# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:16:04 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2CCN(CCCN3CCOCC3)Cc12
#
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
 4XL  4XL  2-[3-(morpholin-4-yl)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  45  20  .  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_4XL
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
 4XL  CAM  C  CH2   0  -0.305  -1.2068   1.1190  -0.9667
 4XL  CAH  C  CH2   0  -0.497  -2.2813   1.9545  -0.2984
 4XL  CAQ  C  CR6   0   0.065  -3.5181   1.1454  -0.0174
 4XL  CAD  C  CR16  0  -0.340  -4.7348   1.7871   0.2108
 4XL  CAB  C  CR16  0  -0.254  -5.8750   1.0406   0.4557
 4XL  CAC  C  CR16  0  -0.343  -5.8163  -0.3439   0.4669
 4XL  CAP  C  CR6   0   0.265  -4.6087  -1.0032   0.2288
 4XL  NAA  N  NH2   0  -0.863  -4.5756  -2.3858   0.1624
 4XL  CAR  C  CR6   0  -0.013  -3.4444  -0.2451  -0.0007
 4XL  CAN  C  CH2   0  -0.306  -2.1445  -0.9581  -0.2656
 4XL  NAT  N  NT    0  -0.433  -0.9915  -0.0864  -0.1918
 4XL  CAJ  C  CH2   0  -0.255   0.2216  -0.7973  -0.5567
 4XL  CAE  C  CH2   0  -0.464   1.4799  -0.1526   0.0077
 4XL  CAI  C  CH2   0  -0.252   2.7265  -0.9270  -0.3987
 4XL  NAS  N  NT    0  -0.427   3.9434  -0.4014   0.1914
 4XL  CAK  C  CH2   0  -0.302   5.0434  -1.3418   0.0822
 4XL  CAF  C  CH2   0  -0.188   6.2806  -0.7828   0.7586
 4XL  OAO  O  O2    0  -0.485   6.6544   0.4629   0.2125
 4XL  CAG  C  CH2   0  -0.184   5.5932   1.3872   0.3038
 4XL  CAL  C  CH2   0  -0.311   4.3395   0.8738  -0.3784
 4XL  H1   H  HCH2  0   0.200  -1.4948   0.8891  -2.0071
 4XL  H2   H  HCH2  0   0.244  -0.2811   1.6930  -1.0167
 4XL  H3   H  HCH2  0   0.243  -1.8866   2.3619   0.6375
 4XL  H4   H  HCH2  0   0.242  -2.5348   2.8126  -0.9253
 4XL  H5   H  HCR6  0   0.235  -4.7832   2.8692   0.1889
 4XL  H6   H  HCR6  0   0.245  -6.8205   1.5357   0.6390
 4XL  H7   H  HCR6  0   0.249  -6.7113  -0.9248   0.6588
 4XL  H8   H  HNH2  0   0.378  -5.3753  -2.8433   0.5717
 4XL  H9   H  HNH2  0   0.378  -3.7227  -2.8295   0.4655
 4XL  H10  H  HCH2  0   0.237  -1.9977  -1.7534   0.4738
 4XL  H11  H  HCH2  0   0.210  -2.2121  -1.4682  -1.2455
 4XL  H13  H  HCH2  0   0.230   0.1461  -1.8124  -0.1562
 4XL  H14  H  HCH2  0   0.195   0.3101  -0.9101  -1.6509
 4XL  H15  H  HCH2  0   0.230   1.5572   0.8846  -0.3268
 4XL  H16  H  HCH2  0   0.222   1.4108  -0.1278   1.0979
 4XL  H17  H  HCH2  0   0.228   2.6158  -1.9632  -0.0649
 4XL  H18  H  HCH2  0   0.190   2.7975  -0.9648  -1.5000
