# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 00:33:03 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2CCN(CCCOC3CCOCC3)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
 4XM  4XM  2-[3-(tetrahydro-2H-pyran-4-yloxy)propyl]-1,2,3,4-tetrahydroisoquinolin-8-amine  ligand  47  21  .  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_4XM
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
 4XM  CAM  C  CH2   0  -0.307  -1.7782   1.2354  -0.7580
 4XM  CAI  C  CH2   0  -0.497  -2.9497   1.9718  -0.1387
 4XM  CAR  C  CR6   0   0.065  -4.1552   1.0814  -0.0118
 4XM  CAD  C  CR16  0  -0.341  -5.4244   1.6407   0.1310
 4XM  CAB  C  CR16  0  -0.254  -6.5347   0.8188   0.2260
 4XM  CAC  C  CR16  0  -0.344  -6.3923  -0.5587   0.1725
 4XM  CAQ  C  CR6   0   0.267  -5.1293  -1.1352   0.0206
 4XM  NAA  N  NH2   0  -0.863  -5.0070  -2.5073  -0.1133
 4XM  CAS  C  CR6   0  -0.013  -3.9972  -0.3011  -0.0559
 4XM  CAN  C  CH2   0  -0.306  -2.6383  -0.9259  -0.2346
 4XM  NAU  N  NT    0  -0.432  -1.5492   0.0049  -0.0264
 4XM  CAL  C  CH2   0  -0.265  -0.2710  -0.6113  -0.3359
 4XM  CAE  C  CH2   0  -0.482   0.8955   0.0741   0.3637
 4XM  CAF  C  CH2   0  -0.135   2.2218  -0.5060  -0.0865
 4XM  OAP  O  O2    0  -0.499   3.2644   0.1398   0.6071
 4XM  CAT  C  CH1   0   0.076   4.5571  -0.3257   0.2889
 4XM  CAJ  C  CH2   0  -0.483   5.5207   0.1841   1.3488
 4XM  CAG  C  CH2   0  -0.191   6.9452  -0.2233   0.9998
 4XM  OAO  O  O2    0  -0.482   7.3296   0.2348  -0.2776
 4XM  CAH  C  CH2   0  -0.184   6.4904  -0.2701  -1.2923
 4XM  CAK  C  CH2   0  -0.495   5.0357   0.1302  -1.0870
 4XM  H1   H  HCH2  0   0.200  -1.9701   1.0434  -1.8281
 4XM  H2   H  HCH2  0   0.244  -0.8885   1.8634  -0.7078
 4XM  H3   H  HCH2  0   0.243  -2.6556   2.3428   0.8479
 4XM  H4   H  HCH2  0   0.242  -3.2014   2.8504  -0.7371
 4XM  H5   H  HCR6  0   0.235  -5.5352   2.7181   0.1577
 4XM  H6   H  HCR6  0   0.245  -7.5223   1.2483   0.3396
 4XM  H7   H  HCR6  0   0.249  -7.2641  -1.1991   0.2424
 4XM  H8   H  HNH2  0   0.378  -5.8066  -3.0325   0.2041
 4XM  H9   H  HNH2  0   0.378  -4.1542  -2.9193   0.2316
 4XM  H10  H  HCH2  0   0.237  -2.5079  -1.7457   0.4811
 4XM  H11  H  HCH2  0   0.211  -2.5954  -1.3920  -1.2374
 4XM  H13  H  HCH2  0   0.235  -0.3096  -1.6535  -0.0074
 4XM  H14  H  HCH2  0   0.197  -0.0958  -0.6433  -1.4251
 4XM  H15  H  HCH2  0   0.231   0.8943   1.1468   0.1529
 4XM  H16  H  HCH2  0   0.229   0.7833  -0.0405   1.4447
 4XM  H17  H  HCH2  0   0.196   2.2526  -1.5892   0.1028
 4XM  H18  H  HCH2  0   0.199   2.3237  -0.3760  -1.1720
 4XM  H19  H  HCH1  0   0.195   4.5687  -1.4285   0.3105
