# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 09:47:16 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  23  13  .  2021-08-03  2021-08-03  
;
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   0.521   2.2935   0.1985   0.5468
 1X1  N31  N  NT     0  -0.481   1.4828  -0.0221  -0.5957
 1X1  O32  O  O      0  -0.640   2.9111  -0.7919   0.9895
 1X1  C33  C  CH2    0  -0.341   0.4464   0.9226  -0.9206
 1X1  C34  C  CR6    0   0.035  -0.9073   0.5253  -0.3738
 1X1  C35  C  CR6    0   0.078  -1.1546  -0.7910   0.0235
 1X1  C36  C  CH2    0  -0.501  -0.0690  -1.8353  -0.0538
 1X1  C37  C  CH2    0  -0.309   1.0927  -1.3735  -0.9264
 1X1  C38  C  CR16   0  -0.293  -1.9259   1.4719  -0.2823
 1X1  C39  C  CR16   0  -0.264  -3.1798   1.1324   0.2006
 1X1  C40  C  CR16   0  -0.262  -3.4289  -0.1767   0.5965
 1X1  C41  C  CR16   0  -0.301  -2.4208  -1.1236   0.5049
 1X1  H28  H  HCH2   0   0.251   0.7265   1.9037  -0.5444
 1X1  H29  H  HCH2   0   0.232   0.3651   1.0180  -2.0113
 1X1  H30  H  HCH2   0   0.240   0.3052  -2.0475   0.9527
 1X1  H31  H  HCH2   0   0.238  -0.4818  -2.7750  -0.4312
 1X1  H32  H  HCH2   0   0.221   0.7930  -1.3985  -1.9798
 1X1  H33  H  HCH2   0   0.238   1.9402  -2.0457  -0.8194
 1X1  H34  H  HCR6   0   0.241  -1.7278   2.4938  -0.5879
 1X1  H35  H  HCR6   0   0.248  -3.9561   1.8835   0.2717
 1X1  H36  H  HCR6   0   0.248  -4.4037  -0.4583   0.9738
 1X1  H37  H  HCR6   0   0.241  -2.6188  -2.1458   0.8086
 1X1  OXT  O  OC    -1  -0.640   2.3492   1.3665   0.9845

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  deloc     1.248  0.020  1.248
 1X1  C30  N31  single    1.418  0.020  1.418
 1X1  N31  C33  single    1.440  0.020  1.440
 1X1  N31  C37  single    1.445  0.020  1.445
 1X1  C33  C34  single    1.513  0.020  1.513
 1X1  C36  C37  single    1.525  0.020  1.525
 1X1  C36  C35  single    1.508  0.020  1.508
 1X1  C34  C35  aromatic  1.397  0.020  1.397
 1X1  C34  C38  aromatic  1.393  0.020  1.393
 1X1  C35  C41  aromatic  1.395  0.020  1.395
 1X1  C38  C39  aromatic  1.386  0.020  1.386
 1X1  C41  C40  aromatic  1.386  0.020  1.386
 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  deloc     1.249  0.020  1.249

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  126.57  3.000
 1X1  OXT  C30  N31  116.97  3.000
 1X1  O32  C30  N31  116.43  3.000
 1X1  C37  N31  C33  111.58  3.000
 1X1  C37  N31  C30  118.96  3.000
 1X1  C33  N31  C30  119.43  3.000
 1X1  H29  C33  H28  106.52  3.000
 1X1  H29  C33  C34  108.40  3.000
 1X1  H28  C33  C34  110.02  3.000
 1X1  H29  C33  N31  109.54  3.000
 1X1  H28  C33  N31  109.18  3.000
 1X1  C34  C33  N31  112.97  3.000
 1X1  C38  C34  C35  119.47  3.000
 1X1  C38  C34  C33  119.96  3.000
 1X1  C35  C34  C33  120.57  3.000
 1X1  C41  C35  C36  120.39  3.000
 1X1  C41  C35  C34  118.92  3.000
 1X1  C36  C35  C34  120.69  3.000
 1X1  H31  C36  H30  106.25  3.000
 1X1  H31  C36  C37  110.51  3.000
 1X1  H30  C36  C37  108.93  3.000
 1X1  H31  C36  C35  109.94  3.000
 1X1  H30  C36  C35  109.46  3.000
 1X1  C37  C36  C35  111.60  3.000
 1X1  H33  C37  H32  107.09  3.000
 1X1  H33  C37  C36  110.51  3.000
 1X1  H32  C37  C36  109.57  3.000
 1X1  H33  C37  N31  110.21  3.000
 1X1  H32  C37  N31  108.37  3.000
 1X1  C36  C37  N31  110.98  3.000
 1X1  H34  C38  C39  119.61  3.000
 1X1  H34  C38  C34  119.20  3.000
 1X1  C39  C38  C34  121.19  3.000
 1X1  H35  C39  C40  120.41  3.000
 1X1  H35  C39  C38  120.12  3.000
 1X1  C40  C39  C38  119.47  3.000
 1X1  H36  C40  C41  120.01  3.000
 1X1  H36  C40  C39  120.37  3.000
 1X1  C41  C40  C39  119.62  3.000
 1X1  H37  C41  C40  119.51  3.000
 1X1  H37  C41  C35  119.15  3.000
 1X1  C40  C41  C35  121.34  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  Var_01    C35  C34  C33  N31  -18.09  30.0  1
 1X1  Var_02    C35  C36  C37  N31   46.58  30.0  1
 1X1  Var_03    C36  C37  N31  C33  -66.06  30.0  1
 1X1  Var_04    C37  N31  C33  C34   50.21  30.0  1
 1X1  Var_05    C37  C36  C35  C34  -15.39  30.0  1
 1X1  Var_06    C33  N31  C30  O32  161.18  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-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

