# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 04:25:07 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)Cc2ccccc2C(=N1)N[C@@H](Cc3ccccc3)C(O)=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
 1CH  1CH  N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-phenylalanine  ligand  45  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CH
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
 1CH  O17  O  OC    -1  -0.621  -1.6203  -3.6009  -0.4670
 1CH  C15  C  C      0   0.409  -1.0329  -2.6204  -0.9677
 1CH  O16  O  O      0  -0.602  -0.2435  -2.6241  -1.9277
 1CH  C14  C  CH1    0  -0.171  -1.3910  -1.2453  -0.3489
 1CH  C18  C  CH2    0  -0.552  -2.7508  -0.7826  -0.8887
 1CH  C19  C  CR6    0   0.169  -3.2421   0.4694  -0.2198
 1CH  C24  C  CR16   0  -0.313  -3.8924   0.3994   1.0110
 1CH  C23  C  CR16   0  -0.240  -4.3204   1.5493   1.6606
 1CH  C22  C  CR16   0  -0.277  -4.1025   2.7956   1.0865
 1CH  C21  C  CR16   0  -0.243  -3.4577   2.8790  -0.1408
 1CH  C20  C  CR16   0  -0.313  -3.0315   1.7247  -0.7851
 1CH  N13  N  NH1    0  -0.648  -0.4069  -0.2241  -0.6007
 1CH  C10  C  C      0   0.439   0.8137  -0.2920   0.0082
 1CH  N9   N  N      0  -0.430   1.0255  -1.1257   0.9527
 1CH  C8   C  CT     0   0.037   2.3109  -1.1065   1.6365
 1CH  C12  C  CH3    0  -0.636   2.2717  -0.0768   2.7705
 1CH  C11  C  CH3    0  -0.637   2.5340  -2.4943   2.2307
 1CH  C7   C  CH2    0  -0.490   3.4485  -0.7895   0.6589
 1CH  C2   C  CR6    0   0.118   3.1506   0.4594  -0.1099
 1CH  C3   C  CR6    0  -0.015   1.8172   0.7027  -0.4457
 1CH  C4   C  CR16   0  -0.300   1.4758   1.8669  -1.1297
 1CH  C5   C  CR16   0  -0.260   2.4582   2.7713  -1.5071
 1CH  C6   C  CR16   0  -0.247   3.7864   2.5199  -1.1907
 1CH  C1   C  CR16   0  -0.330   4.1270   1.3703  -0.4890
 1CH  H2   H  HCH1   0   0.228  -1.4769  -1.3673   0.7328
 1CH  H3   H  HCH2   0   0.242  -2.6804  -0.6276  -1.9701
 1CH  H4   H  HCH2   0   0.254  -3.4669  -1.5918  -0.7339
 1CH  H5   H  HCR6   0   0.243  -4.0674  -0.5694   1.4656
 1CH  H6   H  HCR6   0   0.250  -4.8284   1.4717   2.6137
 1CH  H7   H  HCR6   0   0.251  -4.4344   3.6945   1.5898
 1CH  H8   H  HCR6   0   0.251  -3.2856   3.8451  -0.5982
 1CH  H9   H  HCR6   0   0.237  -2.5324   1.8012  -1.7440
 1CH  H10  H  HNH1   0   0.367  -0.3749   0.0844  -1.5604
 1CH  H11  H  HCH3   0   0.226   1.4268  -0.2731   3.4326
 1CH  H12  H  HCH3   0   0.218   3.1834  -0.1190   3.3696
 1CH  H13  H  HCH3   0   0.226   2.1660   0.9410   2.3911
 1CH  H14  H  HCH3   0   0.223   2.5338  -3.2566   1.4501
 1CH  H15  H  HCH3   0   0.212   3.4887  -2.5456   2.7579
 1CH  H16  H  HCH3   0   0.222   1.7430  -2.7402   2.9412
 1CH  H17  H  HCH2   0   0.244   4.4011  -0.7021   1.1868
