# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:10:10 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN1CCc2cccc(N)c2C1
#
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
 4XD  4XD  2-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  33  15  .  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_4XD
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
 4XD  CAI  C  CH2   0  -0.302   0.8279   0.9659  -1.2879
 4XD  CAG  C  CH2   0  -0.496  -0.1821   1.8777  -0.6192
 4XD  CAM  C  CR6   0   0.065  -1.4207   1.1283  -0.2111
 4XD  CAE  C  CR16  0  -0.340  -2.6056   1.8201   0.0363
 4XD  CAC  C  CR16  0  -0.254  -3.7464   1.1271   0.4046
 4XD  CAD  C  CR16  0  -0.344  -3.7199  -0.2534   0.5217
 4XD  CAL  C  CR6   0   0.267  -2.5446  -0.9633   0.2668
 4XD  NAB  N  NH2   0  -0.862  -2.5493  -2.3470   0.3088
 4XD  CAN  C  CR6   0  -0.012  -1.3791  -0.2585  -0.0904
 4XD  CAJ  C  CH2   0  -0.306  -0.1158  -1.0265  -0.3766
 4XD  NAO  N  NT    0  -0.418   1.0600  -0.1865  -0.4424
 4XD  CAH  C  CH2   0  -0.303   2.2232  -0.9610  -0.8278
 4XD  CAF  C  CH2   0  -0.146   3.5414  -0.3201  -0.4506
 4XD  OAK  O  O2    0  -0.478   3.6404  -0.2245   0.9464
 4XD  CAA  C  CH3   0  -0.394   4.8600   0.3319   1.3593
 4XD  H1   H  HCH2  0   0.198   0.4725   0.6722  -2.2912
 4XD  H2   H  HCH2  0   0.241   1.7627   1.5080  -1.4331
 4XD  H3   H  HCH2  0   0.244   0.2794   2.3338   0.2619
 4XD  H4   H  HCH2  0   0.241  -0.4476   2.6994  -1.2882
 4XD  H5   H  HCR6  0   0.235  -2.6288   2.8985  -0.0661
 4XD  H6   H  HCR6  0   0.245  -4.6675   1.6609   0.6032
 4XD  H7   H  HCR6  0   0.249  -4.6154  -0.7913   0.8108
 4XD  H8   H  HNH2  0   0.377  -3.3270  -2.7486   0.8090
 4XD  H9   H  HNH2  0   0.377  -1.6871  -2.7913   0.5827
 4XD  H10  H  HCH2  0   0.234   0.0575  -1.7675   0.4125
 4XD  H11  H  HCH2  0   0.210  -0.2592  -1.6088  -1.3075
 4XD  H13  H  HCH2  0   0.235   2.1651  -1.9348  -0.3336
 4XD  H14  H  HCH2  0   0.203   2.2403  -1.1695  -1.9105
 4XD  H15  H  HCH2  0   0.204   4.3510  -0.9424  -0.8599
 4XD  H16  H  HCH2  0   0.198   3.6545   0.6695  -0.9162
 4XD  H17  H  HCH3  0   0.230   4.8679   0.3612   2.4487
 4XD  H18  H  HCH3  0   0.200   5.7210  -0.2605   1.0245
 4XD  H19  H  HCH3  0   0.201   4.9953   1.3552   0.9873

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
 4XD  CAD  CAC  aromatic  1.386  0.020  1.386
 4XD  CAD  CAL  aromatic  1.397  0.020  1.397
 4XD  CAC  CAE  aromatic  1.385  0.020  1.385
 4XD  NAB  CAL  single    1.384  0.020  1.384
 4XD  CAL  CAN  aromatic  1.408  0.020  1.408
