# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 10:31:00 2022
#   Inital geometry file: a 130 line input string
#   Ligand name: 2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)Cc1ccccc1OCc2cccc(c2)c3ccc4CCNCc4c3
#
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
 NWE  NWE  '2-[2-[[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]methoxy]phenyl]ethanoic acid'  ligand  50  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NWE
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
 NWE  C1   C  CR16   0  -0.352  30.2012   7.9058  -3.6766
 NWE  C2   C  CR6    0   0.054  28.8396   7.8046  -3.4119
 NWE  C3   C  CR6    0   0.067  28.2744   6.5514  -3.1749
 NWE  C11  C  CR16   0  -0.224  34.5550   8.1293  -3.7049
 NWE  C12  C  CR16   0  -0.322  33.1994   8.0022  -3.4539
 NWE  C13  C  CH2    0  -0.251  35.2116   5.0992  -5.8774
 NWE  C15  C  CR6    0   0.358  35.3079   2.7260  -6.0726
 NWE  C16  C  CR6    0   0.068  34.7986   1.5016  -5.6132
 NWE  C17  C  CR16   0  -0.309  35.1477   0.3525  -6.3068
 NWE  C18  C  CR16   0  -0.268  35.9668   0.3898  -7.4319
 NWE  C19  C  CR16   0  -0.261  36.4526   1.6076  -7.8722
 NWE  C20  C  CR16   0  -0.380  36.1283   2.7793  -7.1935
 NWE  C21  C  CH2    0  -0.669  33.8921   1.4590  -4.4252
 NWE  C22  C  C      0   0.444  32.4835   2.0680  -4.6611
 NWE  C25  C  CH2    0  -0.360  27.9750   9.0467  -3.4169
 NWE  C27  C  CH2    0  -0.323  26.0268   7.6738  -3.2279
 NWE  C28  C  CH2    0  -0.507  26.8074   6.4158  -2.8603
 NWE  C4   C  CR16   0  -0.292  29.1010   5.4300  -3.2131
 NWE  C5   C  CR16   0  -0.339  30.4554   5.5360  -3.4766
 NWE  C6   C  CR6    0   0.087  31.0302   6.7877  -3.7093
 NWE  C7   C  CR6    0   0.107  32.4767   6.9254  -3.9758
 NWE  C8   C  CR16   0  -0.358  33.1523   5.9872  -4.7535
 NWE  C9   C  CR6    0   0.111  34.5161   6.1063  -5.0080
 NWE  C10  C  CR16   0  -0.321  35.2159   7.1816  -4.4759
 NWE  O14  O  O2     0  -0.466  34.9564   3.8121  -5.3499
 NWE  O23  O  O      0  -0.595  32.1188   2.2496  -5.8360
 NWE  O24  O  OC    -1  -0.614  31.8276   2.2951  -3.6225
 NWE  N26  N  NH1    0  -0.574  26.6807   8.8934  -2.7849
 NWE  H1   H  HCR6   0   0.239  30.6187   8.8875  -3.8767
 NWE  H2   H  HCR6   0   0.255  35.1041   8.9629  -3.2865
 NWE  H3   H  HCR6   0   0.252  32.7020   8.7341  -2.8295
 NWE  H4   H  HCH2   0   0.239  36.2868   5.3075  -5.9096
 NWE  H5   H  HCH2   0   0.237  34.8358   5.1676  -6.9057
 NWE  H6   H  HCR6   0   0.240  34.7610  -0.5991  -5.9598
 NWE  H7   H  HCR6   0   0.242  36.2178  -0.5247  -7.9533
 NWE  H8   H  HCR6   0   0.248  37.0920   1.6612  -8.7440
 NWE  H9   H  HCR6   0   0.272  36.5276   3.7191  -7.5514
 NWE  H10  H  HCH2   0   0.244  33.7542   0.4156  -4.1227
 NWE  H11  H  HCH2   0   0.231  34.3475   1.9575  -3.5659
 NWE  H12  H  HCH2   0   0.249  28.5082   9.8696  -2.9358
 NWE  H13  H  HCH2   0   0.239  27.8170   9.3579  -4.4561
 NWE  H14  H  HCH2   0   0.226  25.9075   7.7332  -4.3140
 NWE  H15  H  HCH2   0   0.239  25.0221   7.6276  -2.8038
 NWE  H16  H  HCH2   0   0.243  26.3919   5.5452  -3.3742
 NWE  H17  H  HCH2   0   0.242  26.6886   6.2187  -1.7891
 NWE  H18  H  HCR6   0   0.239  28.6739   4.4506  -3.0267
 NWE  H19  H  HCR6   0   0.268  31.0649   4.6396  -3.4777
