# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:57:00 2020
#   Inital geometry file: a 85 line input string
#   Ligand name: 2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc[nH]c1CN2CCc3ccccc3C2
#
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
 2L1  2L1  2-[(4-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline  ligand  34  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2L1
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
 2L1  CAH  C  CH2   0  -0.297  -0.6948   1.9115  -1.1200
 2L1  CAG  C  CH2   0  -0.493  -1.9055   2.0379  -0.2132
 2L1  CAN  C  CR6   0   0.069  -2.5217   0.6961   0.0736
 2L1  CAD  C  CR16  0  -0.300  -3.8204   0.5982   0.5727
 2L1  CAB  C  CR16  0  -0.260  -4.3938  -0.6340   0.8410
 2L1  CAC  C  CR16  0  -0.263  -3.6659  -1.7957   0.6070
 2L1  CAE  C  CR16  0  -0.291  -2.3748  -1.7069   0.1134
 2L1  CAO  C  CR6   0   0.044  -1.7918  -0.4692  -0.1536
 2L1  CAI  C  CH2   0  -0.304  -0.3940  -0.4149  -0.7097
 2L1  NAQ  N  NT    0  -0.409   0.1990   0.8990  -0.5926
 2L1  CAJ  C  CH2   0  -0.363   1.5093   0.9463  -1.2131
 2L1  CAP  C  CR5   0   0.255   2.4909   0.0641  -0.5180
 2L1  NAL  N  NR15  0  -0.605   3.1304  -0.9798  -1.1308
 2L1  CAF  C  CR15  0   0.070   3.9249  -1.5695  -0.2199
 2L1  NAK  N  N     0  -0.461   3.8367  -0.9771   0.9444
 2L1  CAM  C  CR5   0   0.091   2.9432   0.0467   0.7759
 2L1  CAA  C  CH3   0  -0.737   2.5594   0.9563   1.8905
 2L1  H1   H  HCH2  0   0.199  -1.0153   1.6803  -2.1508
 2L1  H2   H  HCH2  0   0.241  -0.1663   2.8659  -1.1615
 2L1  H3   H  HCH2  0   0.246  -1.6003   2.5089   0.7261
 2L1  H4   H  HCH2  0   0.244  -2.6447   2.7013  -0.6680
 2L1  H5   H  HCR6  0   0.244  -4.3876   1.5055   0.7475
 2L1  H6   H  HCR6  0   0.250  -5.4035  -0.6906   1.2272
 2L1  H7   H  HCR6  0   0.251  -4.1026  -2.7648   0.8113
 2L1  H8   H  HCR6  0   0.244  -1.8063  -2.6127  -0.0664
 2L1  H9   H  HCH2  0   0.257   0.2287  -1.1389  -0.1785
 2L1  H10  H  HCH2  0   0.208  -0.4198  -0.7470  -1.7652
 2L1  H12  H  HCH2  0   0.221   1.4684   0.6720  -2.2819
 2L1  H13  H  HCH2  0   0.257   1.8562   1.9825  -1.1774
 2L1  H14  H  HNR5  0   0.412   3.0300  -1.2542  -2.0955
 2L1  H15  H  HCR5  0   0.271   4.5459  -2.4199  -0.4568
 2L1  H17  H  HCH3  0   0.234   2.0157   0.4228   2.6729
 2L1  H18  H  HCH3  0   0.232   3.4364   1.4076   2.3572
 2L1  H19  H  HCH3  0   0.240   1.9124   1.7565   1.5363

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
 2L1  CAB  CAC  aromatic  1.391  0.020  1.391
 2L1  CAB  CAD  aromatic  1.385  0.020  1.385
 2L1  CAC  CAE  aromatic  1.385  0.020  1.385
 2L1  CAD  CAN  aromatic  1.395  0.020  1.395
 2L1  CAE  CAO  aromatic  1.394  0.020  1.394
 2L1  CAN  CAO  aromatic  1.394  0.020  1.394
 2L1  CAN  CAG  single    1.504  0.020  1.504
 2L1  CAO  CAI  single    1.505  0.020  1.505
 2L1  CAG  CAH  single    1.518  0.020  1.518
