# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 03:23:51 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-(2-phenylethyl)-3,4-dihydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1Cc2ccccc2C(=N1)CCc3ccccc3
#
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
 LW7  LW7  1-(2-phenylethyl)-3,4-dihydroisoquinoline  ligand  35  18  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LW7
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
 LW7  C01  C  CR6   0   0.064   2.0789  -0.2807  -0.0563
 LW7  C02  C  C     0   0.206   0.9208   0.6349  -0.1968
 LW7  C03  C  CH2   0  -0.505  -0.4603   0.0431  -0.1130
 LW7  C04  C  CH2   0  -0.499  -1.5906   1.0678  -0.1368
 LW7  C05  C  CR6   0   0.130  -2.9289   0.3926  -0.0164
 LW7  C06  C  CR16  0  -0.312  -3.4932   0.1427   1.2330
 LW7  C07  C  CR16  0  -0.240  -4.7114  -0.5141   1.3479
 LW7  C08  C  CR16  0  -0.275  -5.3873  -0.9350   0.2097
 LW7  C09  C  CR16  0  -0.239  -4.8356  -0.6918  -1.0416
 LW7  C10  C  CR16  0  -0.312  -3.6170  -0.0346  -1.1502
 LW7  C12  C  CH2   0  -0.320   2.3847   2.4376  -0.4878
 LW7  C13  C  CH2   0  -0.535   3.3861   1.7659   0.4356
 LW7  C14  C  CR6   0   0.107   3.3248   0.2804   0.2475
 LW7  C15  C  CR16  0  -0.318   4.4315  -0.5443   0.3934
 LW7  C16  C  CR16  0  -0.248   4.3134  -1.9186   0.2327
 LW7  C17  C  CR16  0  -0.255   3.0797  -2.4781  -0.0718
 LW7  C18  C  CR16  0  -0.321   1.9672  -1.6617  -0.2118
 LW7  N11  N  N     0  -0.392   1.0478   1.8841  -0.3896
 LW7  H1   H  HCH2  0   0.259  -0.5942  -0.6626  -0.9403
 LW7  H2   H  HCH2  0   0.243  -1.4541   1.7800   0.6792
 LW7  H3   H  HCR6  0   0.245  -2.9763   0.4699   2.1281
 LW7  H4   H  HCR6  0   0.252  -5.1346  -0.6947   2.3278
 LW7  H5   H  HCR6  0   0.252  -6.3374  -1.4462   0.2976
 LW7  H6   H  HCR6  0   0.252  -5.3560  -1.0101  -1.9361
 LW7  H7   H  HCR6  0   0.245  -3.1960   0.1535  -2.1313
 LW7  H8   H  HCH2  0   0.239   2.3319   3.5057  -0.2728
 LW7  H9   H  HCH2  0   0.236   2.7187   2.3503  -1.5290
 LW7  H10  H  HCH2  0   0.257   4.3918   2.1453   0.2484
 LW7  H11  H  HCH2  0   0.253   3.1441   2.0101   1.4761
 LW7  H12  H  HCR6  0   0.252   5.3941  -0.1090   0.6334
 LW7  H13  H  HCR6  0   0.259   5.1835  -2.5524   0.3453
 LW7  H14  H  HCR6  0   0.259   2.9824  -3.5484  -0.1967
 LW7  H15  H  HCR6  0   0.258   1.0132  -2.1131  -0.4522
 LW7  H16  H  HCH2  0   0.258  -0.5273  -0.5629   0.7966
 LW7  H17  H  HCH2  0   0.243  -1.5431   1.6444  -1.0623

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
 LW7  C09  C08  aromatic  1.389  0.020  1.389
 LW7  C09  C10  aromatic  1.389  0.020  1.389
 LW7  C08  C07  aromatic  1.389  0.020  1.389
 LW7  C10  C05  aromatic  1.393  0.020  1.393
 LW7  C07  C06  aromatic  1.389  0.020  1.389
 LW7  C05  C06  aromatic  1.393  0.020  1.393
 LW7  C05  C04  single    1.504  0.020  1.504
 LW7  C03  C04  single    1.526  0.020  1.526
 LW7  C03  C02  single    1.505  0.020  1.505
