# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 00:28:11 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cc(c(O)cc1O)C(=O)N2CCc3ccccc3C2
#
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
 S36  S36  3,4-dihydroisoquinolin-2(1H)-yl[2,4-dihydroxy-5-(propan-2-yl)phenyl]methanone  ligand  44  23  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_S36
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
 S36  C01  C  CR16  0  -0.475   2.6829   0.9386  -1.6980
 S36  C02  C  CR6   0   0.304   3.3804  -0.0800  -1.0512
 S36  C03  C  CR6   0   0.030   2.9008  -0.6330   0.1432
 S36  C04  C  CR16  0  -0.281   1.7181  -0.1048   0.6453
 S36  C05  C  CR6   0  -0.206   1.0083   0.9163   0.0287
 S36  C06  C  CR6   0   0.353   1.5075   1.4439  -1.1653
 S36  C07  C  C     0   0.534  -0.1968   1.5038   0.6843
 S36  N08  N  NT    0  -0.456  -1.2022   0.6525   0.9931
 S36  O09  O  O     0  -0.487  -0.2291   2.6915   0.9767
 S36  O10  O  OH1   0  -0.620   0.8042   2.4133  -1.7746
 S36  O11  O  OH1   0  -0.624   4.5170  -0.4771  -1.6544
 S36  C12  C  CH1   0  -0.338   3.6095  -1.7383   0.8997
 S36  C13  C  CH3   0  -0.633   4.2179  -1.2117   2.1994
 S36  C14  C  CH3   0  -0.639   2.6849  -2.9267   1.1618
 S36  C15  C  CH2   0  -0.337  -2.3497   1.1131   1.7522
 S36  C16  C  CH2   0  -0.492  -3.5333   1.3166   0.8233
 S36  C17  C  CR6   0   0.078  -3.7557   0.1003  -0.0353
 S36  C18  C  CR6   0   0.045  -2.7351  -0.8310  -0.2196
 S36  C19  C  CH2   0  -0.330  -1.3757  -0.6652   0.4201
 S36  C20  C  CR16  0  -0.300  -4.9872  -0.1145  -0.6540
 S36  C21  C  CR16  0  -0.256  -5.2095  -1.2321  -1.4409
 S36  C22  C  CR16  0  -0.261  -4.1911  -2.1624  -1.6171
 S36  C23  C  CR16  0  -0.283  -2.9650  -1.9576  -1.0074
 S36  H1   H  HCR6  0   0.276   3.0740   1.3331  -2.6300
 S36  H2   H  HCR6  0   0.261   1.3297  -0.5043   1.5760
 S36  H3   H  HOH1  0   0.478   1.2268   2.6650  -2.6036
 S36  H4   H  HOH1  0   0.474   4.9537  -1.1734  -1.1527
 S36  H5   H  HCH1  0   0.224   4.4361  -2.1302   0.2980
 S36  H6   H  HCH3  0   0.223   3.4449  -0.8193   2.8628
 S36  H7   H  HCH3  0   0.231   4.7401  -2.0073   2.7329
 S36  H8   H  HCH3  0   0.234   4.9316  -0.4099   2.0082
 S36  H9   H  HCH3  0   0.222   1.8578  -2.6562   1.8204
 S36  H10  H  HCH3  0   0.235   2.2609  -3.3119   0.2342
 S36  H11  H  HCH3  0   0.234   3.2339  -3.7353   1.6458
 S36  H12  H  HCH2  0   0.256  -2.5851   0.3533   2.5033
 S36  H13  H  HCH2  0   0.269  -2.0991   2.0291   2.2792
 S36  H14  H  HCH2  0   0.255  -4.4303   1.5329   1.4076
 S36  H15  H  HCH2  0   0.255  -3.3537   2.1924   0.1923
 S36  H16  H  HCH2  0   0.283  -0.6098  -0.8412  -0.3319
 S36  H17  H  HCH2  0   0.263  -1.2410  -1.4313   1.1925
 S36  H18  H  HCR6  0   0.248  -5.7824   0.6075  -0.5078
 S36  H19  H  HCR6  0   0.253  -6.1726  -1.3802  -1.9124
 S36  H20  H  HCR6  0   0.254  -4.3523  -3.0404  -2.2292
 S36  H21  H  HCR6  0   0.248  -2.1689  -2.6803  -1.1483

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
 S36  O11  C02  single    1.347  0.020  1.347
 S36  C02  C01  aromatic  1.394  0.020  1.394
 S36  C02  C03  aromatic  1.401  0.020  1.401
 S36  C12  C03  single    1.515  0.020  1.515
 S36  C12  C14  single    1.528  0.020  1.528
 S36  C12  C13  single    1.529  0.020  1.529
 S36  C01  C06  aromatic  1.386  0.020  1.386
 S36  C03  C04  aromatic  1.389  0.020  1.389
 S36  C06  O10  single    1.344  0.020  1.344
 S36  C06  C05  aromatic  1.398  0.020  1.398
 S36  C04  C05  aromatic  1.388  0.020  1.388
 S36  C23  C22  aromatic  1.385  0.020  1.385
 S36  C23  C18  aromatic  1.394  0.020  1.394