 1CH  H18  H  HCH2   0   0.250   3.5533  -1.6263  -0.0429
 1CH  H19  H  HCR6   0   0.247   0.4404   2.0896  -1.3543
 1CH  H20  H  HCR6   0   0.257   2.1847   3.6741  -2.0373
 1CH  H21  H  HCR6   0   0.257   4.5561   3.2245  -1.4786
 1CH  H22  H  HCR6   0   0.249   5.1618   1.1836  -0.2269

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
 1CH  C5   C6   aromatic  1.388  0.020  1.388
 1CH  C5   C4   aromatic  1.388  0.020  1.388
 1CH  C6   C1   aromatic  1.389  0.020  1.389
 1CH  C4   C3   aromatic  1.393  0.020  1.393
 1CH  O16  C15  deloc     1.243  0.020  1.243
 1CH  C1   C2   aromatic  1.388  0.020  1.388
 1CH  C3   C2   aromatic  1.396  0.020  1.396
 1CH  C3   C10  single    1.484  0.020  1.484
 1CH  C2   C7   single    1.496  0.020  1.496
 1CH  C15  O17  deloc     1.248  0.020  1.248
 1CH  C15  C14  single    1.550  0.020  1.550
 1CH  N13  C10  single    1.366  0.020  1.366
 1CH  N13  C14  single    1.440  0.020  1.440
 1CH  C10  N9   double    1.277  0.020  1.277
 1CH  C7   C8   single    1.533  0.020  1.533
 1CH  C14  C18  single    1.534  0.020  1.534
 1CH  C18  C19  single    1.502  0.020  1.502
 1CH  N9   C8   single    1.456  0.020  1.456
 1CH  C8   C12  single    1.532  0.020  1.532
 1CH  C8   C11  single    1.526  0.020  1.526
 1CH  C24  C19  aromatic  1.394  0.020  1.394
 1CH  C24  C23  aromatic  1.388  0.020  1.388
 1CH  C19  C20  aromatic  1.393  0.020  1.393
 1CH  C23  C22  aromatic  1.389  0.020  1.389
 1CH  C20  C21  aromatic  1.389  0.020  1.389
 1CH  C22  C21  aromatic  1.389  0.020  1.389
 1CH  C14  H2   single    0.970  0.020  1.090
 1CH  C18  H3   single    0.970  0.020  1.090
 1CH  C18  H4   single    0.970  0.020  1.090
 1CH  C24  H5   single    0.930  0.020  1.080
 1CH  C23  H6   single    0.930  0.020  1.080
 1CH  C22  H7   single    0.930  0.020  1.080
 1CH  C21  H8   single    0.930  0.020  1.080
 1CH  C20  H9   single    0.930  0.020  1.080
 1CH  N13  H10  single    0.890  0.020  1.040
 1CH  C12  H11  single    0.970  0.020  1.090
 1CH  C12  H12  single    0.970  0.020  1.090
 1CH  C12  H13  single    0.970  0.020  1.090
 1CH  C11  H14  single    0.970  0.020  1.090
 1CH  C11  H15  single    0.970  0.020  1.090
 1CH  C11  H16  single    0.970  0.020  1.090
 1CH  C7   H17  single    0.970  0.020  1.090
 1CH  C7   H18  single    0.970  0.020  1.090
 1CH  C4   H19  single    0.930  0.020  1.080
 1CH  C5   H20  single    0.930  0.020  1.080
 1CH  C6   H21  single    0.930  0.020  1.080
 1CH  C1   H22  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
 1CH  C14  C15  O16  117.25  3.000
 1CH  C14  C15  O17  115.35  3.000
 1CH  O16  C15  O17  127.34  3.000
 1CH  H2   C14  N13  107.83  3.000
 1CH  H2   C14  C18  108.20  3.000
 1CH  N13  C14  C18  109.28  3.000
 1CH  H2   C14  C15  108.34  3.000
