# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 12:55:22 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: 5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NCCc2c(OCCCCN3CCCCC3)cccc12
#
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
 32Z  32Z  5-[4-(piperidin-1-yl)butoxy]-3,4-dihydroisoquinolin-1(2H)-one  ligand  48  22  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_32Z
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
 32Z  O01   O  O     0  -0.487  -6.9774  -0.1895   0.2762
 32Z  C02   C  C     0   0.509  -5.8979   0.3218   0.0015
 32Z  N03   N  NH1   0  -0.637  -5.7769   1.6076  -0.3649
 32Z  C04   C  CH2   0  -0.282  -4.5513   2.1768  -0.8883
 32Z  C05   C  CH2   0  -0.509  -3.3631   1.6979  -0.0794
 32Z  C06   C  CR6   0  -0.013  -3.3959   0.2021   0.0495
 32Z  C07   C  CR6   0   0.359  -2.2210  -0.5534   0.1715
 32Z  O08   O  O2    0  -0.471  -1.0700   0.1435   0.1771
 32Z  C09   C  CH2   0  -0.170   0.1645  -0.5554   0.2194
 32Z  C10   C  CH2   0  -0.458   1.2863   0.4601   0.1951
 32Z  C11   C  CH2   0  -0.452   2.6494  -0.2231   0.1877
 32Z  C12   C  CH2   0  -0.250   3.7814   0.7958   0.1878
 32Z  N13   N  NT    0  -0.420   5.1043   0.2003   0.2228
 32Z  C14   C  CH2   0  -0.277   6.1065   1.1781   0.6153
 32Z  C15   C  CH2   0  -0.438   7.4796   0.5414   0.7687
 32Z  C16   C  CH2   0  -0.439   7.8979  -0.1530  -0.5209
 32Z  C17   C  CH2   0  -0.435   6.8090  -1.1243  -0.9566
 32Z  C18   C  CH2   0  -0.284   5.4610  -0.4231  -1.0417
 32Z  C19   C  CR16  0  -0.381  -2.2911  -1.9389   0.2782
 32Z  C20   C  CR16  0  -0.247  -3.5289  -2.5726   0.2898
 32Z  C21   C  CR16  0  -0.303  -4.6961  -1.8410   0.1999
 32Z  C22   C  CR6   0  -0.061  -4.6243  -0.4545   0.0740
 32Z  H031  H  HNH1  0   0.400  -6.6337   2.1243  -0.4962
 32Z  H041  H  HCH2  0   0.240  -4.4195   1.9076  -1.9417
 32Z  H042  H  HCH2  0   0.264  -4.6320   3.2608  -0.8367
 32Z  H051  H  HCH2  0   0.264  -2.4475   2.0343  -0.5639
 32Z  H052  H  HCH2  0   0.261  -3.3798   2.1572   0.9143
 32Z  H091  H  HCH2  0   0.222   0.2265  -1.1659   1.1275
 32Z  H092  H  HCH2  0   0.222   0.2455  -1.2321  -0.6393
 32Z  H102  H  HCH2  0   0.232   1.1865   1.0920  -0.6925
 32Z  H101  H  HCH2  0   0.232   1.2027   1.1175   1.0657
 32Z  H111  H  HCH2  0   0.223   2.7525  -0.8684   1.0654
 32Z  H112  H  HCH2  0   0.228   2.7148  -0.8749  -0.6877
 32Z  H122  H  HCH2  0   0.185   3.6648   1.4734  -0.6770
 32Z  H121  H  HCH2  0   0.225   3.6741   1.4228   1.0778
 32Z  H141  H  HCH2  0   0.179   6.1710   2.0033  -0.1182
 32Z  H142  H  HCH2  0   0.231   5.7990   1.6272   1.5632
 32Z  H151  H  HCH2  0   0.228   8.2028   1.3099   1.0513
 32Z  H152  H  HCH2  0   0.213   7.4484  -0.1859   1.5859
 32Z  H161  H  HCH2  0   0.209   8.0486   0.5983  -1.3044
 32Z  H162  H  HCH2  0   0.229   8.8516  -0.6700  -0.3933
