# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:38:49 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nnnn1NCc2cccc(OCc3ccccc3)c2
#
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
 620  620  N~1~-[3-(benzyloxy)benzyl]-1H-tetrazole-1,5-diamine  ligand  38  22  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_620
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
 620  CAR  C  CR16  0  -0.287  -5.2359  -0.0617  -1.1993
 620  CAU  C  CR16  0  -0.242  -6.2715   0.7559  -1.6275
 620  CAV  C  CR16  0  -0.261  -6.8246   1.6906  -0.7600
 620  CAT  C  CR16  0  -0.242  -6.3371   1.8038   0.5346
 620  CAS  C  CR16  0  -0.299  -5.2975   0.9857   0.9589
 620  CAN  C  CR6   0   0.100  -4.7413   0.0457   0.0984
 620  CAM  C  CH2   0  -0.269  -3.6068  -0.8233   0.5489
 620  OAH  O  O2    0  -0.469  -2.4108  -0.2807   0.0046
 620  CAJ  C  CR6   0   0.404  -1.2436  -0.8961   0.2807
 620  CAK  C  CR16  0  -0.397  -0.1037  -0.3348  -0.3024
 620  CAP  C  CR16  0  -0.391  -1.1165  -2.0192   1.0915
 620  CAO  C  CR16  0  -0.229   0.1467  -2.5607   1.3147
 620  CAQ  C  CR16  0  -0.301   1.2752  -2.0023   0.7445
 620  CAL  C  CR6   0   0.097   1.1477  -0.8829  -0.0790
 620  CAI  C  CH2   0  -0.351   2.3659  -0.2561  -0.6952
 620  NAF  N  NC1   0  -0.467   3.1159   0.4419   0.3521
 620  NAA  N  NR5   0  -0.204   4.3038   0.9526  -0.0850
 620  NAC  N  N     0  -0.098   4.4476   1.9412  -0.9824
 620  NAE  N  N     0  -0.133   5.6935   2.1060  -1.1232
 620  NAD  N  N     0  -0.397   6.4064   1.2619  -0.3629
 620  CAB  C  CR5   0   0.699   5.5222   0.5350   0.2881
 620  NAG  N  NH2   0  -0.821   5.7422  -0.4881   1.1318
 620  H1   H  HCR6  0   0.255  -4.8127  -0.7931  -1.8778
 620  H2   H  HCR6  0   0.258  -6.6498   0.6622  -2.6371
 620  H3   H  HCR6  0   0.259  -7.6363   2.3250  -1.0923
 620  H4   H  HCR6  0   0.258  -6.7659   2.5279   1.2150
 620  H5   H  HCR6  0   0.255  -4.9201   1.0770   1.9705
 620  H6   H  HCH2  0   0.243  -3.5545  -0.8462   1.6424
 620  H7   H  HCH2  0   0.242  -3.7466  -1.8522   0.2002
 620  H8   H  HCR6  0   0.261  -0.2110   0.5374  -0.9374
 620  H9   H  HCR6  0   0.283  -1.9750  -2.4859   1.5543
 620  H10  H  HCR6  0   0.261   0.2366  -3.4352   1.9459
 620  H11  H  HCR6  0   0.249   2.2517  -2.4334   0.9264
 620  H12  H  HCH2  0   0.270   3.0178  -1.0267  -1.1103
 620  H13  H  HCH2  0   0.255   2.0790   0.4115  -1.5135
 620  H14  H  HNC1  0   0.397   2.5690   1.1851   0.7716
 620  H15  H  HNH2  0   0.405   4.9834  -0.7292   1.7506
 620  H16  H  HNH2  0   0.410   6.6546  -0.5222   1.5562

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
 620  CAV  CAT  aromatic  1.388  0.020  1.388
 620  CAV  CAU  aromatic  1.390  0.020  1.390
 620  CAT  CAS  aromatic  1.389  0.020  1.389
 620  CAU  CAR  aromatic  1.387  0.020  1.387
 620  CAS  CAN  aromatic  1.391  0.020  1.391
 620  CAR  CAN  aromatic  1.393  0.020  1.393
 620  CAN  CAM  single    1.498  0.020  1.498
 620  CAP  CAO  aromatic  1.392  0.020  1.392
 620  CAP  CAJ  aromatic  1.391  0.020  1.391
 620  CAM  OAH  single    1.422  0.020  1.422
 620  OAH  CAJ  single    1.348  0.020  1.348
 620  CAO  CAQ  aromatic  1.382  0.020  1.382
 620  CAJ  CAK  aromatic  1.398  0.020  1.398
 620  CAQ  CAL  aromatic  1.396  0.020  1.396
 620  CAK  CAL  aromatic  1.384  0.020  1.384