 LW7  N11  C02  double    1.270  0.020  1.270
 LW7  N11  C12  single    1.450  0.020  1.450
 LW7  C02  C01  single    1.483  0.020  1.483
 LW7  C12  C13  single    1.519  0.020  1.519
 LW7  C01  C18  aromatic  1.394  0.020  1.394
 LW7  C01  C14  aromatic  1.400  0.020  1.400
 LW7  C18  C17  aromatic  1.387  0.020  1.387
 LW7  C13  C14  single    1.499  0.020  1.499
 LW7  C14  C15  aromatic  1.388  0.020  1.388
 LW7  C17  C16  aromatic  1.388  0.020  1.388
 LW7  C15  C16  aromatic  1.389  0.020  1.389
 LW7  C03  H1   single    0.970  0.020  1.090
 LW7  C04  H2   single    0.970  0.020  1.090
 LW7  C06  H3   single    0.930  0.020  1.080
 LW7  C07  H4   single    0.930  0.020  1.080
 LW7  C08  H5   single    0.930  0.020  1.080
 LW7  C09  H6   single    0.930  0.020  1.080
 LW7  C10  H7   single    0.930  0.020  1.080
 LW7  C12  H8   single    0.970  0.020  1.090
 LW7  C12  H9   single    0.970  0.020  1.090
 LW7  C13  H10  single    0.970  0.020  1.090
 LW7  C13  H11  single    0.970  0.020  1.090
 LW7  C15  H12  single    0.930  0.020  1.080
 LW7  C16  H13  single    0.930  0.020  1.080
 LW7  C17  H14  single    0.930  0.020  1.080
 LW7  C18  H15  single    0.930  0.020  1.080
 LW7  C03  H16  single    0.970  0.020  1.090
 LW7  C04  H17  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
 LW7  C18  C01  C14  119.51  3.000
 LW7  C14  C01  C02  117.92  3.000
 LW7  C18  C01  C02  122.58  3.000
 LW7  N11  C02  C03  119.14  3.000
 LW7  N11  C02  C01  122.92  3.000
 LW7  C03  C02  C01  117.94  3.000
 LW7  H16  C03  H1   105.27  3.000
 LW7  H16  C03  C04  109.83  3.000
 LW7  H1   C03  C04  109.28  3.000
 LW7  H16  C03  C02  108.66  3.000
 LW7  H1   C03  C02  108.87  3.000
 LW7  C04  C03  C02  114.51  3.000
 LW7  H17  C04  H2   106.48  3.000
 LW7  H17  C04  C05  110.12  3.000
 LW7  H2   C04  C05  110.14  3.000
 LW7  H17  C04  C03  109.62  3.000
 LW7  H2   C04  C03  109.50  3.000
 LW7  C05  C04  C03  110.89  3.000
 LW7  C10  C05  C06  118.34  3.000
 LW7  C06  C05  C04  120.84  3.000
 LW7  C10  C05  C04  120.79  3.000
 LW7  H3   C06  C07  119.51  3.000
 LW7  H3   C06  C05  119.54  3.000
 LW7  C07  C06  C05  120.94  3.000
 LW7  H4   C07  C08  120.06  3.000
 LW7  H4   C07  C06  119.78  3.000
 LW7  C08  C07  C06  120.16  3.000
 LW7  H5   C08  C09  120.30  3.000
 LW7  H5   C08  C07  120.24  3.000
 LW7  C09  C08  C07  119.46  3.000
 LW7  H6   C09  C10  119.75  3.000
 LW7  H6   C09  C08  120.12  3.000
 LW7  C10  C09  C08  120.12  3.000
 LW7  H7   C10  C09  119.59  3.000
 LW7  H7   C10  C05  119.43  3.000
 LW7  C09  C10  C05  120.98  3.000
 LW7  H9   C12  H8   106.24  3.000
 LW7  H9   C12  N11  108.34  3.000
 LW7  H8   C12  N11  108.41  3.000
 LW7  H9   C12  C13  109.95  3.000
 LW7  H8   C12  C13  110.18  3.000
 LW7  N11  C12  C13  113.44  3.000
 LW7  H11  C13  H10  106.80  3.000
 LW7  H11  C13  C14  109.33  3.000
 LW7  H10  C13  C14  111.15  3.000
 LW7  H11  C13  C12  109.47  3.000
