# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:40:20 2020
#   Inital geometry file: a 141 line input string
#   Ligand name: (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O
#
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
 3A7  3A7  (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal  ligand  59  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3A7
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
 3A7  C1   C   CR6   0  -0.067   1.2837   0.2525   1.0350
 3A7  C2   C   CR16  0  -0.254   1.4348  -0.6821   0.0163
 3A7  C3   C   CR16  0  -0.224   2.6926  -1.0169  -0.4593
 3A7  C4   C   CR6   0  -0.110   3.8051  -0.3959   0.0894
 3A7  C5   C   CR16  0  -0.219   3.6775   0.5377   1.1082
 3A7  C6   C   CR16  0  -0.269   2.4133   0.8452   1.5875
 3A7  C7   C   CH2   0  -0.310  -0.8684   1.4310  -0.5316
 3A7  C18  C   C1    0   0.184  -5.0591  -2.5872   0.4495
 3A7  C17  C   CH1   0  -0.190  -3.6922  -2.2781  -0.1061
 3A7  C19  C   CH2   0  -0.530  -2.9387  -3.6114  -0.2146
 3A7  C20  C   CR5   0   0.300  -1.6315  -3.4785  -0.9202
 3A7  N3   N   NR15  0  -0.604  -0.5624  -4.2838  -0.6460
 3A7  C22  C   CR15  0   0.079   0.4445  -3.9417  -1.4744
 3A7  N2   N   N     0  -0.434   0.0978  -2.9594  -2.2657
 3A7  C21  C   CR15  0  -0.271  -1.1947  -2.6609  -1.9295
 3A7  N1   N   NH1   0  -0.602  -2.9623  -1.3367   0.7006
 3A7  C16  C   CH2   0  -0.265  -3.3894   0.0421   0.5602
 3A7  C15  C   CH1   0  -0.150  -2.4353   0.9674   1.3135
 3A7  C14  C   CH2   0  -0.414  -2.8806   2.4288   1.2933
 3A7  C13  C   CH1   0  -0.236  -2.6815   3.0983  -0.0617
 3A7  C12  C   CH2   0  -0.413  -3.0450   4.5792  -0.0333
 3A7  C11  C   CH2   0  -0.433  -2.8245   5.2330  -1.3942
 3A7  C10  C   CH2   0  -0.431  -1.3962   5.0209  -1.8872
 3A7  C9   C   CH2   0  -0.420  -1.0212   3.5419  -1.8999
 3A7  C8   C   CH1   0  -0.211  -1.2396   2.9086  -0.5299
 3A7  N    N   NT    0  -0.471  -1.0728   0.8392   0.7867
 3A7  C    C   C     0   0.520  -0.0593   0.5350   1.6323
 3A7  O    O   O     0  -0.476  -0.1966   0.4276   2.8429
 3A7  BR   BR  BR    0  -0.036   5.5226  -0.8291  -0.5593
 3A7  H1   H   HCR6  0   0.281   0.5706  -1.1660  -0.4209
 3A7  H2   H   HCR6  0   0.279   2.7859  -1.7486  -1.2506
 3A7  H3   H   HCR6  0   0.285   4.5456   1.0222   1.5340
 3A7  H4   H   HCR6  0   0.274   2.3150   1.5652   2.3894
 3A7  H5   H   HCH2  0   0.240  -1.4716   0.8961  -1.2715
 3A7  H6   H   HCH2  0   0.278   0.1680   1.3143  -0.8385
 3A7  H7   H   H     0   0.201  -5.6510  -3.2631  -0.1953
 3A7  H8   H   HCH1  0   0.246  -3.8849  -1.9151  -1.1345
 3A7  H9   H   HCH2  0   0.272  -2.7764  -4.0071   0.7919
 3A7  H10  H   HCH2  0   0.280  -3.5692  -4.3367  -0.7373
 3A7  H11  H   HNR5  0   0.420  -0.5324  -5.0109   0.0518
