# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 13:56:59 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
#
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
 A0U  A0U  "~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate"  ligand  47  23  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A0U
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
 A0U  C4   C  CR16  0  -0.308  -1.2993  28.8465   -7.1172
 A0U  C14  C  CH3   0  -0.673   2.6700  33.9434   -7.1519
 A0U  C5   C  CR16  0  -0.238  -2.1081  29.9027   -7.5220
 A0U  C6   C  CR16  0  -0.266  -1.5634  30.9619   -8.2327
 A0U  C11  C  C1    0   0.132   6.4905  28.8864   -6.7560
 A0U  C7   C  CR16  0  -0.241  -0.2069  30.9571   -8.5394
 A0U  C8   C  CR16  0  -0.301   0.5958  29.9001   -8.1384
 A0U  C9   C  C     0   0.556   3.2465  28.3400   -6.6459
 A0U  C10  C  CH2   0  -0.434   4.2462  29.1188   -5.7924
 A0U  C12  C  C     0   0.759   4.7853  31.7946   -7.2470
 A0U  C13  C  CT    0   0.190   3.7485  33.7853   -8.2158
 A0U  N1   N  NT    0  -0.440   2.0206  28.1502   -6.1214
 A0U  N2   N  NT    0  -0.281   5.3340  29.6016   -6.5985
 A0U  C3   C  CR6   0   0.124   0.0567  28.8310   -7.4218
 A0U  N3   N  N     0  -0.635   6.7508  27.8520   -6.0719
 A0U  C1   C  CH3   0  -0.545   1.6388  28.6480   -4.8133
 A0U  C2   C  CH2   0  -0.406   0.9351  27.6880   -6.9694
 A0U  O1   O  O     0  -0.493   3.5675  27.9560   -7.7620
 A0U  N4   N  NH1   0  -0.533   5.0165  30.4863   -7.5909
 A0U  O2   O  O     0  -0.481   5.0874  32.2742   -6.1813
 A0U  O3   O  O2    0  -0.496   4.2103  32.4053   -8.2709
 A0U  C15  C  CH3   0  -0.663   3.1450  33.9982   -9.5982
 A0U  C16  C  CH3   0  -0.668   4.9128  34.7429   -7.9981
 A0U  H1   H  HCR6  0   0.252  -1.7301  28.0264   -6.5544
 A0U  H2   H  HCH3  0   0.245   3.0565  33.8236   -6.1421
 A0U  H3   H  HCH3  0   0.238   2.2422  34.9437   -7.2265
 A0U  H4   H  HCH3  0   0.237   1.8621  33.2262   -7.3070
 A0U  H5   H  HCR6  0   0.254  -3.1618  29.8987   -7.2743
 A0U  H6   H  HCR6  0   0.254  -2.1889  31.7881   -8.5451
 A0U  H7   H  H     0   0.242   7.1436  29.3350   -7.5052
 A0U  H8   H  HCR6  0   0.261   0.2277  31.7792   -9.0946
 A0U  H9   H  HCR6  0   0.253   1.6491  29.9124   -8.3926
 A0U  H10  H  HCH2  0   0.305   4.6478  28.4850   -5.0000
 A0U  H11  H  HCH2  0   0.289   3.7649  29.9691   -5.3059
 A0U  H12  H  H     0   0.345   7.6728  27.5079   -6.3088
 A0U  H13  H  HCH3  0   0.268   2.4402  28.5185   -4.0898
 A0U  H14  H  HCH3  0   0.247   1.3492  29.7011   -4.8356
 A0U  H15  H  HCH3  0   0.266   0.7881  28.0713   -4.4554
 A0U  H16  H  HCH2  0   0.271   0.3411  26.9603   -6.4127
 A0U  H17  H  HCH2  0   0.280   1.3576  27.1664   -7.8264
 A0U  H18  H  HNH1  0   0.401   4.5246  30.1051   -8.3904
 A0U  H19  H  HCH3  0   0.233   2.7524  35.0116   -9.6756