 4XL  H20  H  HCH2  0   0.240   4.7691  -2.2798   0.5716
 4XL  H21  H  HCH2  0   0.194   5.2782  -1.5818  -0.9696
 4XL  H22  H  HCH2  0   0.198   6.0916  -0.6876   1.8374
 4XL  H23  H  HCH2  0   0.235   7.1216  -1.4650   0.6249
 4XL  H24  H  HCH2  0   0.199   5.3667   1.6090   1.3562
 4XL  H25  H  HCH2  0   0.235   5.9229   2.3125  -0.1706
 4XL  H26  H  HCH2  0   0.194   4.5174   0.7934  -1.4657
 4XL  H27  H  HCH2  0   0.244   3.5483   1.6126  -0.2384

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
 4XL  CAC  CAB  aromatic  1.386  0.020  1.386
 4XL  CAC  CAP  aromatic  1.396  0.020  1.396
 4XL  CAB  CAD  aromatic  1.385  0.020  1.385
 4XL  NAA  CAP  single    1.385  0.020  1.385
 4XL  CAP  CAR  aromatic  1.408  0.020  1.408
 4XL  CAD  CAQ  aromatic  1.394  0.020  1.394
 4XL  CAR  CAQ  aromatic  1.393  0.020  1.393
 4XL  CAR  CAN  single    1.506  0.020  1.506
 4XL  CAQ  CAH  single    1.504  0.020  1.504
 4XL  CAN  NAT  single    1.447  0.020  1.447
 4XL  CAH  CAM  single    1.516  0.020  1.516
 4XL  CAM  NAT  single    1.449  0.020  1.449
 4XL  NAT  CAJ  single    1.453  0.020  1.453
 4XL  CAJ  CAE  single    1.522  0.020  1.522
 4XL  CAE  CAI  single    1.523  0.020  1.523
 4XL  CAI  NAS  single    1.451  0.020  1.451
 4XL  CAL  NAS  single    1.452  0.020  1.452
 4XL  CAL  CAG  single    1.517  0.020  1.517
 4XL  NAS  CAK  single    1.451  0.020  1.451
 4XL  CAG  OAO  single    1.410  0.020  1.410
 4XL  CAK  CAF  single    1.517  0.020  1.517
 4XL  CAF  OAO  single    1.411  0.020  1.411
 4XL  CAM  H1   single    0.970  0.020  1.090
 4XL  CAM  H2   single    0.970  0.020  1.090
 4XL  CAH  H3   single    0.970  0.020  1.090
 4XL  CAH  H4   single    0.970  0.020  1.090
 4XL  CAD  H5   single    0.930  0.020  1.080
 4XL  CAB  H6   single    0.930  0.020  1.080
 4XL  CAC  H7   single    0.930  0.020  1.080
 4XL  NAA  H8   single    0.890  0.020  1.040
 4XL  NAA  H9   single    0.890  0.020  1.040
 4XL  CAN  H10  single    0.970  0.020  1.090
 4XL  CAN  H11  single    0.970  0.020  1.090
 4XL  CAJ  H13  single    0.970  0.020  1.090
 4XL  CAJ  H14  single    0.970  0.020  1.090
 4XL  CAE  H15  single    0.970  0.020  1.090
 4XL  CAE  H16  single    0.970  0.020  1.090
 4XL  CAI  H17  single    0.970  0.020  1.090
 4XL  CAI  H18  single    0.970  0.020  1.090
 4XL  CAK  H20  single    0.970  0.020  1.090
 4XL  CAK  H21  single    0.970  0.020  1.090
 4XL  CAF  H22  single    0.970  0.020  1.090
 4XL  CAF  H23  single    0.970  0.020  1.090
 4XL  CAG  H24  single    0.970  0.020  1.090