 3A7  H12  H   HCR5  0   0.281   1.4035  -4.4357  -1.4528
 3A7  H14  H   HCR5  0   0.255  -1.7473  -1.8805  -2.4312
 3A7  H15  H   HNH1  0   0.355  -1.9828  -1.3969   0.4463
 3A7  H17  H   HCH2  0   0.204  -3.4954   0.3414  -0.4941
 3A7  H18  H   HCH2  0   0.245  -4.3763   0.1678   1.0087
 3A7  H19  H   HCH1  0   0.272  -2.4134   0.6265   2.3472
 3A7  H20  H   HCH2  0   0.238  -3.9296   2.4872   1.5968
 3A7  H21  H   HCH2  0   0.233  -2.3078   2.9749   2.0501
 3A7  H22  H   HCH1  0   0.216  -3.3364   2.6113  -0.7984
 3A7  H23  H   HCH2  0   0.227  -4.0851   4.7013   0.2825
 3A7  H24  H   HCH2  0   0.208  -2.4296   5.0837   0.7211
 3A7  H25  H   HCH2  0   0.210  -3.5255   4.8052  -2.1193
 3A7  H26  H   HCH2  0   0.228  -3.0496   6.3009  -1.3396
 3A7  H27  H   HCH2  0   0.229  -1.2701   5.4469  -2.8854
 3A7  H28  H   HCH2  0   0.211  -0.7036   5.5585  -1.2308
 3A7  H29  H   HCH2  0   0.212  -1.6275   3.0148  -2.6456
 3A7  H30  H   HCH2  0   0.230   0.0217   3.4198  -2.2072
 3A7  H31  H   HCH1  0   0.218  -0.5776   3.4111   0.1910
 3A7  O1   O   O     0  -0.366  -5.5039  -2.1647   1.4844

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
 3A7  C3   C2   aromatic  1.386  0.020  1.386
 3A7  C3   C4   aromatic  1.387  0.020  1.387
 3A7  C2   C1   aromatic  1.391  0.020  1.391
 3A7  O    C    double    1.223  0.020  1.223
 3A7  BR   C4   single    1.886  0.020  1.886
 3A7  C4   C5   aromatic  1.388  0.020  1.388
 3A7  C1   C    single    1.497  0.020  1.497
 3A7  C1   C6   aromatic  1.390  0.020  1.390
 3A7  C    N    single    1.354  0.020  1.354
 3A7  C12  C11  single    1.526  0.020  1.526
 3A7  C12  C13  single    1.525  0.020  1.525
 3A7  C14  C15  single    1.528  0.020  1.528
 3A7  C14  C13  single    1.524  0.020  1.524
 3A7  N    C15  single    1.466  0.020  1.466
 3A7  N    C7   single    1.459  0.020  1.459
 3A7  C8   C13  single    1.528  0.020  1.528
 3A7  C8   C7   single    1.524  0.020  1.524
 3A7  C8   C9   single    1.525  0.020  1.525
 3A7  C5   C6   aromatic  1.387  0.020  1.387
 3A7  C10  C11  single    1.526  0.020  1.526
 3A7  C10  C9   single    1.526  0.020  1.526
 3A7  C15  C16  single    1.528  0.020  1.528
 3A7  N2   C21  aromatic  1.368  0.020  1.368
 3A7  N2   C22  aromatic  1.308  0.020  1.308
 3A7  C21  C20  aromatic  1.370  0.020  1.370
 3A7  C22  N3   aromatic  1.348  0.020  1.348
 3A7  C16  N1   single    1.450  0.020  1.450
 3A7  N1   C17  single    1.439  0.020  1.439
 3A7  C20  N3   aromatic  1.366  0.020  1.366
 3A7  C20  C19  single    1.491  0.020  1.491
 3A7  C17  C19  single    1.535  0.020  1.535
 3A7  C17  C18  single    1.507  0.020  1.507
 3A7  C18  O1   double    1.203  0.020  1.203
 3A7  C2   H1   single    0.930  0.020  1.080