 32Z  H172  H  HCH2  0   0.228   7.0459  -1.5663  -1.9269
 32Z  H171  H  HCH2  0   0.213   6.7405  -1.9474  -0.2385
 32Z  H181  H  HCH2  0   0.235   4.6943  -1.1494  -1.3162
 32Z  H182  H  HCH2  0   0.180   5.4928   0.3253  -1.8557
 32Z  H191  H  HCR6  0   0.285  -1.3961  -2.5408   0.3582
 32Z  H201  H  HCR6  0   0.262  -3.5684  -3.6504   0.3751
 32Z  H211  H  HCR6  0   0.255  -5.6572  -2.3353   0.2220

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
 32Z  O01  C02   double    1.226  0.020  1.226
 32Z  C02  N03   single    1.343  0.020  1.343
 32Z  C02  C22   single    1.493  0.020  1.493
 32Z  N03  C04   single    1.449  0.020  1.449
 32Z  C21  C22   aromatic  1.394  0.020  1.394
 32Z  C21  C20   aromatic  1.381  0.020  1.381
 32Z  C22  C06   aromatic  1.393  0.020  1.393
 32Z  C04  C05   single    1.515  0.020  1.515
 32Z  C05  C06   single    1.502  0.020  1.502
 32Z  C06  C07   aromatic  1.402  0.020  1.402
 32Z  C20  C19   aromatic  1.391  0.020  1.391
 32Z  C17  C18   single    1.522  0.020  1.522
 32Z  C17  C16   single    1.523  0.020  1.523
 32Z  C07  C19   aromatic  1.391  0.020  1.391
 32Z  C07  O08   single    1.345  0.020  1.345
 32Z  C18  N13   single    1.454  0.020  1.454
 32Z  C09  O08   single    1.419  0.020  1.419
 32Z  C09  C10   single    1.513  0.020  1.513
 32Z  C16  C15   single    1.523  0.020  1.523
 32Z  C11  C10   single    1.525  0.020  1.525
 32Z  C11  C12   single    1.523  0.020  1.523
 32Z  N13  C14   single    1.454  0.020  1.454
 32Z  N13  C12   single    1.451  0.020  1.451
 32Z  C15  C14   single    1.521  0.020  1.521
 32Z  N03  H031  single    0.860  0.020  1.020
 32Z  C04  H041  single    0.970  0.020  1.090
 32Z  C04  H042  single    0.970  0.020  1.090
 32Z  C05  H051  single    0.970  0.020  1.090
 32Z  C05  H052  single    0.970  0.020  1.090
 32Z  C09  H091  single    0.970  0.020  1.090
 32Z  C09  H092  single    0.970  0.020  1.090
 32Z  C10  H102  single    0.970  0.020  1.090
 32Z  C10  H101  single    0.970  0.020  1.090
 32Z  C11  H111  single    0.970  0.020  1.090
 32Z  C11  H112  single    0.970  0.020  1.090
 32Z  C12  H122  single    0.970  0.020  1.090
 32Z  C12  H121  single    0.970  0.020  1.090
 32Z  C14  H141  single    0.970  0.020  1.090
 32Z  C14  H142  single    0.970  0.020  1.090
 32Z  C15  H151  single    0.970  0.020  1.090
 32Z  C15  H152  single    0.970  0.020  1.090
 32Z  C16  H161  single    0.970  0.020  1.090
 32Z  C16  H162  single    0.970  0.020  1.090
 32Z  C17  H172  single    0.970  0.020  1.090
 32Z  C17  H171  single    0.970  0.020  1.090
 32Z  C18  H181  single    0.970  0.020  1.090
 32Z  C18  H182  single    0.970  0.020  1.090
 32Z  C19  H191  single    0.930  0.020  1.080
 32Z  C20  H201  single    0.930  0.020  1.080
 32Z  C21  H211  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