 4XL  CAG  H25  single    0.970  0.020  1.090
 4XL  CAL  H26  single    0.970  0.020  1.090
 4XL  CAL  H27  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
 4XL  H2   CAM  H1   106.74  3.000
 4XL  H2   CAM  NAT  109.65  3.000
 4XL  H1   CAM  NAT  111.69  3.000
 4XL  H2   CAM  CAH  109.37  3.000
 4XL  H1   CAM  CAH  110.20  3.000
 4XL  NAT  CAM  CAH  109.14  3.000
 4XL  H4   CAH  H3   106.38  3.000
 4XL  H4   CAH  CAQ  109.81  3.000
 4XL  H3   CAH  CAQ  109.70  3.000
 4XL  H4   CAH  CAM  110.13  3.000
 4XL  H3   CAH  CAM  109.05  3.000
 4XL  CAQ  CAH  CAM  111.63  3.000
 4XL  CAR  CAQ  CAD  120.25  3.000
 4XL  CAR  CAQ  CAH  119.72  3.000
 4XL  CAD  CAQ  CAH  120.03  3.000
 4XL  H5   CAD  CAB  120.35  3.000
 4XL  H5   CAD  CAQ  119.69  3.000
 4XL  CAB  CAD  CAQ  119.96  3.000
 4XL  H6   CAB  CAC  119.49  3.000
 4XL  H6   CAB  CAD  120.16  3.000
 4XL  CAC  CAB  CAD  120.35  3.000
 4XL  H7   CAC  CAP  119.42  3.000
 4XL  H7   CAC  CAB  120.12  3.000
 4XL  CAP  CAC  CAB  120.46  3.000
 4XL  CAR  CAP  NAA  120.66  3.000
 4XL  CAR  CAP  CAC  119.26  3.000
 4XL  NAA  CAP  CAC  120.02  3.000
 4XL  H9   NAA  H8   110.44  3.000
 4XL  H9   NAA  CAP  116.45  3.000
 4XL  H8   NAA  CAP  114.51  3.000
 4XL  CAN  CAR  CAP  119.17  3.000
 4XL  CAN  CAR  CAQ  121.09  3.000
 4XL  CAP  CAR  CAQ  119.72  3.000
 4XL  H11  CAN  H10  105.73  3.000
 4XL  H11  CAN  NAT  111.80  3.000
 4XL  H10  CAN  NAT  107.21  3.000
 4XL  H11  CAN  CAR  108.74  3.000
 4XL  H10  CAN  CAR  109.91  3.000
 4XL  NAT  CAN  CAR  113.17  3.000
 4XL  CAJ  NAT  CAN  110.96  3.000
 4XL  CAJ  NAT  CAM  113.38  3.000
 4XL  CAN  NAT  CAM  110.81  3.000
 4XL  H14  CAJ  H13  105.88  3.000
 4XL  H14  CAJ  CAE  110.16  3.000
 4XL  H13  CAJ  CAE  108.32  3.000
 4XL  H14  CAJ  NAT  111.47  3.000
 4XL  H13  CAJ  NAT  107.73  3.000
 4XL  CAE  CAJ  NAT  112.95  3.000
 4XL  H16  CAE  H15  106.76  3.000
 4XL  H16  CAE  CAI  109.24  3.000
 4XL  H15  CAE  CAI  110.07  3.000
 4XL  H16  CAE  CAJ  109.10  3.000
 4XL  H15  CAE  CAJ  110.31  3.000
 4XL  CAI  CAE  CAJ  111.24  3.000
 4XL  H18  CAI  H17  106.16  3.000
 4XL  H18  CAI  NAS  111.35  3.000
 4XL  H17  CAI  NAS  107.68  3.000
 4XL  H18  CAI  CAE  109.65  3.000
 4XL  H17  CAI  CAE  108.50  3.000
 4XL  NAS  CAI  CAE  113.19  3.000
 4XL  CAL  NAS  CAK  109.44  3.000
 4XL  CAK  NAS  CAI  111.74  3.000
 4XL  CAL  NAS  CAI  112.80  3.000
 4XL  H21  CAK  H20  107.06  3.000
 4XL  H21  CAK  CAF  109.36  3.000
 4XL  H20  CAK  CAF  108.74  3.000
 4XL  H21  CAK  NAS  111.94  3.000
 4XL  H20  CAK  NAS  109.40  3.000