 4XD  CAE  CAM  aromatic  1.394  0.020  1.394
 4XD  CAN  CAM  aromatic  1.393  0.020  1.393
 4XD  CAN  CAJ  single    1.506  0.020  1.506
 4XD  CAM  CAG  single    1.504  0.020  1.504
 4XD  CAJ  NAO  single    1.446  0.020  1.446
 4XD  CAG  CAI  single    1.516  0.020  1.516
 4XD  CAI  NAO  single    1.448  0.020  1.448
 4XD  OAK  CAA  single    1.403  0.020  1.403
 4XD  OAK  CAF  single    1.404  0.020  1.404
 4XD  NAO  CAH  single    1.450  0.020  1.450
 4XD  CAH  CAF  single    1.514  0.020  1.514
 4XD  CAI  H1   single    0.970  0.020  1.090
 4XD  CAI  H2   single    0.970  0.020  1.090
 4XD  CAG  H3   single    0.970  0.020  1.090
 4XD  CAG  H4   single    0.970  0.020  1.090
 4XD  CAE  H5   single    0.930  0.020  1.080
 4XD  CAC  H6   single    0.930  0.020  1.080
 4XD  CAD  H7   single    0.930  0.020  1.080
 4XD  NAB  H8   single    0.890  0.020  1.040
 4XD  NAB  H9   single    0.890  0.020  1.040
 4XD  CAJ  H10  single    0.970  0.020  1.090
 4XD  CAJ  H11  single    0.970  0.020  1.090
 4XD  CAH  H13  single    0.970  0.020  1.090
 4XD  CAH  H14  single    0.970  0.020  1.090
 4XD  CAF  H15  single    0.970  0.020  1.090
 4XD  CAF  H16  single    0.970  0.020  1.090
 4XD  CAA  H17  single    0.970  0.020  1.090
 4XD  CAA  H18  single    0.970  0.020  1.090
 4XD  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
 4XD  H2   CAI  H1   106.69  3.000
 4XD  H2   CAI  NAO  109.63  3.000
 4XD  H1   CAI  NAO  111.74  3.000
 4XD  H2   CAI  CAG  109.32  3.000
 4XD  H1   CAI  CAG  110.26  3.000
 4XD  NAO  CAI  CAG  109.14  3.000
 4XD  H4   CAG  H3   106.39  3.000
 4XD  H4   CAG  CAM  109.92  3.000
 4XD  H3   CAG  CAM  109.66  3.000
 4XD  H4   CAG  CAI  110.13  3.000
 4XD  H3   CAG  CAI  108.96  3.000
 4XD  CAM  CAG  CAI  111.63  3.000
 4XD  CAN  CAM  CAE  120.27  3.000
 4XD  CAN  CAM  CAG  119.67  3.000
 4XD  CAE  CAM  CAG  120.05  3.000
 4XD  H5   CAE  CAC  120.37  3.000
 4XD  H5   CAE  CAM  119.69  3.000
 4XD  CAC  CAE  CAM  119.94  3.000
 4XD  H6   CAC  CAD  119.46  3.000
 4XD  H6   CAC  CAE  120.19  3.000
 4XD  CAD  CAC  CAE  120.35  3.000
 4XD  H7   CAD  CAL  119.45  3.000
 4XD  H7   CAD  CAC  120.07  3.000
 4XD  CAL  CAD  CAC  120.47  3.000
 4XD  CAN  CAL  NAB  120.72  3.000
 4XD  CAN  CAL  CAD  119.24  3.000
 4XD  NAB  CAL  CAD  119.98  3.000
 4XD  H9   NAB  H8   110.46  3.000
 4XD  H9   NAB  CAL  116.48  3.000
 4XD  H8   NAB  CAL  114.57  3.000
 4XD  CAJ  CAN  CAL  119.16  3.000
 4XD  CAJ  CAN  CAM  121.09  3.000
 4XD  CAL  CAN  CAM  119.72  3.000