 1CH  C18  C14  C15  109.38  3.000
 1CH  N13  C14  C15  113.66  3.000
 1CH  H4   C18  H3   106.69  3.000
 1CH  H4   C18  C19  109.89  3.000
 1CH  H3   C18  C19  110.06  3.000
 1CH  H4   C18  C14  107.93  3.000
 1CH  H3   C18  C14  109.47  3.000
 1CH  C19  C18  C14  112.61  3.000
 1CH  C20  C19  C24  118.31  3.000
 1CH  C20  C19  C18  121.40  3.000
 1CH  C24  C19  C18  120.26  3.000
 1CH  H5   C24  C23  119.61  3.000
 1CH  H5   C24  C19  119.37  3.000
 1CH  C23  C24  C19  121.03  3.000
 1CH  H6   C23  C22  120.10  3.000
 1CH  H6   C23  C24  119.81  3.000
 1CH  C22  C23  C24  120.08  3.000
 1CH  H7   C22  C21  120.23  3.000
 1CH  H7   C22  C23  120.31  3.000
 1CH  C21  C22  C23  119.46  3.000
 1CH  H8   C21  C20  119.79  3.000
 1CH  H8   C21  C22  120.05  3.000
 1CH  C20  C21  C22  120.16  3.000
 1CH  H9   C20  C21  119.55  3.000
 1CH  H9   C20  C19  119.50  3.000
 1CH  C21  C20  C19  120.95  3.000
 1CH  H10  N13  C10  114.28  3.000
 1CH  H10  N13  C14  113.89  3.000
 1CH  C10  N13  C14  119.83  3.000
 1CH  C3   C10  N9   123.47  3.000
 1CH  N9   C10  N13  120.68  3.000
 1CH  C3   C10  N13  115.76  3.000
 1CH  C8   N9   C10  119.01  3.000
 1CH  C7   C8   C11  109.14  3.000
 1CH  C11  C8   C12  109.07  3.000
 1CH  C7   C8   C12  110.61  3.000
 1CH  C11  C8   N9   107.45  3.000
 1CH  C12  C8   N9   109.50  3.000
 1CH  C7   C8   N9   111.00  3.000
 1CH  H13  C12  H12  107.92  3.000
 1CH  H13  C12  H11  107.67  3.000
 1CH  H12  C12  H11  107.86  3.000
 1CH  H13  C12  C8   111.84  3.000
 1CH  H12  C12  C8   111.03  3.000
 1CH  H11  C12  C8   110.37  3.000
 1CH  H16  C11  H15  107.98  3.000
 1CH  H16  C11  H14  107.95  3.000
 1CH  H15  C11  H14  108.23  3.000
 1CH  H16  C11  C8   110.64  3.000
 1CH  H15  C11  C8   111.01  3.000
 1CH  H14  C11  C8   110.91  3.000
 1CH  H18  C7   H17  106.66  3.000
 1CH  H18  C7   C2   109.09  3.000
 1CH  H17  C7   C2   110.79  3.000
 1CH  H18  C7   C8   108.73  3.000
 1CH  H17  C7   C8   110.82  3.000
 1CH  C2   C7   C8   110.64  3.000
 1CH  C1   C2   C3   119.45  3.000
 1CH  C3   C2   C7   117.32  3.000
 1CH  C1   C2   C7   123.23  3.000
 1CH  C4   C3   C2   119.85  3.000
 1CH  C2   C3   C10  117.09  3.000
 1CH  C4   C3   C10  123.01  3.000
 1CH  H19  C4   C5   119.11  3.000
 1CH  H19  C4   C3   120.55  3.000
 1CH  C5   C4   C3   120.33  3.000
 1CH  H20  C5   C6   120.30  3.000
 1CH  H20  C5   C4   119.88  3.000
 1CH  C6   C5   C4   119.82  3.000
 1CH  H21  C6   C1   119.91  3.000
 1CH  H21  C6   C5   120.12  3.000
 1CH  C1   C6   C5   119.97  3.000
 1CH  H22  C1   C6   119.92  3.000
 1CH  H22  C1   C2   119.51  3.000
 1CH  C6   C1   C2   120.56  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
 1CH  CONST_01  C22  C23  C24  C19     0.00   0.0  0
 1CH  CONST_02  C22  C21  C20  C19     0.00   0.0  0