 S36  C05  C07  single    1.492  0.020  1.492
 S36  C22  C21  aromatic  1.391  0.020  1.391
 S36  C19  C18  single    1.512  0.020  1.512
 S36  C19  N08  single    1.447  0.020  1.447
 S36  C18  C17  aromatic  1.394  0.020  1.394
 S36  C07  N08  single    1.353  0.020  1.353
 S36  C07  O09  double    1.224  0.020  1.224
 S36  C21  C20  aromatic  1.385  0.020  1.385
 S36  N08  C15  single    1.451  0.020  1.451
 S36  C17  C20  aromatic  1.395  0.020  1.395
 S36  C17  C16  single    1.505  0.020  1.505
 S36  C15  C16  single    1.518  0.020  1.518
 S36  C01  H1   single    0.930  0.020  1.080
 S36  C04  H2   single    0.930  0.020  1.080
 S36  O10  H3   single    0.850  0.020  0.980
 S36  O11  H4   single    0.850  0.020  0.980
 S36  C12  H5   single    0.970  0.020  1.090
 S36  C13  H6   single    0.970  0.020  1.090
 S36  C13  H7   single    0.970  0.020  1.090
 S36  C13  H8   single    0.970  0.020  1.090
 S36  C14  H9   single    0.970  0.020  1.090
 S36  C14  H10  single    0.970  0.020  1.090
 S36  C14  H11  single    0.970  0.020  1.090
 S36  C15  H12  single    0.970  0.020  1.090
 S36  C15  H13  single    0.970  0.020  1.090
 S36  C16  H14  single    0.970  0.020  1.090
 S36  C16  H15  single    0.970  0.020  1.090
 S36  C19  H16  single    0.970  0.020  1.090
 S36  C19  H17  single    0.970  0.020  1.090
 S36  C20  H18  single    0.930  0.020  1.080
 S36  C21  H19  single    0.930  0.020  1.080
 S36  C22  H20  single    0.930  0.020  1.080
 S36  C23  H21  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
 S36  H1   C01  C06  120.22  3.000
 S36  H1   C01  C02  118.94  3.000
 S36  C06  C01  C02  120.83  3.000
 S36  O11  C02  C03  123.68  3.000
 S36  C03  C02  C01  120.85  3.000
 S36  O11  C02  C01  115.47  3.000
 S36  C12  C03  C04  119.67  3.000
 S36  C04  C03  C02  116.72  3.000
 S36  C12  C03  C02  123.60  3.000
 S36  H2   C04  C05  117.97  3.000
 S36  H2   C04  C03  118.35  3.000
 S36  C05  C04  C03  123.68  3.000
 S36  C07  C05  C06  121.01  3.000
 S36  C07  C05  C04  120.49  3.000
 S36  C06  C05  C04  118.33  3.000
 S36  O10  C06  C05  118.22  3.000
 S36  C05  C06  C01  119.59  3.000
 S36  O10  C06  C01  122.18  3.000
 S36  O09  C07  N08  122.46  3.000
 S36  O09  C07  C05  120.56  3.000
 S36  N08  C07  C05  116.90  3.000
 S36  C19  N08  C15  113.66  3.000
 S36  C15  N08  C07  120.48  3.000
 S36  C19  N08  C07  124.86  3.000
 S36  H3   O10  C06  110.42  3.000
 S36  H4   O11  C02  111.26  3.000
 S36  H5   C12  C14  105.82  3.000
 S36  H5   C12  C13  106.86  3.000
 S36  C14  C12  C13  111.28  3.000
 S36  H5   C12  C03  109.86  3.000
 S36  C13  C12  C03  111.06  3.000
 S36  C14  C12  C03  111.71  3.000
 S36  H8   C13  H7   107.98  3.000
 S36  H8   C13  H6   107.81  3.000
 S36  H7   C13  H6   107.69  3.000
 S36  H8   C13  C12  111.39  3.000
 S36  H7   C13  C12  110.80  3.000
 S36  H6   C13  C12  111.02  3.000
 S36  H11  C14  H10  108.14  3.000
 S36  H11  C14  H9   107.31  3.000
 S36  H10  C14  H9   107.83  3.000
 S36  H11  C14  C12  110.37  3.000
 S36  H10  C14  C12  111.35  3.000
 S36  H9   C14  C12  111.67  3.000
 S36  H13  C15  H12  107.59  3.000
 S36  H13  C15  C16  111.33  3.000
 S36  H12  C15  C16  110.21  3.000
 S36  H13  C15  N08  109.82  3.000
 S36  H12  C15  N08  107.99  3.000
 S36  C16  C15  N08  109.82  3.000
 S36  H15  C16  H14  106.55  3.000
 S36  H15  C16  C17  110.00  3.000
 S36  H14  C16  C17  110.11  3.000
 S36  H15  C16  C15  109.40  3.000
 S36  H14  C16  C15  109.84  3.000
 S36  C17  C16  C15  110.84  3.000
 S36  C20  C17  C18  119.01  3.000
 S36  C20  C17  C16  120.52  3.000
 S36  C18  C17  C16  120.47  3.000