 LW7  H10  C13  C12  110.47  3.000
 LW7  C14  C13  C12  109.58  3.000
 LW7  C15  C14  C13  122.91  3.000
 LW7  C15  C14  C01  119.63  3.000
 LW7  C13  C14  C01  117.45  3.000
 LW7  H12  C15  C16  119.92  3.000
 LW7  H12  C15  C14  119.54  3.000
 LW7  C16  C15  C14  120.54  3.000
 LW7  H13  C16  C17  120.07  3.000
 LW7  H13  C16  C15  119.94  3.000
 LW7  C17  C16  C15  119.98  3.000
 LW7  H14  C17  C18  119.90  3.000
 LW7  H14  C17  C16  120.26  3.000
 LW7  C18  C17  C16  119.84  3.000
 LW7  H15  C18  C17  118.93  3.000
 LW7  H15  C18  C01  120.56  3.000
 LW7  C17  C18  C01  120.50  3.000
 LW7  C12  N11  C02  118.54  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
 LW7  CONST_01  C16  C17  C18  C01     0.00   0.0  0
 LW7  CONST_02  C16  C15  C14  C01     0.00   0.0  0
 LW7  CONST_03  C08  C09  C10  C05     0.00   0.0  0
 LW7  CONST_04  C08  C07  C06  C05     0.00   0.0  0
 LW7  CONST_05  C09  C08  C07  C06     0.00   0.0  0
 LW7  CONST_06  C09  C10  C05  C06     0.00   0.0  0
 LW7  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 LW7  CONST_08  C10  C05  C06  C07     0.00   0.0  0
 LW7  CONST_09  C17  C18  C01  C14     0.00   0.0  0
 LW7  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 LW7  CONST_11  C18  C01  C14  C15     0.00   0.0  0
 LW7  CONST_12  C18  C17  C16  C15     0.00   0.0  0
 LW7  CONST_13  C09  C10  C05  C04   180.00   0.0  0
 LW7  CONST_14  C07  C06  C05  C04   180.00   0.0  0
 LW7  CONST_15  H14  C17  C18  C01   180.00   0.0  0
 LW7  CONST_16  H12  C15  C14  C01   180.00   0.0  0
 LW7  CONST_17  H15  C18  C01  C02     0.00   0.0  0
 LW7  CONST_18  H6   C09  C10  C05   180.00   0.0  0
 LW7  CONST_19  H4   C07  C06  C05   180.00   0.0  0
 LW7  CONST_20  H5   C08  C07  C06   180.00   0.0  0
 LW7  CONST_21  H7   C10  C05  C06   180.00   0.0  0
 LW7  CONST_22  H3   C06  C07  C08   180.00   0.0  0
 LW7  CONST_23  H13  C16  C15  C14   180.00   0.0  0
 LW7  Var_01    C12  C13  C14  C01   -33.65  30.0  1
 LW7  Var_02    C13  C12  N11  C02   -36.10  30.0  1
 LW7  Var_03    N11  C02  C01  C14    18.21  30.0  1
 LW7  Var_04    N11  C12  C13  C14    51.27  30.0  1
 LW7  Var_05    C04  C03  C02  C01   174.56  30.0  1
 LW7  Var_06    C05  C04  C03  C02  -178.66  30.0  3
 LW7  Var_07    C10  C05  C04  C03   -89.29  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
 LW7  plan-1  C04  0.020
 LW7  plan-1  C05  0.020
 LW7  plan-1  C06  0.020
 LW7  plan-1  C07  0.020
 LW7  plan-1  C08  0.020
 LW7  plan-1  C09  0.020
 LW7  plan-1  C10  0.020
 LW7  plan-1  H3   0.020
 LW7  plan-1  H4   0.020
 LW7  plan-1  H5   0.020
 LW7  plan-1  H6   0.020
 LW7  plan-1  H7   0.020
 LW7  plan-2  C01  0.020
 LW7  plan-2  C02  0.020
 LW7  plan-2  C13  0.020
 LW7  plan-2  C14  0.020
 LW7  plan-2  C15  0.020
 LW7  plan-2  C16  0.020
 LW7  plan-2  C17  0.020
 LW7  plan-2  C18  0.020
 LW7  plan-2  H12  0.020
 LW7  plan-2  H13  0.020
 LW7  plan-2  H14  0.020
 LW7  plan-2  H15  0.020