 32Z  C22   C02  N03   115.74  3.000
 32Z  C22   C02  O01   121.56  3.000
 32Z  N03   C02  O01   122.69  3.000
 32Z  H031  N03  C04   118.04  3.000
 32Z  H031  N03  C02   116.71  3.000
 32Z  C04   N03  C02   123.43  3.000
 32Z  H042  C04  H041  107.42  3.000
 32Z  H042  C04  C05   110.35  3.000
 32Z  H041  C04  C05   109.96  3.000
 32Z  H042  C04  N03   108.14  3.000
 32Z  H041  C04  N03   110.65  3.000
 32Z  C05   C04  N03   110.26  3.000
 32Z  H052  C05  H051  106.68  3.000
 32Z  H052  C05  C06   109.85  3.000
 32Z  H051  C05  C06   111.36  3.000
 32Z  H052  C05  C04   109.88  3.000
 32Z  H051  C05  C04   108.92  3.000
 32Z  C06   C05  C04   110.09  3.000
 32Z  C22   C06  C07   118.91  3.000
 32Z  C07   C06  C05   121.72  3.000
 32Z  C22   C06  C05   119.36  3.000
 32Z  C19   C07  O08   123.95  3.000
 32Z  O08   C07  C06   115.98  3.000
 32Z  C19   C07  C06   120.06  3.000
 32Z  C09   O08  C07   119.29  3.000
 32Z  H092  C09  H091  107.52  3.000
 32Z  H092  C09  C10   110.29  3.000
 32Z  H091  C09  C10   110.19  3.000
 32Z  H092  C09  O08   110.18  3.000
 32Z  H091  C09  O08   110.38  3.000
 32Z  C10   C09  O08   108.29  3.000
 32Z  H101  C10  H102  106.95  3.000
 32Z  H101  C10  C11   109.96  3.000
 32Z  H102  C10  C11   109.66  3.000
 32Z  H101  C10  C09   109.50  3.000
 32Z  H102  C10  C09   109.44  3.000
 32Z  C11   C10  C09   111.23  3.000
 32Z  H112  C11  H111  106.56  3.000
 32Z  H112  C11  C12   110.76  3.000
 32Z  H111  C11  C12   108.94  3.000
 32Z  H112  C11  C10   108.93  3.000
 32Z  H111  C11  C10   110.15  3.000
 32Z  C12   C11  C10   111.39  3.000
 32Z  H121  C12  H122  105.96  3.000
 32Z  H121  C12  N13   107.76  3.000
 32Z  H122  C12  N13   111.52  3.000
 32Z  H121  C12  C11   108.09  3.000
 32Z  H122  C12  C11   109.38  3.000
 32Z  N13   C12  C11   113.77  3.000
 32Z  C18   N13  C14   110.73  3.000
 32Z  C14   N13  C12   111.03  3.000
 32Z  C18   N13  C12   112.24  3.000
 32Z  H142  C14  H141  106.56  3.000
 32Z  H142  C14  C15   109.79  3.000
 32Z  H141  C14  C15   109.06  3.000
 32Z  H142  C14  N13   108.45  3.000
 32Z  H141  C14  N13   111.28  3.000
 32Z  C15   C14  N13   111.59  3.000
 32Z  H152  C15  H151  107.05  3.000
 32Z  H152  C15  C16   109.69  3.000
 32Z  H151  C15  C16   110.97  3.000
 32Z  H152  C15  C14   109.13  3.000
 32Z  H151  C15  C14   109.22  3.000
 32Z  C16   C15  C14   110.69  3.000
 32Z  H162  C16  H161  106.74  3.000
 32Z  H162  C16  C17   110.84  3.000
 32Z  H161  C16  C17   109.33  3.000
 32Z  H162  C16  C15   110.89  3.000
 32Z  H161  C16  C15   109.30  3.000
 32Z  C17   C16  C15   109.67  3.000
 32Z  H171  C17  H172  106.98  3.000
 32Z  H171  C17  C18   109.13  3.000
 32Z  H172  C17  C18   109.20  3.000
 32Z  H171  C17  C16   109.68  3.000
 32Z  H172  C17  C16   110.92  3.000
 32Z  C18   C17  C16   110.82  3.000