 4XM  H20  H  HCH2  0   0.229   5.4525   1.2746   1.4150
 4XM  H21  H  HCH2  0   0.242   5.2621  -0.2216   2.3300
 4XM  H22  H  HCH2  0   0.240   7.6504   0.1980   1.7177
 4XM  H23  H  HCH2  0   0.199   7.0362  -1.3186   1.0546
 4XM  H24  H  HCH2  0   0.239   6.8632   0.1204  -2.2402
 4XM  H25  H  HCH2  0   0.199   6.5662  -1.3670  -1.3388
 4XM  H26  H  HCH2  0   0.243   4.4398  -0.3133  -1.8885
 4XM  H27  H  HCH2  0   0.229   4.9328   1.2173  -1.1652

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
 4XM  CAC  CAB  aromatic  1.386  0.020  1.386
 4XM  CAC  CAQ  aromatic  1.397  0.020  1.397
 4XM  CAB  CAD  aromatic  1.385  0.020  1.385
 4XM  NAA  CAQ  single    1.384  0.020  1.384
 4XM  CAQ  CAS  aromatic  1.408  0.020  1.408
 4XM  CAD  CAR  aromatic  1.394  0.020  1.394
 4XM  CAS  CAR  aromatic  1.392  0.020  1.392
 4XM  CAS  CAN  single    1.506  0.020  1.506
 4XM  CAR  CAI  single    1.504  0.020  1.504
 4XM  CAN  NAU  single    1.448  0.020  1.448
 4XM  CAI  CAM  single    1.516  0.020  1.516
 4XM  CAM  NAU  single    1.450  0.020  1.450
 4XM  NAU  CAL  single    1.452  0.020  1.452
 4XM  CAL  CAE  single    1.523  0.020  1.523
 4XM  CAE  CAF  single    1.516  0.020  1.516
 4XM  CAF  OAP  single    1.409  0.020  1.409
 4XM  OAP  CAT  single    1.410  0.020  1.410
 4XM  CAK  CAT  single    1.526  0.020  1.526
 4XM  CAK  CAH  single    1.523  0.020  1.523
 4XM  CAT  CAJ  single    1.520  0.020  1.520
 4XM  CAH  OAO  single    1.410  0.020  1.410
 4XM  CAJ  CAG  single    1.522  0.020  1.522
 4XM  OAO  CAG  single    1.410  0.020  1.410
 4XM  CAM  H1   single    0.970  0.020  1.090
 4XM  CAM  H2   single    0.970  0.020  1.090
 4XM  CAI  H3   single    0.970  0.020  1.090
 4XM  CAI  H4   single    0.970  0.020  1.090
 4XM  CAD  H5   single    0.930  0.020  1.080
 4XM  CAB  H6   single    0.930  0.020  1.080
 4XM  CAC  H7   single    0.930  0.020  1.080
 4XM  NAA  H8   single    0.890  0.020  1.040
 4XM  NAA  H9   single    0.890  0.020  1.040
 4XM  CAN  H10  single    0.970  0.020  1.090
 4XM  CAN  H11  single    0.970  0.020  1.090
 4XM  CAL  H13  single    0.970  0.020  1.090
 4XM  CAL  H14  single    0.970  0.020  1.090
 4XM  CAE  H15  single    0.970  0.020  1.090
 4XM  CAE  H16  single    0.970  0.020  1.090
 4XM  CAF  H17  single    0.970  0.020  1.090
 4XM  CAF  H18  single    0.970  0.020  1.090
 4XM  CAT  H19  single    0.970  0.020  1.090
 4XM  CAJ  H20  single    0.970  0.020  1.090
 4XM  CAJ  H21  single    0.970  0.020  1.090
 4XM  CAG  H22  single    0.970  0.020  1.090
 4XM  CAG  H23  single    0.970  0.020  1.090
 4XM  CAH  H24  single    0.970  0.020  1.090