 A0U  H20  H  HCH3  0   0.239   3.8913  33.8655  -10.3828
 A0U  H21  H  HCH3  0   0.244   2.3229  33.3044   -9.7810
 A0U  H22  H  HCH3  0   0.245   5.3327  34.6674   -6.9979
 A0U  H23  H  HCH3  0   0.237   5.7051  34.5658   -8.7269
 A0U  H24  H  HCH3  0   0.236   4.5604  35.7657   -8.1352

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
 A0U  C15  C13  single    1.523  0.020  1.523
 A0U  C6   C7   aromatic  1.391  0.020  1.391
 A0U  C6   C5   aromatic  1.387  0.020  1.387
 A0U  C7   C8   aromatic  1.386  0.020  1.386
 A0U  O3   C13  single    1.456  0.020  1.456
 A0U  O3   C12  single    1.324  0.020  1.324
 A0U  C13  C16  single    1.523  0.020  1.523
 A0U  C13  C14  single    1.523  0.020  1.523
 A0U  C5   C4   aromatic  1.391  0.020  1.391
 A0U  N4   C12  single    1.372  0.020  1.372
 A0U  N4   N2   single    1.367  0.020  1.367
 A0U  C8   C3   aromatic  1.395  0.020  1.395
 A0U  C4   C3   aromatic  1.390  0.020  1.390
 A0U  C3   C2   single    1.511  0.020  1.511
 A0U  C12  O2   double    1.207  0.020  1.207
 A0U  O1   C9   double    1.223  0.020  1.223
 A0U  C11  N2   single    1.369  0.020  1.369
 A0U  C11  N3   double    1.267  0.020  1.267
 A0U  N2   C10  single    1.438  0.020  1.438
 A0U  C2   N1   single    1.453  0.020  1.453
 A0U  C9   N1   single    1.347  0.020  1.347
 A0U  C9   C10  single    1.528  0.020  1.528
 A0U  N1   C1   single    1.451  0.020  1.451
 A0U  C4   H1   single    0.930  0.020  1.080
 A0U  C14  H2   single    0.970  0.020  1.090
 A0U  C14  H3   single    0.970  0.020  1.090
 A0U  C14  H4   single    0.970  0.020  1.090
 A0U  C5   H5   single    0.930  0.020  1.080
 A0U  C6   H6   single    0.930  0.020  1.080
 A0U  C11  H7   single    0.930  0.020  1.080
 A0U  C7   H8   single    0.930  0.020  1.080
 A0U  C8   H9   single    0.930  0.020  1.080
 A0U  C10  H10  single    0.970  0.020  1.090
 A0U  C10  H11  single    0.970  0.020  1.090
 A0U  N3   H12  single    0.890  0.020  1.040
 A0U  C1   H13  single    0.970  0.020  1.090
 A0U  C1   H14  single    0.970  0.020  1.090
 A0U  C1   H15  single    0.970  0.020  1.090
 A0U  C2   H16  single    0.970  0.020  1.090
 A0U  C2   H17  single    0.970  0.020  1.090
 A0U  N4   H18  single    0.890  0.020  1.040
 A0U  C15  H19  single    0.970  0.020  1.090
 A0U  C15  H20  single    0.970  0.020  1.090
 A0U  C15  H21  single    0.970  0.020  1.090
 A0U  C16  H22  single    0.970  0.020  1.090
 A0U  C16  H23  single    0.970  0.020  1.090
 A0U  C16  H24  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
 A0U  H1   C4   C3   119.55  3.000
 A0U  H1   C4   C5   119.65  3.000
 A0U  C3   C4   C5   120.81  3.000
 A0U  H4   C14  H3   107.62  3.000
 A0U  H4   C14  H2   108.82  3.000
 A0U  H3   C14  H2   107.70  3.000
 A0U  H4   C14  C13  110.89  3.000
 A0U  H3   C14  C13  108.98  3.000