 3A7  C3   H2   single    0.930  0.020  1.080
 3A7  C5   H3   single    0.930  0.020  1.080
 3A7  C6   H4   single    0.930  0.020  1.080
 3A7  C7   H5   single    0.970  0.020  1.090
 3A7  C7   H6   single    0.970  0.020  1.090
 3A7  C18  H7   single    0.930  0.020  1.080
 3A7  C17  H8   single    0.970  0.020  1.090
 3A7  C19  H9   single    0.970  0.020  1.090
 3A7  C19  H10  single    0.970  0.020  1.090
 3A7  N3   H11  single    0.860  0.020  1.020
 3A7  C22  H12  single    0.930  0.020  1.080
 3A7  C21  H14  single    0.930  0.020  1.080
 3A7  N1   H15  single    0.890  0.020  1.040
 3A7  C16  H17  single    0.970  0.020  1.090
 3A7  C16  H18  single    0.970  0.020  1.090
 3A7  C15  H19  single    0.970  0.020  1.090
 3A7  C14  H20  single    0.970  0.020  1.090
 3A7  C14  H21  single    0.970  0.020  1.090
 3A7  C13  H22  single    0.970  0.020  1.090
 3A7  C12  H23  single    0.970  0.020  1.090
 3A7  C12  H24  single    0.970  0.020  1.090
 3A7  C11  H25  single    0.970  0.020  1.090
 3A7  C11  H26  single    0.970  0.020  1.090
 3A7  C10  H27  single    0.970  0.020  1.090
 3A7  C10  H28  single    0.970  0.020  1.090
 3A7  C9   H29  single    0.970  0.020  1.090
 3A7  C9   H30  single    0.970  0.020  1.090
 3A7  C8   H31  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
 3A7  C    C1   C6   119.34  3.000
 3A7  C6   C1   C2   119.30  3.000
 3A7  C    C1   C2   121.11  3.000
 3A7  H1   C2   C3   118.55  3.000
 3A7  H1   C2   C1   120.63  3.000
 3A7  C3   C2   C1   120.82  3.000
 3A7  H2   C3   C4   121.53  3.000
 3A7  H2   C3   C2   119.52  3.000
 3A7  C4   C3   C2   118.94  3.000
 3A7  BR   C4   C5   119.38  3.000
 3A7  C5   C4   C3   121.19  3.000
 3A7  BR   C4   C3   119.43  3.000
 3A7  H3   C5   C6   119.77  3.000
 3A7  H3   C5   C4   121.11  3.000
 3A7  C6   C5   C4   119.13  3.000
 3A7  H4   C6   C5   119.11  3.000
 3A7  H4   C6   C1   120.29  3.000
 3A7  C5   C6   C1   120.59  3.000
 3A7  H6   C7   H5   106.39  3.000
 3A7  H6   C7   N    110.17  3.000
 3A7  H5   C7   N    109.60  3.000
 3A7  H6   C7   C8   109.67  3.000
 3A7  H5   C7   C8   109.91  3.000
 3A7  N    C7   C8   110.99  3.000
 3A7  H7   C18  C17  113.31  3.000
 3A7  H7   C18  O1   121.22  3.000
 3A7  C17  C18  O1   125.47  3.000
 3A7  H8   C17  N1   113.24  3.000
 3A7  H8   C17  C19  107.72  3.000
 3A7  N1   C17  C19  111.03  3.000
 3A7  H8   C17  C18  104.58  3.000
 3A7  C19  C17  C18  107.04  3.000
 3A7  N1   C17  C18  112.80  3.000
 3A7  H10  C19  H9   106.58  3.000
 3A7  H10  C19  C20  109.76  3.000
 3A7  H9   C19  C20  109.73  3.000
 3A7  H10  C19  C17  109.06  3.000
 3A7  H9   C19  C17  108.78  3.000
 3A7  C20  C19  C17  112.72  3.000
 3A7  C21  C20  N3   104.48  3.000
 3A7  N3   C20  C19  122.58  3.000