 2L1  CAI  NAQ  single    1.446  0.020  1.446
 2L1  CAH  NAQ  single    1.450  0.020  1.450
 2L1  NAQ  CAJ  single    1.451  0.020  1.451
 2L1  CAJ  CAP  single    1.492  0.020  1.492
 2L1  CAA  CAM  single    1.489  0.020  1.489
 2L1  CAP  CAM  aromatic  1.371  0.020  1.371
 2L1  CAP  NAL  aromatic  1.369  0.020  1.369
 2L1  CAM  NAK  aromatic  1.369  0.020  1.369
 2L1  NAL  CAF  aromatic  1.345  0.020  1.345
 2L1  NAK  CAF  aromatic  1.309  0.020  1.309
 2L1  CAH  H1   single    0.970  0.020  1.090
 2L1  CAH  H2   single    0.970  0.020  1.090
 2L1  CAG  H3   single    0.970  0.020  1.090
 2L1  CAG  H4   single    0.970  0.020  1.090
 2L1  CAD  H5   single    0.930  0.020  1.080
 2L1  CAB  H6   single    0.930  0.020  1.080
 2L1  CAC  H7   single    0.930  0.020  1.080
 2L1  CAE  H8   single    0.930  0.020  1.080
 2L1  CAI  H9   single    0.970  0.020  1.090
 2L1  CAI  H10  single    0.970  0.020  1.090
 2L1  CAJ  H12  single    0.970  0.020  1.090
 2L1  CAJ  H13  single    0.970  0.020  1.090
 2L1  NAL  H14  single    0.860  0.020  1.020
 2L1  CAF  H15  single    0.930  0.020  1.080
 2L1  CAA  H17  single    0.970  0.020  1.090
 2L1  CAA  H18  single    0.970  0.020  1.090
 2L1  CAA  H19  single    0.970  0.020  1.090

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
 2L1  H2   CAH  H1   106.74  3.000
 2L1  H2   CAH  NAQ  109.02  3.000
 2L1  H1   CAH  NAQ  111.87  3.000
 2L1  H2   CAH  CAG  109.64  3.000
 2L1  H1   CAH  CAG  110.10  3.000
 2L1  NAQ  CAH  CAG  109.42  3.000
 2L1  H4   CAG  H3   106.54  3.000
 2L1  H4   CAG  CAN  110.12  3.000
 2L1  H3   CAG  CAN  109.55  3.000
 2L1  H4   CAG  CAH  109.97  3.000
 2L1  H3   CAG  CAH  109.03  3.000
 2L1  CAN  CAG  CAH  111.49  3.000
 2L1  CAO  CAN  CAD  119.17  3.000
 2L1  CAO  CAN  CAG  120.02  3.000
 2L1  CAD  CAN  CAG  120.82  3.000
 2L1  H5   CAD  CAB  119.78  3.000
 2L1  H5   CAD  CAN  119.08  3.000
 2L1  CAB  CAD  CAN  121.14  3.000
 2L1  H6   CAB  CAC  120.30  3.000
 2L1  H6   CAB  CAD  120.11  3.000
 2L1  CAC  CAB  CAD  119.59  3.000
 2L1  H7   CAC  CAE  120.05  3.000
 2L1  H7   CAC  CAB  120.33  3.000
 2L1  CAE  CAC  CAB  119.62  3.000
 2L1  H8   CAE  CAO  119.38  3.000
 2L1  H8   CAE  CAC  119.62  3.000
 2L1  CAO  CAE  CAC  121.00  3.000
 2L1  CAI  CAO  CAE  119.42  3.000
 2L1  CAI  CAO  CAN  121.09  3.000
 2L1  CAE  CAO  CAN  119.48  3.000
 2L1  H10  CAI  H9   106.15  3.000
 2L1  H10  CAI  NAQ  111.06  3.000
 2L1  H9   CAI  NAQ  109.20  3.000
 2L1  H10  CAI  CAO  108.65  3.000
 2L1  H9   CAI  CAO  109.00  3.000
 2L1  NAQ  CAI  CAO  112.55  3.000
 2L1  CAJ  NAQ  CAI  111.42  3.000
 2L1  CAJ  NAQ  CAH  112.24  3.000
 2L1  CAI  NAQ  CAH  110.62  3.000
 2L1  H13  CAJ  H12  106.19  3.000
 2L1  H13  CAJ  CAP  109.67  3.000
 2L1  H12  CAJ  CAP  109.18  3.000
 2L1  H13  CAJ  NAQ  107.66  3.000
 2L1  H12  CAJ  NAQ  111.87  3.000