 A0U  H2   C14  C13  112.67  3.000
 A0U  H5   C5   C6   120.16  3.000
 A0U  H5   C5   C4   119.79  3.000
 A0U  C6   C5   C4   120.05  3.000
 A0U  H6   C6   C7   120.17  3.000
 A0U  H6   C6   C5   120.26  3.000
 A0U  C7   C6   C5   119.57  3.000
 A0U  H7   C11  N3   125.72  3.000
 A0U  H7   C11  N2   111.72  3.000
 A0U  N3   C11  N2   122.54  3.000
 A0U  H8   C7   C8   119.64  3.000
 A0U  H8   C7   C6   120.13  3.000
 A0U  C8   C7   C6   120.23  3.000
 A0U  H9   C8   C3   120.31  3.000
 A0U  H9   C8   C7   119.10  3.000
 A0U  C3   C8   C7   120.59  3.000
 A0U  O1   C9   N1   123.36  3.000
 A0U  N1   C9   C10  116.73  3.000
 A0U  O1   C9   C10  119.87  3.000
 A0U  H11  C10  H10  106.92  3.000
 A0U  H11  C10  N2   108.78  3.000
 A0U  H10  C10  N2   108.89  3.000
 A0U  H11  C10  C9   110.95  3.000
 A0U  H10  C10  C9   110.51  3.000
 A0U  N2   C10  C9   110.67  3.000
 A0U  O3   C12  O2   127.47  3.000
 A0U  O2   C12  N4   123.91  3.000
 A0U  O3   C12  N4   108.61  3.000
 A0U  C16  C13  C15  110.16  3.000
 A0U  C16  C13  O3   111.03  3.000
 A0U  C15  C13  O3   102.93  3.000
 A0U  C16  C13  C14  112.09  3.000
 A0U  O3   C13  C14  110.45  3.000
 A0U  C15  C13  C14  109.81  3.000
 A0U  C2   N1   C1   116.03  3.000
 A0U  C1   N1   C9   122.84  3.000
 A0U  C2   N1   C9   119.84  3.000
 A0U  N4   N2   C10  116.66  3.000
 A0U  C10  N2   C11  121.90  3.000
 A0U  N4   N2   C11  116.80  3.000
 A0U  C2   C3   C8   120.59  3.000
 A0U  C2   C3   C4   120.66  3.000
 A0U  C8   C3   C4   118.74  3.000
 A0U  H12  N3   C11  109.76  3.000
 A0U  H15  C1   H14  108.08  3.000
 A0U  H15  C1   H13  107.11  3.000
 A0U  H14  C1   H13  108.89  3.000
 A0U  H15  C1   N1   108.69  3.000
 A0U  H14  C1   N1   112.46  3.000
 A0U  H13  C1   N1   111.41  3.000
 A0U  H17  C2   H16  107.05  3.000
 A0U  H17  C2   C3   110.63  3.000
 A0U  H16  C2   C3   109.91  3.000
 A0U  H17  C2   N1   108.78  3.000
 A0U  H16  C2   N1   108.72  3.000
 A0U  C3   C2   N1   111.62  3.000
 A0U  H18  N4   N2   116.24  3.000
 A0U  H18  N4   C12  118.34  3.000
 A0U  N2   N4   C12  118.31  3.000
 A0U  C13  O3   C12  123.07  3.000
 A0U  H21  C15  H20  108.52  3.000
 A0U  H21  C15  H19  107.94  3.000
 A0U  H20  C15  H19  107.97  3.000
 A0U  H21  C15  C13  111.20  3.000
 A0U  H20  C15  C13  111.39  3.000
 A0U  H19  C15  C13  109.71  3.000
 A0U  H24  C16  H23  107.64  3.000
 A0U  H24  C16  H22  107.80  3.000
 A0U  H23  C16  H22  108.83  3.000
 A0U  H24  C16  C13  108.95  3.000
 A0U  H23  C16  C13  110.95  3.000
 A0U  H22  C16  C13  112.52  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
 A0U  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 A0U  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 A0U  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 A0U  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 A0U  CONST_05  C3   C8   C7   C6      0.00   0.0  0