 4XD  H11  CAJ  H10  105.67  3.000
 4XD  H11  CAJ  NAO  111.86  3.000
 4XD  H10  CAJ  NAO  107.26  3.000
 4XD  H11  CAJ  CAN  108.62  3.000
 4XD  H10  CAJ  CAN  109.91  3.000
 4XD  NAO  CAJ  CAN  113.23  3.000
 4XD  CAH  NAO  CAJ  110.74  3.000
 4XD  CAH  NAO  CAI  113.49  3.000
 4XD  CAJ  NAO  CAI  111.00  3.000
 4XD  H14  CAH  H13  106.04  3.000
 4XD  H14  CAH  CAF  108.14  3.000
 4XD  H13  CAH  CAF  108.10  3.000
 4XD  H14  CAH  NAO  112.00  3.000
 4XD  H13  CAH  NAO  108.24  3.000
 4XD  CAF  CAH  NAO  113.97  3.000
 4XD  H16  CAF  H15  106.02  3.000
 4XD  H16  CAF  OAK  110.66  3.000
 4XD  H15  CAF  OAK  110.91  3.000
 4XD  H16  CAF  CAH  111.42  3.000
 4XD  H15  CAF  CAH  107.98  3.000
 4XD  OAK  CAF  CAH  109.77  3.000
 4XD  CAA  OAK  CAF  112.41  3.000
 4XD  H19  CAA  H18  107.65  3.000
 4XD  H19  CAA  H17  108.24  3.000
 4XD  H18  CAA  H17  108.29  3.000
 4XD  H19  CAA  OAK  112.17  3.000
 4XD  H18  CAA  OAK  112.23  3.000
 4XD  H17  CAA  OAK  108.13  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
 4XD  CONST_01  CAD  CAC  CAE  CAM     0.00   0.0  0
 4XD  CONST_02  CAD  CAL  CAN  CAM     0.00   0.0  0
 4XD  CONST_03  CAL  CAD  CAC  CAE     0.00   0.0  0
 4XD  CONST_04  CAL  CAN  CAM  CAE     0.00   0.0  0
 4XD  CONST_05  CAN  CAL  CAD  CAC     0.00   0.0  0
 4XD  CONST_06  CAN  CAM  CAE  CAC     0.00   0.0  0
 4XD  CONST_07  NAB  CAL  CAN  CAM   180.00   0.0  0
 4XD  CONST_08  NAB  CAL  CAD  CAC   180.00   0.0  0
 4XD  CONST_09  CAJ  CAN  CAL  NAB     0.00   0.0  0
 4XD  CONST_10  H5   CAE  CAM  CAG     0.00   0.0  0
 4XD  CONST_11  H6   CAC  CAE  CAM   180.00   0.0  0
 4XD  CONST_12  H7   CAD  CAC  CAE   180.00   0.0  0
 4XD  Var_01    CAE  CAM  CAG  CAI  -160.45  30.0  1
 4XD  Var_02    CAN  CAJ  NAO  CAI   -48.30  30.0  1
 4XD  Var_03    CAJ  NAO  CAI  CAG    68.04  30.0  1
 4XD  Var_04    NAO  CAJ  CAN  CAM    14.57  30.0  1
 4XD  Var_05    NAO  CAI  CAG  CAM   -51.74  30.0  1
 4XD  Var_06    CAF  CAH  NAO  CAI    75.22  30.0  3
 4XD  Var_07    OAK  CAF  CAH  NAO    63.63  30.0  3
 4XD  Var_08    H17  CAA  OAK  CAF  -179.26  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
 4XD  plan-1  CAG  0.020
 4XD  plan-1  CAM  0.020
 4XD  plan-1  CAE  0.020
 4XD  plan-1  CAC  0.020
 4XD  plan-1  CAD  0.020
 4XD  plan-1  CAL  0.020
 4XD  plan-1  NAB  0.020
 4XD  plan-1  CAN  0.020
 4XD  plan-1  CAJ  0.020
 4XD  plan-1  H5   0.020
 4XD  plan-1  H6   0.020
 4XD  plan-1  H7   0.020
 4XD  plan-2  CAL  0.020
 4XD  plan-2  NAB  0.020
 4XD  plan-2  H8   0.020
 4XD  plan-2  H9   0.020