 2L1  CAP  CAJ  NAQ  112.07  3.000
 2L1  CAM  CAP  NAL  105.00  3.000
 2L1  NAL  CAP  CAJ  123.35  3.000
 2L1  CAM  CAP  CAJ  131.65  3.000
 2L1  H14  NAL  CAF  125.99  3.000
 2L1  H14  NAL  CAP  126.12  3.000
 2L1  CAF  NAL  CAP  107.89  3.000
 2L1  H15  CAF  NAK  126.19  3.000
 2L1  H15  CAF  NAL  122.46  3.000
 2L1  NAK  CAF  NAL  111.35  3.000
 2L1  CAM  NAK  CAF  105.83  3.000
 2L1  CAA  CAM  NAK  122.20  3.000
 2L1  NAK  CAM  CAP  109.93  3.000
 2L1  CAA  CAM  CAP  127.87  3.000
 2L1  H19  CAA  H18  108.23  3.000
 2L1  H19  CAA  H17  107.24  3.000
 2L1  H18  CAA  H17  107.21  3.000
 2L1  H19  CAA  CAM  111.02  3.000
 2L1  H18  CAA  CAM  111.45  3.000
 2L1  H17  CAA  CAM  111.49  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
 2L1  CONST_01  CAC  CAB  CAD  CAN     0.00   0.0  0
 2L1  CONST_02  CAC  CAE  CAO  CAN     0.00   0.0  0
 2L1  CONST_03  CAE  CAC  CAB  CAD     0.00   0.0  0
 2L1  CONST_04  CAE  CAO  CAN  CAD     0.00   0.0  0
 2L1  CONST_05  CAO  CAE  CAC  CAB     0.00   0.0  0
 2L1  CONST_06  CAO  CAN  CAD  CAB     0.00   0.0  0
 2L1  CONST_07  CAF  NAK  CAM  CAP     0.00   0.0  0
 2L1  CONST_08  NAK  CAF  NAL  CAP     0.00   0.0  0
 2L1  CONST_09  NAK  CAM  CAP  NAL     0.00   0.0  0
 2L1  CONST_10  CAM  NAK  CAF  NAL     0.00   0.0  0
 2L1  CONST_11  CAM  CAP  NAL  CAF     0.00   0.0  0
 2L1  CONST_12  NAK  CAM  CAP  CAJ   180.00   0.0  0
 2L1  CONST_13  CAF  NAL  CAP  CAJ   180.00   0.0  0
 2L1  CONST_14  CAA  CAM  CAP  NAL   180.00   0.0  0
 2L1  CONST_15  CAA  CAM  NAK  CAF   180.00   0.0  0
 2L1  CONST_16  H5   CAD  CAN  CAG     0.00   0.0  0
 2L1  CONST_17  H6   CAB  CAD  CAN   180.00   0.0  0
 2L1  CONST_18  H8   CAE  CAO  CAN   180.00   0.0  0
 2L1  CONST_19  H7   CAC  CAB  CAD   180.00   0.0  0
 2L1  CONST_20  H15  CAF  NAL  CAP   180.00   0.0  0
 2L1  CONST_21  H14  NAL  CAF  NAK   180.00   0.0  0
 2L1  Var_01    CAD  CAN  CAG  CAH  -162.70  30.0  1
 2L1  Var_02    CAO  CAI  NAQ  CAH   -50.66  30.0  1
 2L1  Var_03    CAI  NAQ  CAH  CAG    68.74  30.0  1
 2L1  Var_04    NAQ  CAI  CAO  CAN    17.04  30.0  1
 2L1  Var_05    NAQ  CAH  CAG  CAN   -50.21  30.0  1
 2L1  Var_06    CAP  CAJ  NAQ  CAH   170.48  30.0  3
 2L1  Var_07    CAM  CAP  CAJ  NAQ   -59.08  30.0  2
 2L1  Var_08    H17  CAA  CAM  CAP   113.54  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
 2L1  plan-1  CAJ  0.020
 2L1  plan-1  CAP  0.020
 2L1  plan-1  NAL  0.020
 2L1  plan-1  CAF  0.020
 2L1  plan-1  NAK  0.020
 2L1  plan-1  CAM  0.020
 2L1  plan-1  CAA  0.020
 2L1  plan-1  H14  0.020
 2L1  plan-1  H15  0.020
 2L1  plan-2  CAG  0.020
 2L1  plan-2  CAN  0.020
 2L1  plan-2  CAD  0.020
 2L1  plan-2  CAB  0.020
 2L1  plan-2  CAC  0.020
 2L1  plan-2  CAE  0.020
 2L1  plan-2  CAO  0.020
 2L1  plan-2  CAI  0.020
 2L1  plan-2  H5   0.020
 2L1  plan-2  H6   0.020
 2L1  plan-2  H7   0.020
 2L1  plan-2  H8   0.020