 A0U  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 A0U  CONST_07  C2   C3   C4   C5    180.00   0.0  0
 A0U  CONST_08  C2   C3   C8   C7    180.00   0.0  0
 A0U  CONST_09  H6   C6   C5   C4    180.00   0.0  0
 A0U  CONST_10  H9   C8   C3   C4    180.00   0.0  0
 A0U  CONST_11  H8   C7   C6   C5    180.00   0.0  0
 A0U  CONST_12  H9   C8   C7   C6    180.00   0.0  0
 A0U  CONST_13  H1   C4   C5   C6    180.00   0.0  0
 A0U  CONST_14  H5   C5   C6   C7    180.00   0.0  0
 A0U  CONST_15  H6   C6   C7   C8    180.00   0.0  0
 A0U  CONST_16  H1   C4   C3   C8    180.00   0.0  0
 A0U  CONST_17  H8   C7   C8   C3    180.00   0.0  0
 A0U  CONST_18  H5   C5   C4   C3    180.00   0.0  0
 A0U  CONST_19  C2   N1   C9   C10   180.00   0.0  0
 A0U  CONST_20  C1   N1   C9   C10     0.00   0.0  0
 A0U  CONST_21  O1   C9   N1   C1    180.00   0.0  0
 A0U  CONST_22  O1   C9   N1   C2      0.00   0.0  0
 A0U  CONST_23  N3   C11  N2   C10     0.00   0.0  0
 A0U  CONST_25  H7   C11  N2   C10   180.00   0.0  0
 A0U  CONST_26  H12  N3   C11  N2    180.00   0.0  0
 A0U  CONST_28  H12  N3   C11  H7      0.00   0.0  0
 A0U  Var_01    N1   C2   C3   C4   -120.80  30.0  2
 A0U  Var_02    N1   C2   C3   C8     58.34  30.0  2
 A0U  Var_03    H16  C2   C3   C4     -0.09  30.0  2
 A0U  Var_04    H17  C2   C3   C4    117.92  30.0  2
 A0U  Var_05    H16  C2   C3   C8    179.04  30.0  2
 A0U  Var_06    H17  C2   C3   C8    -62.95  30.0  2
 A0U  Var_07    C3   C2   N1   C9    -98.75  30.0  2
 A0U  Var_08    C1   N1   C2   C3     68.64  30.0  3
 A0U  Var_09    C12  O3   C13  C14   -61.43  30.0  3
 A0U  Var_10    C12  N4   N2   C11  -125.42  30.0  1
 A0U  Var_11    C9   C10  N2   C11   -92.57  30.0  3
 A0U  Var_12    N4   N2   C10  C9     62.50  30.0  1
 A0U  Var_13    C12  N4   N2   C10    78.22  30.0  1
 A0U  Var_14    C15  C13  O3   C12  -178.60  30.0  3
 A0U  Var_15    C16  C13  O3   C12    63.55  30.0  3
 A0U  Var_16    N4   C12  O3   C13   175.91  30.0  3
 A0U  Var_17    O2   C12  O3   C13    -4.96  30.0  3
 A0U  Var_18    N2   C10  C9   N1   -162.23  30.0  3
 A0U  Var_19    O3   C12  N4   N2   -166.07  30.0  2
 A0U  Var_20    O2   C12  N4   N2     14.77  30.0  2
 A0U  Var_21    O1   C9   C10  N2     15.79  30.0  2
 A0U  Var_22    H19  C15  C13  C14    61.96  30.0  3
 A0U  Var_23    H20  C15  C13  C14  -178.55  30.0  3
 A0U  Var_24    H21  C15  C13  C14   -57.37  30.0  3
 A0U  Var_25    H22  C16  C13  C14    53.77  30.0  3
 A0U  Var_26    H23  C16  C13  C14   175.97  30.0  3
 A0U  Var_27    H24  C16  C13  C14   -65.71  30.0  3
 A0U  Var_28    H18  N4   N2   C11    84.52  30.0  1
 A0U  Var_29    H10  C10  N2   C11    29.09  30.0  3
 A0U  Var_30    H11  C10  N2   C11   145.28  30.0  3
 A0U  Var_31    H16  C2   N1   C9    139.85  30.0  2