 3A7  C21  C20  C19  132.92  3.000
 3A7  H11  N3   C22  125.88  3.000
 3A7  H11  N3   C20  125.97  3.000
 3A7  C22  N3   C20  108.16  3.000
 3A7  H12  C22  N2   126.26  3.000
 3A7  H12  C22  N3   122.37  3.000
 3A7  N2   C22  N3   111.37  3.000
 3A7  C21  N2   C22  105.40  3.000
 3A7  H14  C21  N2   121.79  3.000
 3A7  H14  C21  C20  127.61  3.000
 3A7  N2   C21  C20  110.60  3.000
 3A7  H15  N1   C16  108.47  3.000
 3A7  H15  N1   C17  108.10  3.000
 3A7  C16  N1   C17  114.73  3.000
 3A7  H18  C16  H17  105.97  3.000
 3A7  H18  C16  C15  107.00  3.000
 3A7  H17  C16  C15  111.57  3.000
 3A7  H18  C16  N1   109.64  3.000
 3A7  H17  C16  N1   112.31  3.000
 3A7  C15  C16  N1   110.13  3.000
 3A7  H19  C15  N    107.16  3.000
 3A7  H19  C15  C14  108.54  3.000
 3A7  N    C15  C14  110.47  3.000
 3A7  H19  C15  C16  106.92  3.000
 3A7  N    C15  C16  110.50  3.000
 3A7  C14  C15  C16  113.00  3.000
 3A7  H21  C14  H20  106.46  3.000
 3A7  H21  C14  C13  109.09  3.000
 3A7  H20  C14  C13  110.40  3.000
 3A7  H21  C14  C15  108.38  3.000
 3A7  H20  C14  C15  109.09  3.000
 3A7  C13  C14  C15  113.19  3.000
 3A7  H22  C13  C8   107.57  3.000
 3A7  H22  C13  C12  107.49  3.000
 3A7  C8   C13  C12  110.56  3.000
 3A7  H22  C13  C14  108.86  3.000
 3A7  C8   C13  C14  109.94  3.000
 3A7  C12  C13  C14  112.26  3.000
 3A7  H24  C12  H23  106.48  3.000
 3A7  H24  C12  C11  109.59  3.000
 3A7  H23  C12  C11  110.31  3.000
 3A7  H24  C12  C13  109.01  3.000
 3A7  H23  C12  C13  109.91  3.000
 3A7  C11  C12  C13  111.41  3.000
 3A7  H26  C11  H25  106.43  3.000
 3A7  H26  C11  C10  110.17  3.000
 3A7  H25  C11  C10  109.32  3.000
 3A7  H26  C11  C12  110.15  3.000
 3A7  H25  C11  C12  109.30  3.000
 3A7  C10  C11  C12  111.34  3.000
 3A7  H28  C10  H27  106.45  3.000
 3A7  H28  C10  C9   108.99  3.000
 3A7  H27  C10  C9   110.00  3.000
 3A7  H28  C10  C11  109.27  3.000
 3A7  H27  C10  C11  110.43  3.000
 3A7  C9   C10  C11  111.56  3.000
 3A7  H30  C9   H29  106.41  3.000
 3A7  H30  C9   C8   110.03  3.000
 3A7  H29  C9   C8   109.40  3.000
 3A7  H30  C9   C10  110.17  3.000
 3A7  H29  C9   C10  109.62  3.000
 3A7  C8   C9   C10  111.09  3.000
 3A7  H31  C8   C9   108.23  3.000
 3A7  H31  C8   C13  108.08  3.000
 3A7  C9   C8   C13  111.04  3.000
 3A7  H31  C8   C7   107.28  3.000
 3A7  C9   C8   C7   111.52  3.000
 3A7  C13  C8   C7   110.53  3.000
 3A7  C    N    C15  119.38  3.000
 3A7  C15  N    C7   114.78  3.000
 3A7  C    N    C7   123.38  3.000
 3A7  O    C    N    123.62  3.000
 3A7  N    C    C1   117.69  3.000
 3A7  O    C    C1   118.63  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
