# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 23:23:16 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
#
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
 CQT  CQT  ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide  ligand  42  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CQT
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
 CQT  CAA  C  C     0  -0.189   7.7799   0.0045  -0.5451
 CQT  CAC  C  C     0  -0.185   6.7562   1.4754   0.9281
 CQT  CAD  C  C     0  -0.311   5.5365   0.5779   1.0170
 CQT  CAE  C  C     0  -0.304   6.5849  -0.9277  -0.4814
 CQT  CAG  C  CH2   0  -0.239   1.7033  -1.1959  -0.3127
 CQT  CAM  C  CR5   0   0.371  -5.5651   0.1300   0.2267
 CQT  CAN  C  CR6   0   0.129  -1.8669   0.0228  -0.2415
 CQT  CAP  C  CR16  0  -0.338  -3.1520  -0.3889   0.0718
 CQT  CAQ  C  CR16  0  -0.046  -2.5776   2.1008  -0.8429
 CQT  CAR  C  CR6   0   0.166  -4.1949   0.5166  -0.0892
 CQT  CAS  C  CR16  0  -0.353  -3.8981   1.7911  -0.5574
 CQT  CAT  C  C     0   0.549  -0.7225  -0.9407  -0.0730
 CQT  CAV  C  CH2   0  -0.494   2.8961  -0.2537  -0.2718
 CQT  NAF  N  NR6   0  -0.428   5.3736  -0.1711  -0.2171
 CQT  NAI  N  NR15  0  -0.222  -7.5791   0.1468   0.4896
 CQT  NAJ  N  N     0  -0.050  -7.2048  -1.0448   0.8458
 CQT  NAK  N  N     0  -0.253  -6.6115   0.9232   0.0965
 CQT  NAL  N  N     0  -0.327  -5.9250  -1.0809   0.6872
 CQT  NAO  N  N     0  -0.435  -1.5834   1.2403  -0.6899
 CQT  NAU  N  NH1   0  -0.655   0.4713  -0.4430  -0.3946
 CQT  OAB  O  O     0  -0.485   7.9276   0.7415   0.6486
 CQT  OAH  O  O     0  -0.486  -0.9131  -2.0794   0.3336
 CQT  H1   H  H     0   0.236   8.6963  -0.5693  -0.6907
 CQT  H2   H  H     0   0.199   7.6644   0.6828  -1.4026
 CQT  H3   H  H     0   0.200   6.5864   2.2371   0.1538
 CQT  H4   H  H     0   0.236   6.9107   1.9895   1.8781
 CQT  H5   H  H     0   0.196   5.6322  -0.0957   1.8872
 CQT  H6   H  H     0   0.244   4.6645   1.2100   1.1940
 CQT  H7   H  H     0   0.241   6.4909  -1.4438  -1.4403
 CQT  H8   H  H     0   0.196   6.7608  -1.6996   0.2880
 CQT  H9   H  HCH2  0   0.236   1.7906  -1.8769  -1.1658
 CQT  H10  H  HCH2  0   0.240   1.6840  -1.8147   0.5865
 CQT  H11  H  HCR6  0   0.278  -3.3325  -1.3920   0.4311
 CQT  H12  H  HCR6  0   0.280  -2.3174   3.0864  -1.2088
 CQT  H13  H  HCR6  0   0.283  -4.6694   2.5346  -0.7010
 CQT  H14  H  HCH2  0   0.236   2.9046   0.3769  -1.1658
 CQT  H15  H  HCH2  0   0.242   2.7865   0.4112   0.5885
 CQT  H16  H  HCH2  0   0.194   4.1984  -1.6861   0.6868
 CQT  H17  H  HCH2  0   0.233   4.2643  -1.6893  -1.0710