 NWE  H20  H  HCR6   0   0.248  32.6024   5.1612  -5.1899
 NWE  H21  H  HCR6   0   0.253  36.2787   7.2809  -4.6616
 NWE  H23  H  HNH1   0   0.343  26.8024   8.8565  -1.7791

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
 NWE  C19  C18  aromatic  1.383  0.020  1.383
 NWE  C19  C20  aromatic  1.392  0.020  1.392
 NWE  C18  C17  aromatic  1.392  0.020  1.392
 NWE  C20  C15  aromatic  1.390  0.020  1.390
 NWE  C17  C16  aromatic  1.387  0.020  1.387
 NWE  C13  O14  single    1.414  0.020  1.414
 NWE  C13  C9   single    1.501  0.020  1.501
 NWE  C15  C16  aromatic  1.403  0.020  1.403
 NWE  C15  O14  single    1.351  0.020  1.351
 NWE  O23  C22  deloc     1.244  0.020  1.244
 NWE  C16  C21  single    1.495  0.020  1.495
 NWE  C9   C8   aromatic  1.392  0.020  1.392
 NWE  C9   C10  aromatic  1.389  0.020  1.389
 NWE  C8   C7   aromatic  1.393  0.020  1.393
 NWE  C10  C11  aromatic  1.389  0.020  1.389
 NWE  C22  C21  single    1.553  0.020  1.553
 NWE  C22  O24  deloc     1.249  0.020  1.249
 NWE  C7   C6   single    1.477  0.020  1.477
 NWE  C7   C12  aromatic  1.398  0.020  1.398
 NWE  C5   C6   aromatic  1.397  0.020  1.397
 NWE  C5   C4   aromatic  1.384  0.020  1.384
 NWE  C6   C1   aromatic  1.392  0.020  1.392
 NWE  C1   C2   aromatic  1.391  0.020  1.391
 NWE  C11  C12  aromatic  1.385  0.020  1.385
 NWE  C4   C3   aromatic  1.394  0.020  1.394
 NWE  C2   C3   aromatic  1.395  0.020  1.395
 NWE  C2   C25  single    1.513  0.020  1.513
 NWE  C3   C28  single    1.506  0.020  1.506
 NWE  C25  N26  single    1.449  0.020  1.449
 NWE  C28  C27  single    1.525  0.020  1.525
 NWE  C27  N26  single    1.453  0.020  1.453
 NWE  C1   H1   single    0.930  0.020  1.080
 NWE  C11  H2   single    0.930  0.020  1.080
 NWE  C12  H3   single    0.930  0.020  1.080
 NWE  C13  H4   single    0.970  0.020  1.090
 NWE  C13  H5   single    0.970  0.020  1.090
 NWE  C17  H6   single    0.930  0.020  1.080
 NWE  C18  H7   single    0.930  0.020  1.080
 NWE  C19  H8   single    0.930  0.020  1.080
 NWE  C20  H9   single    0.930  0.020  1.080
 NWE  C21  H10  single    0.970  0.020  1.090
 NWE  C21  H11  single    0.970  0.020  1.090
 NWE  C25  H12  single    0.970  0.020  1.090
 NWE  C25  H13  single    0.970  0.020  1.090
 NWE  C27  H14  single    0.970  0.020  1.090
 NWE  C27  H15  single    0.970  0.020  1.090
 NWE  C28  H16  single    0.970  0.020  1.090
 NWE  C28  H17  single    0.970  0.020  1.090
 NWE  C4   H18  single    0.930  0.020  1.080
 NWE  C5   H19  single    0.930  0.020  1.080
 NWE  C8   H20  single    0.930  0.020  1.080
 NWE  C10  H21  single    0.930  0.020  1.080
 NWE  N26  H23  single    0.890  0.020  1.040

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
 NWE  H1   C1   C6   119.54  3.000
 NWE  H1   C1   C2   118.52  3.000
 NWE  C6   C1   C2   121.93  3.000
 NWE  C25  C2   C3   120.43  3.000
 NWE  C25  C2   C1   119.93  3.000
 NWE  C3   C2   C1   119.63  3.000
 NWE  C4   C3   C28  120.72  3.000
 NWE  C28  C3   C2   120.72  3.000
 NWE  C4   C3   C2   118.55  3.000
 NWE  H2   C11  C10  119.91  3.000
 NWE  H2   C11  C12  119.83  3.000
 NWE  C10  C11  C12  120.26  3.000
 NWE  H3   C12  C7   119.90  3.000
 NWE  H3   C12  C11  119.48  3.000