 3A7  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 3A7  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 3A7  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 3A7  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 3A7  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 3A7  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 3A7  CONST_07  C22  N2   C21  C20     0.00   0.0  0
 3A7  CONST_08  N2   C22  N3   C20     0.00   0.0  0
 3A7  CONST_09  C21  N2   C22  N3      0.00   0.0  0
 3A7  CONST_10  N2   C21  C20  N3      0.00   0.0  0
 3A7  CONST_11  C21  C20  N3   C22     0.00   0.0  0
 3A7  CONST_12  BR   C4   C3   C2    180.00   0.0  0
 3A7  CONST_13  C    C1   C2   C3    180.00   0.0  0
 3A7  CONST_14  C    C1   C6   C5    180.00   0.0  0
 3A7  CONST_15  BR   C4   C5   C6    180.00   0.0  0
 3A7  CONST_16  N2   C21  C20  C19   180.00   0.0  0
 3A7  CONST_17  C22  N3   C20  C19   180.00   0.0  0
 3A7  CONST_18  C15  N    C    C1    180.00   0.0  0
 3A7  CONST_20  H2   C3   C2   C1    180.00   0.0  0
 3A7  CONST_21  H3   C5   C6   C1    180.00   0.0  0
 3A7  CONST_22  H4   C6   C1   C2    180.00   0.0  0
 3A7  CONST_23  H1   C2   C3   C4    180.00   0.0  0
 3A7  CONST_24  H12  C22  N3   C20   180.00   0.0  0
 3A7  CONST_25  H14  C21  C20  N3    180.00   0.0  0
 3A7  CONST_26  H11  N3   C22  N2    180.00   0.0  0
 3A7  CONST_28  O    C    N    C15     0.00   0.0  0
 3A7  Var_01    C8   C7   N    C15    57.00  30.0  1
 3A7  Var_02    C10  C11  C12  C13   -55.03  30.0  1
 3A7  Var_03    C9   C10  C11  C12    54.25  30.0  1
 3A7  Var_04    C8   C9   C10  C11   -54.91  30.0  1
 3A7  Var_05    N    C    C1   C2    -52.16  30.0  2
 3A7  Var_06    C21  C20  C19  C17   -32.03  30.0  2
 3A7  Var_07    C15  C16  N1   C17  -172.60  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3A7  chir_01  C17  N1  C19  C18  negativ
 3A7  chir_02  C15  N   C16  C14  positiv
 3A7  chir_03  C13  C8  C14  C12  negativ
 3A7  chir_04  C8   C9  C7   C13  positiv

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
 3A7  plan-1  C19  0.020
 3A7  plan-1  C20  0.020
 3A7  plan-1  N3   0.020
 3A7  plan-1  C22  0.020
 3A7  plan-1  N2   0.020
 3A7  plan-1  C21  0.020
 3A7  plan-1  H11  0.020
 3A7  plan-1  H12  0.020
 3A7  plan-1  H14  0.020
 3A7  plan-2  C1   0.020
 3A7  plan-2  C2   0.020
 3A7  plan-2  C3   0.020
 3A7  plan-2  C4   0.020
 3A7  plan-2  C5   0.020
 3A7  plan-2  C6   0.020
 3A7  plan-2  C    0.020
 3A7  plan-2  BR   0.020
 3A7  plan-2  H1   0.020
 3A7  plan-2  H2   0.020
 3A7  plan-2  H3   0.020
 3A7  plan-2  H4   0.020
 3A7  plan-3  C1   0.020
 3A7  plan-3  C7   0.020
 3A7  plan-3  C15  0.020
 3A7  plan-3  N    0.020
 3A7  plan-3  C    0.020
 3A7  plan-3  O    0.020
 3A7  plan-4  C18  0.020
 3A7  plan-4  C17  0.020
 3A7  plan-4  H7   0.020
 3A7  plan-4  O1   0.020