 CQT  H19  H  HNR5  0   0.463  -8.5475   0.4413   0.5184
 CQT  H20  H  HNH1  0   0.406   0.4958   0.4991  -0.7575
 CQT  CAW  C  CH2   0  -0.254   4.2041  -1.0291  -0.2006

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
 CQT  CAQ  CAS  aromatic  1.386  0.020  1.386
 CQT  CAQ  NAO  aromatic  1.324  0.020  1.324
 CQT  CAS  CAR  aromatic  1.390  0.020  1.390
 CQT  NAO  CAN  aromatic  1.328  0.020  1.328
 CQT  CAR  CAM  single    1.458  0.020  1.458
 CQT  CAR  CAP  aromatic  1.391  0.020  1.391
 CQT  NAK  CAM  aromatic  1.320  0.020  1.320
 CQT  NAK  NAI  aromatic  1.301  0.020  1.301
 CQT  CAM  NAL  aromatic  1.345  0.020  1.345
 CQT  NAI  NAJ  aromatic  1.299  0.020  1.299
 CQT  NAL  NAJ  aromatic  1.290  0.020  1.290
 CQT  CAN  CAP  aromatic  1.385  0.020  1.385
 CQT  CAN  CAT  single    1.505  0.020  1.505
 CQT  CAT  OAH  double    1.224  0.020  1.224
 CQT  CAT  NAU  single    1.333  0.020  1.333
 CQT  NAU  CAG  single    1.446  0.020  1.446
 CQT  CAG  CAV  single    1.521  0.020  1.521
 CQT  CAV  CAW  single    1.522  0.020  1.522
 CQT  CAW  NAF  single    1.451  0.020  1.451
 CQT  NAF  CAE  single    1.452  0.020  1.452
 CQT  NAF  CAD  single    1.453  0.020  1.453
 CQT  CAE  CAA  single    1.517  0.020  1.517
 CQT  CAD  CAC  single    1.517  0.020  1.517
 CQT  CAA  OAB  single    1.411  0.020  1.411
 CQT  CAC  OAB  single    1.410  0.020  1.410
 CQT  CAA  H1   single    0.970  0.020  1.090
 CQT  CAA  H2   single    0.970  0.020  1.090
 CQT  CAC  H3   single    0.970  0.020  1.090
 CQT  CAC  H4   single    0.970  0.020  1.090
 CQT  CAD  H5   single    0.970  0.020  1.090
 CQT  CAD  H6   single    0.970  0.020  1.090
 CQT  CAE  H7   single    0.970  0.020  1.090
 CQT  CAE  H8   single    0.970  0.020  1.090
 CQT  CAG  H9   single    0.970  0.020  1.090
 CQT  CAG  H10  single    0.970  0.020  1.090
 CQT  CAP  H11  single    0.930  0.020  1.080
 CQT  CAQ  H12  single    0.930  0.020  1.080
 CQT  CAS  H13  single    0.930  0.020  1.080
 CQT  CAV  H14  single    0.970  0.020  1.090
 CQT  CAV  H15  single    0.970  0.020  1.090
 CQT  CAW  H16  single    0.970  0.020  1.090
 CQT  CAW  H17  single    0.970  0.020  1.090
 CQT  NAI  H19  single    0.860  0.020  1.020
 CQT  NAU  H20  single    0.860  0.020  1.020

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
 CQT  H2   CAA  H1   107.98  3.000
 CQT  H2   CAA  OAB  110.40  3.000
 CQT  H1   CAA  OAB  107.45  3.000
 CQT  H2   CAA  CAE  109.22  3.000
 CQT  H1   CAA  CAE  110.13  3.000
 CQT  OAB  CAA  CAE  111.59  3.000
 CQT  H4   CAC  H3   107.98  3.000
 CQT  H4   CAC  OAB  107.47  3.000