 1CH  CONST_03  C21  C20  C19  C24     0.00   0.0  0
 1CH  CONST_04  C21  C22  C23  C24     0.00   0.0  0
 1CH  CONST_05  C20  C19  C24  C23     0.00   0.0  0
 1CH  CONST_06  C20  C21  C22  C23     0.00   0.0  0
 1CH  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 1CH  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 1CH  CONST_09  C6   C5   C4   C3      0.00   0.0  0
 1CH  CONST_10  C6   C1   C2   C3      0.00   0.0  0
 1CH  CONST_11  C1   C6   C5   C4      0.00   0.0  0
 1CH  CONST_12  C1   C2   C3   C4      0.00   0.0  0
 1CH  CONST_13  C3   C10  N9   C8      0.00   0.0  0
 1CH  CONST_14  C23  C24  C19  C18   180.00   0.0  0
 1CH  CONST_15  C21  C20  C19  C18   180.00   0.0  0
 1CH  CONST_16  C8   N9   C10  N13   180.00   0.0  0
 1CH  CONST_17  H6   C23  C24  C19   180.00   0.0  0
 1CH  CONST_18  H8   C21  C20  C19   180.00   0.0  0
 1CH  CONST_19  H9   C20  C19  C24   180.00   0.0  0
 1CH  CONST_20  H7   C22  C23  C24   180.00   0.0  0
 1CH  CONST_21  H5   C24  C23  C22   180.00   0.0  0
 1CH  CONST_22  H19  C4   C3   C10     0.00   0.0  0
 1CH  CONST_23  H22  C1   C2   C7      0.00   0.0  0
 1CH  CONST_24  H21  C6   C1   C2    180.00   0.0  0
 1CH  CONST_25  H20  C5   C4   C3    180.00   0.0  0
 1CH  CONST_26  C3   C10  N13  C14   180.00   0.0  0
 1CH  CONST_27  N9   C10  N13  C14     0.00   0.0  0
 1CH  Var_01    C7   C8   N9   C10   -36.41  30.0  1
 1CH  Var_02    C4   C3   C10  N9   -158.05  30.0  1
 1CH  Var_03    C2   C7   C8   N9     52.47  30.0  1
 1CH  Var_04    C1   C2   C7   C8    144.67  30.0  1
 1CH  Var_05    C24  C19  C18  C14   -82.35  30.0  2
 1CH  Var_06    H11  C12  C8   N9     54.19  30.0  3
 1CH  Var_07    H14  C11  C8   N9     59.49  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
 1CH  chir_01  C14  C15  N13  C18  negativ

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
 1CH  plan-1  C18  0.020
 1CH  plan-1  C19  0.020
 1CH  plan-1  C24  0.020
 1CH  plan-1  C23  0.020
 1CH  plan-1  C22  0.020
 1CH  plan-1  C21  0.020
 1CH  plan-1  C20  0.020
 1CH  plan-1  H5   0.020
 1CH  plan-1  H6   0.020
 1CH  plan-1  H7   0.020
 1CH  plan-1  H8   0.020
 1CH  plan-1  H9   0.020
 1CH  plan-2  C10  0.020
 1CH  plan-2  C7   0.020
 1CH  plan-2  C2   0.020
 1CH  plan-2  C3   0.020
 1CH  plan-2  C4   0.020
 1CH  plan-2  C5   0.020
 1CH  plan-2  C6   0.020
 1CH  plan-2  C1   0.020
 1CH  plan-2  H19  0.020
 1CH  plan-2  H20  0.020
 1CH  plan-2  H21  0.020
 1CH  plan-2  H22  0.020
 1CH  plan-3  C14  0.020
 1CH  plan-3  N13  0.020
 1CH  plan-3  C10  0.020
 1CH  plan-3  N9   0.020
 1CH  plan-3  C8   0.020
 1CH  plan-3  C3   0.020
 1CH  plan-3  H10  0.020
 1CH  plan-4  O17  0.020
 1CH  plan-4  C15  0.020
 1CH  plan-4  O16  0.020
 1CH  plan-4  C14  0.020