 NWE  C7   C12  C11  120.61  3.000
 NWE  H5   C13  H4   107.27  3.000
 NWE  H5   C13  O14  110.16  3.000
 NWE  H4   C13  O14  111.17  3.000
 NWE  H5   C13  C9   110.02  3.000
 NWE  H4   C13  C9   110.13  3.000
 NWE  O14  C13  C9   108.11  3.000
 NWE  O14  C15  C20  123.65  3.000
 NWE  O14  C15  C16  115.58  3.000
 NWE  C20  C15  C16  120.77  3.000
 NWE  C21  C16  C17  121.77  3.000
 NWE  C21  C16  C15  120.34  3.000
 NWE  C17  C16  C15  117.89  3.000
 NWE  H6   C17  C18  119.47  3.000
 NWE  H6   C17  C16  118.52  3.000
 NWE  C18  C17  C16  122.02  3.000
 NWE  H7   C18  C19  120.61  3.000
 NWE  H7   C18  C17  120.21  3.000
 NWE  C19  C18  C17  119.17  3.000
 NWE  H8   C19  C20  119.23  3.000
 NWE  H8   C19  C18  120.50  3.000
 NWE  C20  C19  C18  120.27  3.000
 NWE  H9   C20  C19  118.93  3.000
 NWE  H9   C20  C15  121.18  3.000
 NWE  C19  C20  C15  119.88  3.000
 NWE  H11  C21  H10  105.65  3.000
 NWE  H11  C21  C22  108.58  3.000
 NWE  H10  C21  C22  107.55  3.000
 NWE  H11  C21  C16  111.05  3.000
 NWE  H10  C21  C16  108.84  3.000
 NWE  C22  C21  C16  114.72  3.000
 NWE  O24  C22  O23  127.23  3.000
 NWE  O24  C22  C21  114.92  3.000
 NWE  O23  C22  C21  117.83  3.000
 NWE  H13  C25  H12  105.91  3.000
 NWE  H13  C25  N26  108.36  3.000
 NWE  H12  C25  N26  108.89  3.000
 NWE  H13  C25  C2   108.57  3.000
 NWE  H12  C25  C2   109.76  3.000
 NWE  N26  C25  C2   114.97  3.000
 NWE  H15  C27  H14  106.71  3.000
 NWE  H15  C27  N26  109.35  3.000
 NWE  H14  C27  N26  107.82  3.000
 NWE  H15  C27  C28  110.03  3.000
 NWE  H14  C27  C28  109.86  3.000
 NWE  N26  C27  C28  112.85  3.000
 NWE  H17  C28  H16  105.97  3.000
 NWE  H17  C28  C27  109.18  3.000
 NWE  H16  C28  C27  110.43  3.000
 NWE  H17  C28  C3   109.03  3.000
 NWE  H16  C28  C3   110.10  3.000
 NWE  C27  C28  C3   111.95  3.000
 NWE  H18  C4   C5   119.17  3.000
 NWE  H18  C4   C3   119.23  3.000
 NWE  C5   C4   C3   121.61  3.000
 NWE  H19  C5   C6   120.63  3.000
 NWE  H19  C5   C4   119.15  3.000
 NWE  C6   C5   C4   120.20  3.000
 NWE  C7   C6   C5   121.10  3.000
 NWE  C5   C6   C1   118.08  3.000
 NWE  C7   C6   C1   120.82  3.000
 NWE  C8   C7   C6   120.84  3.000
 NWE  C6   C7   C12  120.71  3.000
 NWE  C8   C7   C12  118.45  3.000
 NWE  H20  C8   C9   119.24  3.000
 NWE  H20  C8   C7   119.46  3.000
 NWE  C9   C8   C7   121.29  3.000
 NWE  C10  C9   C8   119.32  3.000
 NWE  C10  C9   C13  120.51  3.000
 NWE  C8   C9   C13  120.15  3.000
 NWE  H21  C10  C9   119.97  3.000
 NWE  H21  C10  C11  119.96  3.000
 NWE  C9   C10  C11  120.07  3.000
 NWE  C15  O14  C13  119.02  3.000
 NWE  H23  N26  C27  109.03  3.000
 NWE  H23  N26  C25  109.24  3.000
 NWE  C27  N26  C25  110.98  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
 NWE  CONST_03  C4   C5   C6   C1      0.00   0.0  0
 NWE  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 NWE  CONST_05  C7   C6   C1   C2    180.00   0.0  0
 NWE  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 NWE  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 NWE  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 NWE  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 NWE  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 NWE  CONST_11  C8   C7   C12  C11     0.00   0.0  0