 32Z  H182  C18  H181  106.58  3.000
 32Z  H182  C18  C17   109.11  3.000
 32Z  H181  C18  C17   109.25  3.000
 32Z  H182  C18  N13   110.91  3.000
 32Z  H181  C18  N13   109.38  3.000
 32Z  C17   C18  N13   111.48  3.000
 32Z  H191  C19  C20   118.84  3.000
 32Z  H191  C19  C07   121.21  3.000
 32Z  C20   C19  C07   119.95  3.000
 32Z  H201  C20  C21   120.15  3.000
 32Z  H201  C20  C19   119.15  3.000
 32Z  C21   C20  C19   120.70  3.000
 32Z  H211  C21  C22   120.16  3.000
 32Z  H211  C21  C20   120.53  3.000
 32Z  C22   C21  C20   119.31  3.000
 32Z  C21   C22  C06   121.05  3.000
 32Z  C06   C22  C02   120.41  3.000
 32Z  C21   C22  C02   118.52  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
 32Z  CONST_01  C20   C21  C22  C06     0.00   0.0  0
 32Z  CONST_02  C20   C19  C07  C06     0.00   0.0  0
 32Z  CONST_03  C21   C22  C06  C07     0.00   0.0  0
 32Z  CONST_04  C21   C20  C19  C07     0.00   0.0  0
 32Z  CONST_05  C22   C21  C20  C19     0.00   0.0  0
 32Z  CONST_06  C22   C06  C07  C19     0.00   0.0  0
 32Z  CONST_07  C22   C02  N03  C04     0.00   0.0  0
 32Z  CONST_08  O08   C07  C06  C05     0.00   0.0  0
 32Z  CONST_09  C22   C06  C07  O08   180.00   0.0  0
 32Z  CONST_10  C20   C19  C07  O08   180.00   0.0  0
 32Z  CONST_11  C04   N03  C02  O01   180.00   0.0  0
 32Z  CONST_12  H211  C21  C22  C02     0.00   0.0  0
 32Z  CONST_13  H191  C19  C07  C06   180.00   0.0  0
 32Z  CONST_14  H201  C20  C19  C07   180.00   0.0  0
 32Z  CONST_15  H031  N03  C02  C22   180.00   0.0  0
 32Z  Var_01    C05   C04  N03  C02   -43.42  30.0  1
 32Z  Var_02    C21   C22  C02  N03  -168.13  30.0  1
 32Z  Var_03    C06   C05  C04  N03    50.56  30.0  1
 32Z  Var_04    C22   C06  C05  C04   -31.00  30.0  1
 32Z  Var_05    C16   C17  C18  N13   -56.75  30.0  1
 32Z  Var_06    C16   C15  C14  N13    56.85  30.0  1
 32Z  Var_07    C17   C18  N13  C14    59.22  30.0  1
 32Z  Var_08    C17   C16  C15  C14   -53.32  30.0  1
 32Z  Var_09    C18   C17  C16  C15    53.33  30.0  1
 32Z  Var_10    C18   N13  C14  C15   -59.35  30.0  1
 32Z  Var_11    C19   C07  O08  C09     3.64  30.0  1
 32Z  Var_12    C10   C09  O08  C07   179.15  30.0  1
 32Z  Var_13    N13   C12  C11  C10   178.19  30.0  3
 32Z  Var_14    C11   C10  C09  O08  -177.96  30.0  3
 32Z  Var_15    C12   C11  C10  C09  -179.01  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
 32Z  plan-1  O01   0.020
 32Z  plan-1  C02   0.020
 32Z  plan-1  N03   0.020
 32Z  plan-1  C04   0.020
 32Z  plan-1  C22   0.020
 32Z  plan-1  H031  0.020
 32Z  plan-2  C02   0.020
 32Z  plan-2  C05   0.020
 32Z  plan-2  C06   0.020
 32Z  plan-2  C07   0.020
 32Z  plan-2  O08   0.020
 32Z  plan-2  C19   0.020
 32Z  plan-2  C20   0.020
 32Z  plan-2  C21   0.020
 32Z  plan-2  C22   0.020
 32Z  plan-2  H191  0.020
 32Z  plan-2  H201  0.020
 32Z  plan-2  H211  0.020

