3.000
 AU4  H5    C5   C4    119.38  3.000
 AU4  C6    C5   C4    122.13  3.000
 AU4  H6    C6   C1    120.71  3.000
 AU4  H6    C6   C5    118.31  3.000
 AU4  C1    C6   C5    120.98  3.000
 AU4  N16   C1   C2    121.57  3.000
 AU4  C2    C1   C6    116.81  3.000
 AU4  N16   C1   C6    121.62  3.000
 AU4  H2    C2   C3    118.19  3.000
 AU4  H2    C2   C1    120.68  3.000
 AU4  C3    C2   C1    121.13  3.000
 AU4  H3    C3   C2    118.17  3.000
 AU4  H3    C3   C4    119.86  3.000
 AU4  C2    C3   C4    121.96  3.000
 AU4  C16   N16  C17   118.43  3.000
 AU4  C17   N16  C1    119.27  3.000
 AU4  C16   N16  C1    119.36  3.000
 AU4  H173  C17  H172  107.80  3.000
 AU4  H173  C17  H171  107.73  3.000
 AU4  H172  C17  H171  107.08  3.000
 AU4  H173  C17  N16   113.05  3.000
 AU4  H172  C17  N16   109.38  3.000
 AU4  H171  C17  N16   111.56  3.000
 AU4  H163  C16  H162  107.19  3.000
 AU4  H163  C16  H161  107.77  3.000
 AU4  H162  C16  H161  107.91  3.000
 AU4  H163  C16  N16   111.50  3.000
 AU4  H162  C16  N16   109.17  3.000
 AU4  H161  C16  N16   113.07  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
 AU4  CONST_01  C9    C8   C7   C12    0.00   0.0  0
 AU4  CONST_02  C9    C10  C11  C12    0.00   0.0  0
 AU4  CONST_03  C10   C11  C12  C7     0.00   0.0  0
 AU4  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 AU4  CONST_05  C11   C12  C7   C8     0.00   0.0  0
 AU4  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 AU4  CONST_07  C1    C6   C5   C4     0.00   0.0  0
 AU4  CONST_08  C1    C2   C3   C4     0.00   0.0  0
 AU4  CONST_09  C2    C3   C4   C5     0.00   0.0  0
 AU4  CONST_10  C2    C1   C6   C5     0.00   0.0  0
 AU4  CONST_11  C3    C4   C5   C6     0.00   0.0  0
 AU4  CONST_12  C3    C2   C1   C6     0.00   0.0  0
 AU4  CONST_13  C8    C7   C12  N15  180.00   0.0  0
 AU4  CONST_14  C10   C11  C12  N15  180.00   0.0  0
 AU4  CONST_15  C13   C9   C8   C7   180.00   0.0  0
 AU4  CONST_16  C13   C9   C10  C11  180.00   0.0  0
 AU4  CONST_17  C6    C5   C4   C13  180.00   0.0  0
 AU4  CONST_18  C2    C3   C4   C13  180.00   0.0  0
 AU4  CONST_19  N16   C1   C6   C5   180.00   0.0  0
 AU4  CONST_20  N16   C1   C2   C3   180.00   0.0  0
 AU4  CONST_21  H8    C8   C7   C12  180.00   0.0  0
 AU4  CONST_22  H10   C10  C11  C12  180.00   0.0  0
 AU4  CONST_23  H11   C11  C12  C7   180.00   0.0  0
 AU4  CONST_24  H7    C7   C12  C11  180.00   0.0  0
 AU4  CONST_25  H6    C6   C5   C4   180.00   0.0  0
 AU4  CONST_26  H2    C2   C3   C4   180.00   0.0  0
 AU4  CONST_27  H3    C3   C4   C5   180.00   0.0  0
 AU4  CONST_28  H5    C5   C6   C1   180.00   0.0  0
 AU4  CONST_29  C7    C12  N15  C14    0.00   0.0  0
 AU4  CONST_30  C11   C12  N15  C14  180.00   0.0  0
 AU4  CONST_31  C7    C12  N15  C15  180.00   0.0  0
 AU4  CONST_32  C11   C12  N15  C15    0.00   0.0  0
 AU4  CONST_33  C16   N16  C1   C6     0.00   0.0  0
 AU4  CONST_34  C17   N16  C1   C6   180.00   0.0  0
 AU4  CONST_35  C16   N16  C1   C2   180.00   0.0  0
 AU4  CONST_36  C17   N16  C1   C2     0.00   0.0  0
 AU4  Var_01    C4    C13  C9   C8   -72.88  30.0  2
 AU4  Var_02    C5    C4   C13  C9   136.41  30.0  2
 AU4  Var_03    H141  C14  N15  C12   60.39  30.0  3
 AU4  Var_04    H151  C15  N15  C12  -61.04  30.0  3
 AU4  Var_05    HN81  N8   C13  C9   -50.31  30.0  3
 AU4  Var_06    H161  C16  N16  C1    60.61  30.0  3
 AU4  Var_07    H171  C17  N16  C1    61.21  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
 AU4  plan-1  N15  0.020
 AU4  plan-1  C12  0.020
 AU4  plan-1  C7   0.020
 AU4  plan-1  C8   0.020
 AU4  plan-1  C11  0.020
 AU4  plan-1  C10  0.020
 AU4  plan-1  C9   0.020
 AU4  plan-1  C13  0.020
 AU4  plan-1  H7   0.020
 AU4  plan-1  H8   0.020
 AU4  plan-1  H11  0.020
 AU4  plan-1  H10  0.020
 AU4  plan-2  C13  0.020
 AU4  plan-2  C4   0.020
 AU4  plan-2  C5   0.020
 AU4  plan-2  C6   0.020
 AU4  plan-2  C1   0.020
 AU4  plan-2  C2   0.020
 AU4  plan-2  C3   0.020
 AU4  plan-2  N16  0.020
 AU4  plan-2  H5   0.020
 AU4  plan-2  H6   0.020
 AU4  plan-2  H2   0.020
 AU4  plan-2  H3   0.020
 AU4  plan-3  C14  0.020
 AU4  plan-3  N15  0.020
 AU4  plan-3  C15  0.020
 AU4  plan-3  C12  0.020
 AU4  plan-4  C1   0.020
 AU4  plan-4  N16  0.020
 AU4  plan-4  C17  0.020
 AU4  plan-4  C16  0.020