 620  CAL  CAI  single    1.502  0.020  1.502
 620  CAI  NAF  single    1.465  0.020  1.465
 620  NAF  NAA  single    1.365  0.020  1.365
 620  NAG  CAB  single    1.344  0.020  1.344
 620  NAA  CAB  aromatic  1.341  0.020  1.341
 620  NAA  NAC  aromatic  1.343  0.020  1.343
 620  CAB  NAD  aromatic  1.317  0.020  1.317
 620  NAC  NAE  aromatic  1.265  0.020  1.265
 620  NAD  NAE  aromatic  1.341  0.020  1.341
 620  CAR  H1   single    0.930  0.020  1.080
 620  CAU  H2   single    0.930  0.020  1.080
 620  CAV  H3   single    0.930  0.020  1.080
 620  CAT  H4   single    0.930  0.020  1.080
 620  CAS  H5   single    0.930  0.020  1.080
 620  CAM  H6   single    0.970  0.020  1.090
 620  CAM  H7   single    0.970  0.020  1.090
 620  CAK  H8   single    0.930  0.020  1.080
 620  CAP  H9   single    0.930  0.020  1.080
 620  CAO  H10  single    0.930  0.020  1.080
 620  CAQ  H11  single    0.930  0.020  1.080
 620  CAI  H12  single    0.970  0.020  1.090
 620  CAI  H13  single    0.970  0.020  1.090
 620  NAF  H14  single    0.890  0.020  1.040
 620  NAG  H15  single    0.890  0.020  1.040
 620  NAG  H16  single    0.890  0.020  1.040

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
 620  H1   CAR  CAN  119.78  3.000
 620  H1   CAR  CAU  119.74  3.000
 620  CAN  CAR  CAU  120.48  3.000
 620  H2   CAU  CAV  120.09  3.000
 620  H2   CAU  CAR  119.86  3.000
 620  CAV  CAU  CAR  120.05  3.000
 620  H3   CAV  CAT  120.13  3.000
 620  H3   CAV  CAU  120.06  3.000
 620  CAT  CAV  CAU  119.81  3.000
 620  H4   CAT  CAS  119.90  3.000
 620  H4   CAT  CAV  120.12  3.000
 620  CAS  CAT  CAV  119.98  3.000
 620  H5   CAS  CAN  119.69  3.000
 620  H5   CAS  CAT  119.75  3.000
 620  CAN  CAS  CAT  120.56  3.000
 620  CAM  CAN  CAS  120.59  3.000
 620  CAM  CAN  CAR  120.28  3.000
 620  CAS  CAN  CAR  119.12  3.000
 620  H7   CAM  H6   107.72  3.000
 620  H7   CAM  OAH  110.12  3.000
 620  H6   CAM  OAH  110.49  3.000
 620  H7   CAM  CAN  110.63  3.000
 620  H6   CAM  CAN  110.40  3.000
 620  OAH  CAM  CAN  107.49  3.000
 620  CAJ  OAH  CAM  118.41  3.000
 620  CAP  CAJ  CAK  119.53  3.000
 620  CAK  CAJ  OAH  115.93  3.000
 620  CAP  CAJ  OAH  124.54  3.000
 620  H8   CAK  CAL  120.16  3.000
 620  H8   CAK  CAJ  119.12  3.000
 620  CAL  CAK  CAJ  120.72  3.000
 620  H9   CAP  CAO  118.94  3.000
 620  H9   CAP  CAJ  121.70  3.000
 620  CAO  CAP  CAJ  119.36  3.000
 620  H10  CAO  CAQ  119.95  3.000
 620  H10  CAO  CAP  118.88  3.000
 620  CAQ  CAO  CAP  121.16  3.000
 620  H11  CAQ  CAL  120.06  3.000
 620  H11  CAQ  CAO  120.40  3.000
 620  CAL  CAQ  CAO  119.53  3.000
 620  CAI  CAL  CAQ  120.17  3.000
 620  CAI  CAL  CAK  120.11  3.000
 620  CAQ  CAL  CAK  119.70  3.000
 620  H13  CAI  H12  107.63  3.000
 620  H13  CAI  NAF  112.22  3.000
 620  H12  CAI  NAF  107.61  3.000
 620  H13  CAI  CAL  110.40  3.000
 620  H12  CAI  CAL  110.23  3.000
 620  NAF  CAI  CAL  108.70  3.000
 620  H14  NAF  NAA  109.14  3.000
 620  H14  NAF  CAI  111.66  3.000
 620  NAA  NAF  CAI  113.26  3.000
 620  CAB  NAA  NAC  108.54  3.000
 620  NAC  NAA  NAF  125.63  3.000
 620  CAB  NAA  NAF  125.82  3.000
 620  NAE  NAC  NAA  106.01  3.000
 620  NAD  NAE  NAC  112.24  3.000
 620  CAB  NAD  NAE  105.71  3.000
 620  NAG  CAB  NAD  128.36  3.000
 620  NAD  CAB  NAA  107.50  3.000