 S36  C23  C18  C19  118.44  3.000
 S36  C19  C18  C17  121.96  3.000
 S36  C23  C18  C17  119.60  3.000
 S36  H17  C19  H16  106.71  3.000
 S36  H17  C19  C18  109.39  3.000
 S36  H16  C19  C18  108.84  3.000
 S36  H17  C19  N08  110.04  3.000
 S36  H16  C19  N08  109.67  3.000
 S36  C18  C19  N08  112.04  3.000
 S36  H18  C20  C21  119.76  3.000
 S36  H18  C20  C17  119.03  3.000
 S36  C21  C20  C17  121.21  3.000
 S36  H19  C21  C22  120.33  3.000
 S36  H19  C21  C20  120.05  3.000
 S36  C22  C21  C20  119.63  3.000
 S36  H20  C22  C23  120.06  3.000
 S36  H20  C22  C21  120.35  3.000
 S36  C23  C22  C21  119.59  3.000
 S36  H21  C23  C22  119.62  3.000
 S36  H21  C23  C18  119.41  3.000
 S36  C22  C23  C18  120.97  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
 S36  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 S36  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 S36  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 S36  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 S36  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 S36  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 S36  CONST_07  C22  C23  C18  C17     0.00   0.0  0
 S36  CONST_08  C22  C21  C20  C17     0.00   0.0  0
 S36  CONST_09  C21  C22  C23  C18     0.00   0.0  0
 S36  CONST_10  C21  C20  C17  C18     0.00   0.0  0
 S36  CONST_11  C23  C22  C21  C20     0.00   0.0  0
 S36  CONST_12  C23  C18  C17  C20     0.00   0.0  0
 S36  CONST_13  C12  C03  C02  C01   180.00   0.0  0
 S36  CONST_14  C07  C05  C06  C01   180.00   0.0  0
 S36  CONST_15  O10  C06  C01  C02   180.00   0.0  0
 S36  CONST_16  C07  C05  C04  C03   180.00   0.0  0
 S36  CONST_17  O11  C02  C03  C04   180.00   0.0  0
 S36  CONST_18  O10  C06  C05  C04   180.00   0.0  0
 S36  CONST_19  C12  C03  C04  C05   180.00   0.0  0
 S36  CONST_20  O11  C02  C01  C06   180.00   0.0  0
 S36  CONST_22  C15  N08  C07  C05   180.00   0.0  0
 S36  CONST_23  H2   C04  C03  C02   180.00   0.0  0
 S36  CONST_24  H1   C01  C02  C03   180.00   0.0  0
 S36  CONST_25  H18  C20  C17  C16     0.00   0.0  0
 S36  CONST_26  H21  C23  C18  C17   180.00   0.0  0
 S36  CONST_27  H19  C21  C20  C17   180.00   0.0  0
 S36  CONST_28  H20  C22  C23  C18   180.00   0.0  0
 S36  CONST_30  C15  N08  C07  O09     0.00   0.0  0
 S36  Var_01    C23  C18  C19  N08   169.24  30.0  1
 S36  Var_02    C17  C16  C15  N08    50.55  30.0  1
 S36  Var_03    C18  C19  N08  C15    44.49  30.0  1
 S36  Var_04    C18  C17  C16  C15   -19.37  30.0  1
 S36  Var_05    C19  N08  C15  C16   -66.06  30.0  1
 S36  Var_06    N08  C07  C05  C04   -57.42  30.0  2
 S36  Var_07    C14  C12  C03  C02  -126.06  30.0  3
 S36  Var_08    H9   C14  C12  C03   -64.58  30.0  3
 S36  Var_09    H6   C13  C12  C03    61.26  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
 S36  plan-1  C01  0.020
 S36  plan-1  C02  0.020
 S36  plan-1  C03  0.020
 S36  plan-1  C04  0.020
 S36  plan-1  C05  0.020
 S36  plan-1  C06  0.020
 S36  plan-1  C07  0.020
 S36  plan-1  O10  0.020
 S36  plan-1  O11  0.020
 S36  plan-1  C12  0.020
 S36  plan-1  H1   0.020
 S36  plan-1  H2   0.020
 S36  plan-2  C16  0.020
 S36  plan-2  C17  0.020
 S36  plan-2  C18  0.020
 S36  plan-2  C19  0.020
 S36  plan-2  C20  0.020
 S36  plan-2  C21  0.020
 S36  plan-2  C22  0.020
 S36  plan-2  C23  0.020
 S36  plan-2  H18  0.020
 S36  plan-2  H19  0.020
 S36  plan-2  H20  0.020
 S36  plan-2  H21  0.020
 S36  plan-3  C05  0.020
 S36  plan-3  C07  0.020
 S36  plan-3  N08  0.020
 S36  plan-3  O09  0.020
 S36  plan-3  C15  0.020
 S36  plan-3  C19  0.020