 A0U  Var_32    H17  C2   N1   C9     23.60  30.0  2
 A0U  Var_33    H13  C1   N1   C9    -40.71  30.0  3
 A0U  Var_34    H14  C1   N1   C9     81.87  30.0  3
 A0U  Var_35    H15  C1   N1   C9   -158.50  30.0  3
 A0U  Var_36    H18  N4   N2   C10   -71.85  30.0  1
 A0U  Var_37    H10  C10  C9   N1     77.06  30.0  3
 A0U  Var_38    H11  C10  C9   N1    -41.37  30.0  3
 A0U  Var_39    H16  C2   N1   C1    -52.76  30.0  2
 A0U  Var_40    H17  C2   N1   C1   -169.01  30.0  2
 A0U  Var_41    H13  C1   N1   C2    152.32  30.0  3
 A0U  Var_42    H14  C1   N1   C2    -85.10  30.0  3
 A0U  Var_43    H15  C1   N1   C2     34.53  30.0  3
 A0U  Var_44    H10  C10  C9   O1   -104.92  30.0  3
 A0U  Var_45    H11  C10  C9   O1    136.65  30.0  3
 A0U  Var_46    H10  C10  N2   N4   -175.84  30.0  3
 A0U  Var_47    H11  C10  N2   N4    -59.65  30.0  3
 A0U  Var_48    H18  N4   C12  O2    164.21  30.0  1
 A0U  Var_49    H19  C15  C13  O3    179.58  30.0  3
 A0U  Var_50    H20  C15  C13  O3    -60.93  30.0  3
 A0U  Var_51    H21  C15  C13  O3     60.26  30.0  3
 A0U  Var_52    H22  C16  C13  O3    -70.28  30.0  3
 A0U  Var_53    H23  C16  C13  O3     51.91  30.0  3
 A0U  Var_54    H24  C16  C13  O3    170.23  30.0  3
 A0U  Var_55    H2   C14  C13  O3     68.52  30.0  3
 A0U  Var_56    H3   C14  C13  O3   -172.01  30.0  3
 A0U  Var_57    H4   C14  C13  O3    -53.72  30.0  3
 A0U  Var_58    H18  N4   C12  O3    -16.63  30.0  1
 A0U  Var_59    H22  C16  C13  C15   176.36  30.0  3
 A0U  Var_60    H23  C16  C13  C15   -61.44  30.0  3
 A0U  Var_61    H24  C16  C13  C15    56.88  30.0  3
 A0U  Var_62    H2   C14  C13  C15  -178.64  30.0  3
 A0U  Var_63    H3   C14  C13  C15   -59.17  30.0  3
 A0U  Var_64    H4   C14  C13  C15    59.11  30.0  3
 A0U  Var_65    H19  C15  C13  C16   -61.97  30.0  3
 A0U  Var_66    H20  C15  C13  C16    57.53  30.0  3
 A0U  Var_67    H21  C15  C13  C16   178.71  30.0  3
 A0U  Var_68    H2   C14  C13  C16   -55.86  30.0  3
 A0U  Var_69    H3   C14  C13  C16    63.61  30.0  3
 A0U  Var_70    H4   C14  C13  C16  -178.10  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
 A0U  plan-1  C4   0.020
 A0U  plan-1  C5   0.020
 A0U  plan-1  C6   0.020
 A0U  plan-1  C7   0.020
 A0U  plan-1  C8   0.020
 A0U  plan-1  C3   0.020
 A0U  plan-1  C2   0.020
 A0U  plan-1  H1   0.020
 A0U  plan-1  H5   0.020
 A0U  plan-1  H6   0.020
 A0U  plan-1  H8   0.020
 A0U  plan-1  H9   0.020
 A0U  plan-2  C9   0.020
 A0U  plan-2  C10  0.020
 A0U  plan-2  N1   0.020
 A0U  plan-2  C1   0.020
 A0U  plan-2  C2   0.020
 A0U  plan-2  O1   0.020
 A0U  plan-3  C11  0.020
 A0U  plan-3  C10  0.020
 A0U  plan-3  N2   0.020
 A0U  plan-3  N3   0.020
 A0U  plan-3  N4   0.020
 A0U  plan-3  H7   0.020
 A0U  plan-3  H12  0.020
 A0U  plan-4  C12  0.020
 A0U  plan-4  N4   0.020
 A0U  plan-4  O2   0.020
 A0U  plan-4  O3   0.020

