# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:45:00 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 3,4-dihydroisoquinoline-2(1H)-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)N1CCc2ccccc2C1
#
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
 1X1  1X1  '3,4-dihydroisoquinoline-2(1H)-carboxylic acid'  ligand  24  13  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1X1
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
 1X1  C30  C  C     0   0.684   2.5053   0.2233   0.3165
 1X1  N31  N  NT    0  -0.470   1.4505   0.0033  -0.4927
 1X1  O32  O  O     0  -0.524   3.2774  -0.6378   0.6964
 1X1  C33  C  CH2   0  -0.336   0.4336   0.9805  -0.8167
 1X1  C34  C  CR6   0   0.036  -0.9275   0.5470  -0.3241
 1X1  C35  C  CR6   0   0.082  -1.1778  -0.7748   0.0454
 1X1  C36  C  CH2   0  -0.493  -0.0859  -1.8128  -0.0080
 1X1  C37  C  CH2   0  -0.331   1.0816  -1.3486  -0.8638
 1X1  C38  C  CR16  0  -0.284  -1.9537   1.4871  -0.2603
 1X1  C39  C  CR16  0  -0.261  -3.2205   1.1325   0.1697
 1X1  C40  C  CR16  0  -0.257  -3.4739  -0.1829   0.5421
 1X1  C41  C  CR16  0  -0.299  -2.4577  -1.1221   0.4772
 1X1  H28  H  HCH2  0   0.282   0.6857   1.9512  -0.3990
 1X1  H29  H  HCH2  0   0.264   0.4005   1.1090  -1.9044
 1X1  H30  H  HCH2  0   0.254   0.2694  -2.0263   1.0049
 1X1  H31  H  HCH2  0   0.256  -0.4798  -2.7527  -0.4009
 1X1  H32  H  HCH2  0   0.256   0.7969  -1.3421  -1.9195
 1X1  H33  H  HCH2  0   0.272   1.9343  -2.0138  -0.7617
 1X1  H34  H  HCR6  0   0.249  -1.7519   2.5135  -0.5462
 1X1  H35  H  HCR6  0   0.254  -4.0047   1.8766   0.2183
 1X1  H36  H  HCR6  0   0.253  -4.4598  -0.4756   0.8793
 1X1  H37  H  HCR6  0   0.248  -2.6585  -2.1488   0.7614
 1X1  OXT  O  OH1   0  -0.620   2.6452   1.5100   0.6511
 1X1  HXT  H  HOH1  0   0.485   3.4224   1.5966   1.2183

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
 1X1  O32  C30  double    1.217  0.020  1.217
 1X1  C30  N31  single    1.348  0.020  1.348
 1X1  N31  C33  single    1.447  0.020  1.447
 1X1  N31  C37  single    1.450  0.020  1.450
 1X1  C33  C34  single    1.511  0.020  1.511
 1X1  C36  C37  single    1.520  0.020  1.520
 1X1  C36  C35  single    1.507  0.020  1.507
 1X1  C34  C35  aromatic  1.395  0.020  1.395
 1X1  C34  C38  aromatic  1.393  0.020  1.393
 1X1  C35  C41  aromatic  1.395  0.020  1.395
 1X1  C38  C39  aromatic  1.384  0.020  1.384
 1X1  C41  C40  aromatic  1.385  0.020  1.385
 1X1  C39  C40  aromatic  1.390  0.020  1.390
 1X1  C33  H28  single    0.970  0.020  1.090
 1X1  C33  H29  single    0.970  0.020  1.090
 1X1  C36  H30  single    0.970  0.020  1.090
 1X1  C36  H31  single    0.970  0.020  1.090
 1X1  C37  H32  single    0.970  0.020  1.090
 1X1  C37  H33  single    0.970  0.020  1.090
 1X1  C38  H34  single    0.930  0.020  1.080
 1X1  C39  H35  single    0.930  0.020  1.080
 1X1  C40  H36  single    0.930  0.020  1.080
 1X1  C41  H37  single    0.930  0.020  1.080
 1X1  C30  OXT  single    1.337  0.020  1.337