 4XL  CAF  CAK  NAS  110.23  3.000
 4XL  H23  CAF  H22  107.87  3.000
 4XL  H23  CAF  OAO  107.48  3.000
 4XL  H22  CAF  OAO  110.43  3.000
 4XL  H23  CAF  CAK  110.10  3.000
 4XL  H22  CAF  CAK  109.23  3.000
 4XL  OAO  CAF  CAK  111.66  3.000
 4XL  CAG  OAO  CAF  110.75  3.000
 4XL  H25  CAG  H24  107.91  3.000
 4XL  H25  CAG  CAL  109.96  3.000
 4XL  H24  CAG  CAL  109.18  3.000
 4XL  H25  CAG  OAO  107.48  3.000
 4XL  H24  CAG  OAO  110.44  3.000
 4XL  CAL  CAG  OAO  111.78  3.000
 4XL  H27  CAL  H26  106.98  3.000
 4XL  H27  CAL  CAG  108.20  3.000
 4XL  H26  CAL  CAG  109.53  3.000
 4XL  H27  CAL  NAS  110.27  3.000
 4XL  H26  CAL  NAS  111.49  3.000
 4XL  CAG  CAL  NAS  110.27  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
 4XL  CONST_01  CAC  CAB  CAD  CAQ     0.00   0.0  0
 4XL  CONST_02  CAC  CAP  CAR  CAQ     0.00   0.0  0
 4XL  CONST_03  CAP  CAC  CAB  CAD     0.00   0.0  0
 4XL  CONST_04  CAP  CAR  CAQ  CAD     0.00   0.0  0
 4XL  CONST_05  CAR  CAP  CAC  CAB     0.00   0.0  0
 4XL  CONST_06  CAR  CAQ  CAD  CAB     0.00   0.0  0
 4XL  CONST_07  NAA  CAP  CAR  CAQ   180.00   0.0  0
 4XL  CONST_08  NAA  CAP  CAC  CAB   180.00   0.0  0
 4XL  CONST_09  CAN  CAR  CAP  NAA     0.00   0.0  0
 4XL  CONST_10  H5   CAD  CAQ  CAH     0.00   0.0  0
 4XL  CONST_11  H6   CAB  CAD  CAQ   180.00   0.0  0
 4XL  CONST_12  H7   CAC  CAB  CAD   180.00   0.0  0
 4XL  Var_01    CAD  CAQ  CAH  CAM  -160.70  30.0  1
 4XL  Var_02    CAR  CAN  NAT  CAM   -48.64  30.0  1
 4XL  Var_03    CAN  NAT  CAM  CAH    68.28  30.0  1
 4XL  Var_04    NAT  CAN  CAR  CAQ    14.64  30.0  1
 4XL  Var_05    NAT  CAM  CAH  CAQ   -51.56  30.0  1
 4XL  Var_06    OAO  CAG  CAL  NAS    57.08  30.0  1
 4XL  Var_07    OAO  CAF  CAK  NAS   -57.40  30.0  1
 4XL  Var_08    CAG  CAL  NAS  CAK   -56.48  30.0  1
 4XL  Var_09    CAL  NAS  CAK  CAF    56.65  30.0  1
 4XL  Var_10    CAL  CAG  OAO  CAF   -56.81  30.0  1
 4XL  Var_11    CAE  CAJ  NAT  CAM    77.29  30.0  3
 4XL  Var_12    CAI  CAE  CAJ  NAT  -179.95  30.0  3
 4XL  Var_13    NAS  CAI  CAE  CAJ  -176.07  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
 4XL  plan-1  CAH  0.020
 4XL  plan-1  CAQ  0.020
 4XL  plan-1  CAD  0.020
 4XL  plan-1  CAB  0.020
 4XL  plan-1  CAC  0.020
 4XL  plan-1  CAP  0.020
 4XL  plan-1  NAA  0.020
 4XL  plan-1  CAR  0.020
 4XL  plan-1  CAN  0.020
 4XL  plan-1  H5   0.020
 4XL  plan-1  H6   0.020
 4XL  plan-1  H7   0.020
 4XL  plan-2  CAP  0.020
 4XL  plan-2  NAA  0.020
 4XL  plan-2  H8   0.020
 4XL  plan-2  H9   0.020