 NWE  CONST_12  C6   C7   C12  C11   180.00   0.0  0
 NWE  CONST_13  C9   C8   C7   C12     0.00   0.0  0
 NWE  CONST_15  C9   C10  C11  C12     0.00   0.0  0
 NWE  CONST_16  C18  C19  C20  C15     0.00   0.0  0
 NWE  CONST_17  C18  C17  C16  C15     0.00   0.0  0
 NWE  CONST_18  C19  C18  C17  C16     0.00   0.0  0
 NWE  CONST_19  C19  C20  C15  C16     0.00   0.0  0
 NWE  CONST_20  C20  C19  C18  C17     0.00   0.0  0
 NWE  CONST_21  C20  C15  C16  C17     0.00   0.0  0
 NWE  CONST_22  C7   C6   C5   C4    180.00   0.0  0
 NWE  CONST_24  C9   C8   C7   C6    180.00   0.0  0
 NWE  CONST_25  C10  C9   C8   C7      0.00   0.0  0
 NWE  CONST_26  C10  C11  C12  C7      0.00   0.0  0
 NWE  CONST_27  C13  C9   C10  C11   180.00   0.0  0
 NWE  CONST_28  C7   C8   C9   C13   180.00   0.0  0
 NWE  CONST_29  O14  C15  C16  C17   180.00   0.0  0
 NWE  CONST_30  C21  C16  C17  C18   180.00   0.0  0
 NWE  CONST_31  O14  C15  C20  C19   180.00   0.0  0
 NWE  CONST_32  C21  C16  C15  C20   180.00   0.0  0
 NWE  CONST_33  H19  C5   C6   C1    180.00   0.0  0
 NWE  CONST_34  H18  C4   C3   C2    180.00   0.0  0
 NWE  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 NWE  CONST_36  H20  C8   C7   C12   180.00   0.0  0
 NWE  CONST_37  H21  C10  C11  C12   180.00   0.0  0
 NWE  CONST_38  H8   C19  C20  C15   180.00   0.0  0
 NWE  CONST_39  H6   C17  C16  C15   180.00   0.0  0
 NWE  CONST_40  H7   C18  C17  C16   180.00   0.0  0
 NWE  CONST_41  H9   C20  C15  C16   180.00   0.0  0
 NWE  CONST_42  H3   C12  C7   C6      0.00   0.0  0
 NWE  CONST_43  H2   C11  C12  C7    180.00   0.0  0
 NWE  Var_01    N26  C25  C2   C1   -163.93  30.0  1
 NWE  Var_02    C27  C28  C3   C2     16.28  30.0  1
 NWE  Var_03    C27  N26  C25  C2    -46.57  30.0  1
 NWE  Var_04    N26  C27  C28  C3    -45.85  30.0  1
 NWE  Var_05    C28  C27  N26  C25    62.01  30.0  1
 NWE  Var_06    C20  C15  O14  C13    12.41  30.0  2
 NWE  Var_07    C22  C21  C16  C15    69.55  30.0  2
 NWE  Var_08    C9   C13  O14  C15   170.09  30.0  1
 NWE  Var_09    O14  C13  C9   C8    -54.36  30.0  3
 NWE  Var_10    O23  C22  C21  C16    15.94  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
 NWE  plan-1  C15  0.020
 NWE  plan-1  C16  0.020
 NWE  plan-1  C17  0.020
 NWE  plan-1  C18  0.020
 NWE  plan-1  C19  0.020
 NWE  plan-1  C20  0.020
 NWE  plan-1  C21  0.020
 NWE  plan-1  O14  0.020
 NWE  plan-1  H6   0.020
 NWE  plan-1  H7   0.020
 NWE  plan-1  H8   0.020
 NWE  plan-1  H9   0.020
 NWE  plan-2  C11  0.020
 NWE  plan-2  C12  0.020
 NWE  plan-2  C13  0.020
 NWE  plan-2  C6   0.020
 NWE  plan-2  C7   0.020
 NWE  plan-2  C8   0.020
 NWE  plan-2  C9   0.020
 NWE  plan-2  C10  0.020
 NWE  plan-2  H2   0.020
 NWE  plan-2  H3   0.020
 NWE  plan-2  H20  0.020
 NWE  plan-2  H21  0.020
 NWE  plan-3  C1   0.020
 NWE  plan-3  C2   0.020
 NWE  plan-3  C3   0.020
 NWE  plan-3  C25  0.020
 NWE  plan-3  C28  0.020
 NWE  plan-3  C4   0.020
 NWE  plan-3  C5   0.020
 NWE  plan-3  C6   0.020
 NWE  plan-3  C7   0.020
 NWE  plan-3  H1   0.020
 NWE  plan-3  H18  0.020
 NWE  plan-3  H19  0.020
 NWE  plan-4  C21  0.020
 NWE  plan-4  C22  0.020
 NWE  plan-4  O23  0.020
 NWE  plan-4  O24  0.020