 1X1  OXT  HXT  single    0.850  0.020  0.980

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
 1X1  OXT  C30  O32  122.44  3.000
 1X1  OXT  C30  N31  112.92  3.000
 1X1  O32  C30  N31  124.64  3.000
 1X1  C37  N31  C33  113.18  3.000
 1X1  C37  N31  C30  120.35  3.000
 1X1  C33  N31  C30  125.04  3.000
 1X1  H29  C33  H28  106.50  3.000
 1X1  H29  C33  C34  109.27  3.000
 1X1  H28  C33  C34  109.87  3.000
 1X1  H29  C33  N31  108.82  3.000
 1X1  H28  C33  N31  110.75  3.000
 1X1  C34  C33  N31  111.48  3.000
 1X1  C38  C34  C35  119.68  3.000
 1X1  C38  C34  C33  119.00  3.000
 1X1  C35  C34  C33  121.32  3.000
 1X1  C41  C35  C36  120.28  3.000
 1X1  C41  C35  C34  118.85  3.000
 1X1  C36  C35  C34  120.87  3.000
 1X1  H31  C36  H30  106.39  3.000
 1X1  H31  C36  C37  109.70  3.000
 1X1  H30  C36  C37  109.34  3.000
 1X1  H31  C36  C35  110.13  3.000
 1X1  H30  C36  C35  109.68  3.000
 1X1  C37  C36  C35  111.47  3.000
 1X1  H33  C37  H32  107.38  3.000
 1X1  H33  C37  C36  111.29  3.000
 1X1  H32  C37  C36  110.21  3.000
 1X1  H33  C37  N31  110.32  3.000
 1X1  H32  C37  N31  107.93  3.000
 1X1  C36  C37  N31  109.64  3.000
 1X1  H34  C38  C39  119.65  3.000
 1X1  H34  C38  C34  119.32  3.000
 1X1  C39  C38  C34  121.03  3.000
 1X1  H35  C39  C40  120.42  3.000
 1X1  H35  C39  C38  120.07  3.000
 1X1  C40  C39  C38  119.50  3.000
 1X1  H36  C40  C41  119.97  3.000
 1X1  H36  C40  C39  120.35  3.000
 1X1  C41  C40  C39  119.68  3.000
 1X1  H37  C41  C40  119.60  3.000
 1X1  H37  C41  C35  119.14  3.000
 1X1  C40  C41  C35  121.26  3.000
 1X1  HXT  OXT  C30  108.50  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
 1X1  CONST_01  C40  C41  C35  C34    0.00   0.0  0
 1X1  CONST_02  C40  C39  C38  C34    0.00   0.0  0
 1X1  CONST_03  C39  C38  C34  C35    0.00   0.0  0
 1X1  CONST_04  C39  C40  C41  C35    0.00   0.0  0
 1X1  CONST_05  C41  C35  C34  C38    0.00   0.0  0
 1X1  CONST_06  C41  C40  C39  C38    0.00   0.0  0
 1X1  CONST_07  H34  C38  C34  C33    0.00   0.0  0
 1X1  CONST_08  H37  C41  C35  C34  180.00   0.0  0
 1X1  CONST_09  H35  C39  C38  C34  180.00   0.0  0
 1X1  CONST_10  H36  C40  C41  C35  180.00   0.0  0
 1X1  CONST_11  HXT  OXT  C30  N31  180.00   0.0  0
 1X1  Var_01    C35  C34  C33  N31  -16.18  30.0  1
 1X1  Var_02    C35  C36  C37  N31   47.70  30.0  1
 1X1  Var_03    C36  C37  N31  C33  -66.90  30.0  1
 1X1  Var_04    C37  N31  C33  C34   49.32  30.0  1
 1X1  Var_05    C37  C36  C35  C34  -16.99  30.0  1
 1X1  Var_06    C33  N31  C30  O32  171.91  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
 1X1  plan-1  C30  0.020
 1X1  plan-1  N31  0.020
 1X1  plan-1  O32  0.020
 1X1  plan-1  OXT  0.020
 1X1  plan-1  HXT  0.020
 1X1  plan-2  C33  0.020
 1X1  plan-2  C34  0.020
 1X1  plan-2  C35  0.020
 1X1  plan-2  C36  0.020
 1X1  plan-2  C38  0.020
 1X1  plan-2  C39  0.020
 1X1  plan-2  C40  0.020
 1X1  plan-2  C41  0.020
 1X1  plan-2  H34  0.020
 1X1  plan-2  H35  0.020
 1X1  plan-2  H36  0.020
 1X1  plan-2  H37  0.020