 CQT  H3   CAC  OAB  110.44  3.000
 CQT  H4   CAC  CAD  109.97  3.000
 CQT  H3   CAC  CAD  109.09  3.000
 CQT  OAB  CAC  CAD  111.81  3.000
 CQT  H6   CAD  H5   107.14  3.000
 CQT  H6   CAD  NAF  110.29  3.000
 CQT  H5   CAD  NAF  111.38  3.000
 CQT  H6   CAD  CAC  108.01  3.000
 CQT  H5   CAD  CAC  109.71  3.000
 CQT  NAF  CAD  CAC  110.21  3.000
 CQT  H8   CAE  H7   107.15  3.000
 CQT  H8   CAE  NAF  111.73  3.000
 CQT  H7   CAE  NAF  109.50  3.000
 CQT  H8   CAE  CAA  109.48  3.000
 CQT  H7   CAE  CAA  108.73  3.000
 CQT  NAF  CAE  CAA  110.15  3.000
 CQT  H10  CAG  H9   106.89  3.000
 CQT  H10  CAG  NAU  109.06  3.000
 CQT  H9   CAG  NAU  110.34  3.000
 CQT  H10  CAG  CAV  110.06  3.000
 CQT  H9   CAG  CAV  110.11  3.000
 CQT  NAU  CAG  CAV  110.32  3.000
 CQT  NAL  CAM  NAK  111.28  3.000
 CQT  NAL  CAM  CAR  124.36  3.000
 CQT  NAK  CAM  CAR  124.36  3.000
 CQT  NAO  CAN  CAT  117.53  3.000
 CQT  CAT  CAN  CAP  119.31  3.000
 CQT  NAO  CAN  CAP  123.16  3.000
 CQT  H11  CAP  CAR  121.17  3.000
 CQT  H11  CAP  CAN  120.40  3.000
 CQT  CAR  CAP  CAN  118.42  3.000
 CQT  H12  CAQ  NAO  116.76  3.000
 CQT  H12  CAQ  CAS  120.12  3.000
 CQT  NAO  CAQ  CAS  123.12  3.000
 CQT  CAS  CAR  CAP  118.43  3.000
 CQT  CAP  CAR  CAM  120.46  3.000
 CQT  CAS  CAR  CAM  121.11  3.000
 CQT  H13  CAS  CAR  121.55  3.000
 CQT  H13  CAS  CAQ  119.92  3.000
 CQT  CAR  CAS  CAQ  118.54  3.000
 CQT  OAH  CAT  NAU  124.54  3.000
 CQT  NAU  CAT  CAN  114.51  3.000
 CQT  OAH  CAT  CAN  120.95  3.000
 CQT  H15  CAV  H14  107.06  3.000
 CQT  H15  CAV  CAW  111.06  3.000
 CQT  H14  CAV  CAW  108.97  3.000
 CQT  H15  CAV  CAG  108.64  3.000
 CQT  H14  CAV  CAG  109.95  3.000
 CQT  CAW  CAV  CAG  111.08  3.000
 CQT  CAW  NAF  CAE  111.49  3.000
 CQT  CAE  NAF  CAD  109.24  3.000
 CQT  CAW  NAF  CAD  112.69  3.000
 CQT  H19  NAI  NAK  123.10  3.000
 CQT  H19  NAI  NAJ  122.32  3.000
 CQT  NAK  NAI  NAJ  114.58  3.000
 CQT  NAL  NAJ  NAI  106.13  3.000
 CQT  NAI  NAK  CAM  101.61  3.000
 CQT  NAJ  NAL  CAM  106.41  3.000
 CQT  CAQ  NAO  CAN  118.33  3.000
 CQT  H20  NAU  CAT  117.18  3.000
 CQT  H20  NAU  CAG  119.04  3.000
 CQT  CAT  NAU  CAG  123.71  3.000
 CQT  CAC  OAB  CAA  110.65  3.000
 CQT  H17  CAW  H16  106.30  3.000
 CQT  H17  CAW  NAF  107.67  3.000
 CQT  H16  CAW  NAF  111.42  3.000
 CQT  H17  CAW  CAV  108.51  3.000
 CQT  H16  CAW  CAV  109.64  3.000
 CQT  NAF  CAW  CAV  113.01  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
 CQT  CONST_01  CAQ  CAS  CAR  CAM   180.00   0.0  0
 CQT  CONST_02  CAN  CAP  CAR  CAM   180.00   0.0  0
 CQT  CONST_03  NAJ  NAI  NAK  CAM     0.00   0.0  0