 620  NAG  CAB  NAA  124.08  3.000
 620  H16  NAG  H15  114.53  3.000
 620  H16  NAG  CAB  116.02  3.000
 620  H15  NAG  CAB  116.36  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
 620  CONST_01  CAT  CAV  CAU  CAR    0.00   0.0  0
 620  CONST_02  CAT  CAS  CAN  CAR    0.00   0.0  0
 620  CONST_03  CAS  CAT  CAV  CAU    0.00   0.0  0
 620  CONST_04  CAS  CAN  CAR  CAU    0.00   0.0  0
 620  CONST_05  CAN  CAS  CAT  CAV    0.00   0.0  0
 620  CONST_06  CAN  CAR  CAU  CAV    0.00   0.0  0
 620  CONST_07  CAQ  CAO  CAP  CAJ    0.00   0.0  0
 620  CONST_08  CAQ  CAL  CAK  CAJ    0.00   0.0  0
 620  CONST_09  CAO  CAP  CAJ  CAK    0.00   0.0  0
 620  CONST_10  CAO  CAQ  CAL  CAK    0.00   0.0  0
 620  CONST_11  CAL  CAQ  CAO  CAP    0.00   0.0  0
 620  CONST_12  CAL  CAK  CAJ  CAP    0.00   0.0  0
 620  CONST_13  NAE  NAD  CAB  NAA    0.00   0.0  0
 620  CONST_14  NAD  NAE  NAC  NAA    0.00   0.0  0
 620  CONST_15  NAD  CAB  NAA  NAC    0.00   0.0  0
 620  CONST_16  CAB  NAD  NAE  NAC    0.00   0.0  0
 620  CONST_17  CAB  NAA  NAC  NAE    0.00   0.0  0
 620  CONST_18  CAM  CAN  CAR  CAU  180.00   0.0  0
 620  CONST_19  CAM  CAN  CAS  CAT  180.00   0.0  0
 620  CONST_20  CAO  CAP  CAJ  OAH  180.00   0.0  0
 620  CONST_21  CAL  CAK  CAJ  OAH  180.00   0.0  0
 620  CONST_22  CAI  CAL  CAK  CAJ  180.00   0.0  0
 620  CONST_23  CAI  CAL  CAQ  CAO  180.00   0.0  0
 620  CONST_24  NAD  CAB  NAA  NAF  180.00   0.0  0
 620  CONST_25  NAE  NAC  NAA  NAF  180.00   0.0  0
 620  CONST_26  NAG  CAB  NAA  NAC  180.00   0.0  0
 620  CONST_27  NAG  CAB  NAD  NAE  180.00   0.0  0
 620  CONST_28  H3   CAV  CAU  CAR  180.00   0.0  0
 620  CONST_29  H5   CAS  CAN  CAR  180.00   0.0  0
 620  CONST_30  H4   CAT  CAV  CAU  180.00   0.0  0
 620  CONST_31  H1   CAR  CAU  CAV  180.00   0.0  0
 620  CONST_32  H2   CAU  CAV  CAT  180.00   0.0  0
 620  CONST_33  H10  CAO  CAP  CAJ  180.00   0.0  0
 620  CONST_34  H9   CAP  CAJ  CAK  180.00   0.0  0
 620  CONST_35  H11  CAQ  CAL  CAK  180.00   0.0  0
 620  CONST_36  H8   CAK  CAJ  CAP  180.00   0.0  0
 620  Var_01    OAH  CAM  CAN  CAR   77.37  30.0  2
 620  Var_02    CAP  CAJ  OAH  CAM   -1.47  30.0  2
 620  Var_03    NAF  CAI  CAL  CAK  106.20  30.0  2
 620  Var_04    NAA  NAF  CAI  CAL  174.80  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
 620  plan-1  NAF  0.020
 620  plan-1  NAA  0.020
 620  plan-1  NAC  0.020
 620  plan-1  NAE  0.020
 620  plan-1  NAD  0.020
 620  plan-1  CAB  0.020
 620  plan-1  NAG  0.020
 620  plan-2  CAR  0.020
 620  plan-2  CAU  0.020
 620  plan-2  CAV  0.020
 620  plan-2  CAT  0.020
 620  plan-2  CAS  0.020
 620  plan-2  CAN  0.020
 620  plan-2  CAM  0.020
 620  plan-2  H1   0.020
 620  plan-2  H2   0.020
 620  plan-2  H3   0.020
 620  plan-2  H4   0.020
 620  plan-2  H5   0.020
 620  plan-3  OAH  0.020
 620  plan-3  CAJ  0.020
 620  plan-3  CAK  0.020
 620  plan-3  CAP  0.020
 620  plan-3  CAO  0.020
 620  plan-3  CAQ  0.020
 620  plan-3  CAL  0.020
 620  plan-3  CAI  0.020
 620  plan-3  H8   0.020
 620  plan-3  H9   0.020
 620  plan-3  H10  0.020
 620  plan-3  H11  0.020
 620  plan-4  CAI  0.020
 620  plan-4  NAF  0.020
 620  plan-4  NAA  0.020
 620  plan-4  H14  0.020
 620  plan-5  CAB  0.020
 620  plan-5  NAG  0.020
 620  plan-5  H15  0.020
 620  plan-5  H16  0.020