 4XM  CAH  H25  single    0.970  0.020  1.090
 4XM  CAK  H26  single    0.970  0.020  1.090
 4XM  CAK  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
 4XM  H2   CAM  H1   106.66  3.000
 4XM  H2   CAM  NAU  109.68  3.000
 4XM  H1   CAM  NAU  111.65  3.000
 4XM  H2   CAM  CAI  109.39  3.000
 4XM  H1   CAM  CAI  110.25  3.000
 4XM  NAU  CAM  CAI  109.16  3.000
 4XM  H4   CAI  H3   106.45  3.000
 4XM  H4   CAI  CAR  109.74  3.000
 4XM  H3   CAI  CAR  109.88  3.000
 4XM  H4   CAI  CAM  110.18  3.000
 4XM  H3   CAI  CAM  108.98  3.000
 4XM  CAR  CAI  CAM  111.49  3.000
 4XM  CAS  CAR  CAD  120.33  3.000
 4XM  CAS  CAR  CAI  119.62  3.000
 4XM  CAD  CAR  CAI  120.05  3.000
 4XM  H5   CAD  CAB  120.44  3.000
 4XM  H5   CAD  CAR  119.64  3.000
 4XM  CAB  CAD  CAR  119.92  3.000
 4XM  H6   CAB  CAC  119.47  3.000
 4XM  H6   CAB  CAD  120.20  3.000
 4XM  CAC  CAB  CAD  120.33  3.000
 4XM  H7   CAC  CAQ  119.37  3.000
 4XM  H7   CAC  CAB  120.14  3.000
 4XM  CAQ  CAC  CAB  120.49  3.000
 4XM  CAS  CAQ  NAA  120.72  3.000
 4XM  CAS  CAQ  CAC  119.24  3.000
 4XM  NAA  CAQ  CAC  119.98  3.000
 4XM  H9   NAA  H8   110.52  3.000
 4XM  H9   NAA  CAQ  116.55  3.000
 4XM  H8   NAA  CAQ  114.58  3.000
 4XM  CAN  CAS  CAQ  119.08  3.000
 4XM  CAN  CAS  CAR  121.20  3.000
 4XM  CAQ  CAS  CAR  119.68  3.000
 4XM  H11  CAN  H10  105.78  3.000
 4XM  H11  CAN  NAU  111.84  3.000
 4XM  H10  CAN  NAU  107.31  3.000
 4XM  H11  CAN  CAS  108.49  3.000
 4XM  H10  CAN  CAS  109.88  3.000
 4XM  NAU  CAN  CAS  113.26  3.000
 4XM  CAL  NAU  CAN  111.02  3.000
 4XM  CAL  NAU  CAM  113.05  3.000
 4XM  CAN  NAU  CAM  110.75  3.000
 4XM  H14  CAL  H13  105.93  3.000
 4XM  H14  CAL  CAE  110.17  3.000
 4XM  H13  CAL  CAE  108.54  3.000
 4XM  H14  CAL  NAU  111.24  3.000
 4XM  H13  CAL  NAU  108.02  3.000
 4XM  CAE  CAL  NAU  112.66  3.000
 4XM  H16  CAE  H15  107.06  3.000
 4XM  H16  CAE  CAF  110.09  3.000
 4XM  H15  CAE  CAF  108.62  3.000
 4XM  H16  CAE  CAL  109.18  3.000
 4XM  H15  CAE  CAL  110.62  3.000
 4XM  CAF  CAE  CAL  111.19  3.000
 4XM  H18  CAF  H17  106.50  3.000
 4XM  H18  CAF  OAP  111.33  3.000
 4XM  H17  CAF  OAP  110.23  3.000
 4XM  H18  CAF  CAE  109.24  3.000
 4XM  H17  CAF  CAE  110.50  3.000
 4XM  OAP  CAF  CAE  109.01  3.000
 4XM  CAT  OAP  CAF  114.58  3.000
 4XM  H19  CAT  CAK  108.24  3.000
 4XM  H19  CAT  CAJ  108.36  3.000
 4XM  CAK  CAT  CAJ  109.24  3.000
 4XM  H19  CAT  OAP  109.59  3.000
 4XM  CAJ  CAT  OAP  108.23  3.000
 4XM  CAK  CAT  OAP  113.09  3.000
 4XM  H21  CAJ  H20  107.51  3.000
 4XM  H21  CAJ  CAG  109.14  3.000
 4XM  H20  CAJ  CAG  109.80  3.000