 CQT  CONST_04  NAI  NAJ  NAL  CAM     0.00   0.0  0
 CQT  CONST_05  CAS  CAQ  NAO  CAN     0.00   0.0  0
 CQT  CONST_06  CAS  CAR  CAP  CAN     0.00   0.0  0
 CQT  CONST_07  CAQ  CAS  CAR  CAP     0.00   0.0  0
 CQT  CONST_08  NAK  CAM  CAR  CAP   180.00   0.0  0
 CQT  CONST_09  NAL  CAM  CAR  CAP     0.00   0.0  0
 CQT  CONST_10  CAQ  NAO  CAN  CAP     0.00   0.0  0
 CQT  CONST_11  NAO  CAQ  CAS  CAR     0.00   0.0  0
 CQT  CONST_12  NAI  NAK  CAM  CAR   180.00   0.0  0
 CQT  CONST_13  NAJ  NAL  CAM  CAR   180.00   0.0  0
 CQT  CONST_14  NAO  CAN  CAP  CAR     0.00   0.0  0
 CQT  CONST_15  NAK  CAM  CAR  CAS     0.00   0.0  0
 CQT  CONST_16  NAL  CAM  CAR  CAS   180.00   0.0  0
 CQT  CONST_17  NAL  CAM  NAK  NAI     0.00   0.0  0
 CQT  CONST_18  NAK  CAM  NAL  NAJ     0.00   0.0  0
 CQT  CONST_19  NAL  NAJ  NAI  NAK     0.00   0.0  0
 CQT  CONST_20  CAT  CAN  NAO  CAQ   180.00   0.0  0
 CQT  CONST_21  CAT  CAN  CAP  CAR   180.00   0.0  0
 CQT  CONST_22  H13  CAS  CAR  CAM     0.00   0.0  0
 CQT  CONST_23  H11  CAP  CAR  CAM     0.00   0.0  0
 CQT  CONST_24  H19  NAI  NAK  CAM   180.00   0.0  0
 CQT  CONST_25  H12  CAQ  NAO  CAN   180.00   0.0  0
 CQT  CONST_26  CAN  CAT  NAU  CAG   180.00   0.0  0
 CQT  CONST_27  H20  NAU  CAT  CAN     0.00   0.0  0
 CQT  CONST_28  OAH  CAT  NAU  CAG     0.00   0.0  0
 CQT  Var_01    CAD  NAF  CAE  CAA   -56.98  30.0  1
 CQT  Var_02    CAD  CAC  OAB  CAA    56.87  30.0  1
 CQT  Var_03    CAE  NAF  CAD  CAC    56.67  30.0  1
 CQT  Var_04    CAE  CAA  OAB  CAC   -57.10  30.0  1
 CQT  Var_05    OAB  CAA  CAE  NAF    57.77  30.0  1
 CQT  Var_06    OAB  CAC  CAD  NAF   -57.21  30.0  1
 CQT  Var_07    CAV  CAW  NAF  CAD    70.94  30.0  1
 CQT  Var_08    OAH  CAT  CAN  CAP     0.12  30.0  2
 CQT  Var_09    NAF  CAW  CAV  CAG   177.53  30.0  3
 CQT  Var_10    CAV  CAG  NAU  CAT  -160.39  30.0  3
 CQT  Var_11    NAU  CAG  CAV  CAW  -179.39  30.0  1

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
 CQT  plan-1  CAM  0.020
 CQT  plan-1  CAR  0.020
 CQT  plan-1  NAI  0.020
 CQT  plan-1  NAJ  0.020
 CQT  plan-1  NAK  0.020
 CQT  plan-1  NAL  0.020
 CQT  plan-1  H19  0.020
 CQT  plan-2  CAM  0.020
 CQT  plan-2  CAN  0.020
 CQT  plan-2  CAP  0.020
 CQT  plan-2  CAQ  0.020
 CQT  plan-2  CAR  0.020
 CQT  plan-2  CAS  0.020
 CQT  plan-2  CAT  0.020
 CQT  plan-2  NAO  0.020
 CQT  plan-2  H11  0.020
 CQT  plan-2  H12  0.020
 CQT  plan-2  H13  0.020
 CQT  plan-3  CAG  0.020
 CQT  plan-3  CAN  0.020
 CQT  plan-3  CAT  0.020
 CQT  plan-3  NAU  0.020
 CQT  plan-3  OAH  0.020
 CQT  plan-3  H20  0.020