 4XM  H21  CAJ  CAT  110.58  3.000
 4XM  H20  CAJ  CAT  109.68  3.000
 4XM  CAG  CAJ  CAT  110.09  3.000
 4XM  H23  CAG  H22  107.35  3.000
 4XM  H23  CAG  OAO  110.24  3.000
 4XM  H22  CAG  OAO  107.12  3.000
 4XM  H23  CAG  CAJ  109.41  3.000
 4XM  H22  CAG  CAJ  110.53  3.000
 4XM  OAO  CAG  CAJ  112.07  3.000
 4XM  CAH  OAO  CAG  111.91  3.000
 4XM  H25  CAH  H24  107.25  3.000
 4XM  H25  CAH  CAK  109.49  3.000
 4XM  H24  CAH  CAK  110.46  3.000
 4XM  H25  CAH  OAO  110.26  3.000
 4XM  H24  CAH  OAO  107.07  3.000
 4XM  CAK  CAH  OAO  112.17  3.000
 4XM  H27  CAK  H26  107.42  3.000
 4XM  H27  CAK  CAH  109.95  3.000
 4XM  H26  CAK  CAH  108.38  3.000
 4XM  H27  CAK  CAT  109.36  3.000
 4XM  H26  CAK  CAT  111.65  3.000
 4XM  CAH  CAK  CAT  110.03  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
 4XM  CONST_01  CAC  CAB  CAD  CAR     0.00   0.0  0
 4XM  CONST_02  CAC  CAQ  CAS  CAR     0.00   0.0  0
 4XM  CONST_03  CAQ  CAC  CAB  CAD     0.00   0.0  0
 4XM  CONST_04  CAQ  CAS  CAR  CAD     0.00   0.0  0
 4XM  CONST_05  CAS  CAQ  CAC  CAB     0.00   0.0  0
 4XM  CONST_06  CAS  CAR  CAD  CAB     0.00   0.0  0
 4XM  CONST_07  NAA  CAQ  CAS  CAR   180.00   0.0  0
 4XM  CONST_08  NAA  CAQ  CAC  CAB   180.00   0.0  0
 4XM  CONST_09  CAN  CAS  CAQ  NAA     0.00   0.0  0
 4XM  CONST_10  H5   CAD  CAR  CAI     0.00   0.0  0
 4XM  CONST_11  H6   CAB  CAD  CAR   180.00   0.0  0
 4XM  CONST_12  H7   CAC  CAB  CAD   180.00   0.0  0
 4XM  Var_01    CAD  CAR  CAI  CAM  -159.97  30.0  1
 4XM  Var_02    CAS  CAN  NAU  CAM   -48.02  30.0  1
 4XM  Var_03    CAN  NAU  CAM  CAI    68.30  30.0  1
 4XM  Var_04    NAU  CAN  CAS  CAR    14.07  30.0  1
 4XM  Var_05    NAU  CAM  CAI  CAR   -52.20  30.0  1
 4XM  Var_06    OAO  CAH  CAK  CAT   -56.18  30.0  1
 4XM  Var_07    OAO  CAG  CAJ  CAT    56.63  30.0  1
 4XM  Var_08    CAK  CAH  OAO  CAG    59.36  30.0  1
 4XM  Var_09    CAE  CAL  NAU  CAM    77.76  30.0  3
 4XM  Var_10    CAF  CAE  CAL  NAU  -174.43  30.0  3
 4XM  Var_11    H17  CAF  OAP  CAT    57.72  30.0  1
 4XM  Var_12    OAP  CAF  CAE  CAL  -178.80  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4XM  chir_01  CAT  OAP  CAK  CAJ  negativ

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
 4XM  plan-1  CAI  0.020
 4XM  plan-1  CAR  0.020
 4XM  plan-1  CAD  0.020
 4XM  plan-1  CAB  0.020
 4XM  plan-1  CAC  0.020
 4XM  plan-1  CAQ  0.020
 4XM  plan-1  NAA  0.020
 4XM  plan-1  CAS  0.020
 4XM  plan-1  CAN  0.020
 4XM  plan-1  H5   0.020
 4XM  plan-1  H6   0.020
 4XM  plan-1  H7   0.020
 4XM  plan-2  CAQ  0.020
 4XM  plan-2  NAA  0.020
 4XM  plan-2  H8   0.020
 4XM  plan-2  H9   0.020

