# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:18:52 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2
#
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
 F0W  F0W  'ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate'  ligand  46  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F0W
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
 F0W  O2   O  O     0  -0.541   0.7841  -2.8139  -0.4671
 F0W  C4   C  C     0   0.775   0.7533  -1.6770  -0.9259
 F0W  N    N  NH1   0  -0.697   1.8088  -0.8304  -0.7766
 F0W  C3   C  CH2   0  -0.365   2.9537  -1.2528  -0.0179
 F0W  C2   C  C     0   0.569   3.9752  -0.1422   0.0183
 F0W  O1   O  O     0  -0.448   3.7809   0.9745  -0.3929
 F0W  O    O  O2    0  -0.451   5.0962  -0.5517   0.5768
 F0W  C1   C  CH2   0  -0.184   6.1734   0.3942   0.7133
 F0W  C    C  CH3   0  -0.689   7.3153  -0.3072   1.4059
 F0W  N1   N  NT    0  -0.476  -0.3063  -1.2134  -1.6578
 F0W  C12  C  CH2   0  -0.440  -0.3366   0.1008  -2.2495
 F0W  C13  C  CR5   0   0.396  -0.8383   1.1778  -1.3382
 F0W  N6   N  N     0  -0.257  -0.6340   1.2178  -0.0387
 F0W  N5   N  NR5   0  -0.067  -1.2877   2.2958   0.3094
 F0W  C14  C  CH3   0  -0.511  -1.4486   2.7096   1.6849
 F0W  N4   N  N     0  -0.071  -1.8556   2.9056  -0.6871
 F0W  N3   N  N     0  -0.336  -1.5792   2.2160  -1.7480
 F0W  C5   C  CH2   0  -0.414  -1.5799  -1.9251  -1.5930
 F0W  C6   C  CR6   0   0.093  -2.4952  -1.3484  -0.5464
 F0W  C11  C  CR16  0  -0.292  -3.4697  -0.4125  -0.8737
 F0W  C10  C  CR16  0  -0.310  -4.2003   0.2457   0.1025
 F0W  C9   C  CR6   0   0.302  -3.9792  -0.0224   1.4568
 F0W  N2   N  NH2   0  -0.864  -4.6351   0.6884   2.4406
 F0W  C8   C  CR16  0  -0.314  -3.0254  -0.9928   1.7890
 F0W  C7   C  CR16  0  -0.277  -2.3003  -1.6352   0.8024
 F0W  H1   H  HNH1  0   0.394   1.6775   0.1662  -0.8373
 F0W  H2   H  HCH2  0   0.279   2.7029  -1.5142   1.0171
 F0W  H3   H  HCH2  0   0.285   3.4112  -2.1402  -0.4601
 F0W  H4   H  HCH2  0   0.241   6.4721   0.7476  -0.2751
 F0W  H5   H  HCH2  0   0.241   5.8323   1.2547   1.2915
 F0W  H6   H  HCH3  0   0.238   7.0355  -0.6411   2.4048
 F0W  H7   H  HCH3  0   0.238   7.6634  -1.1672   0.8342
 F0W  H8   H  HCH3  0   0.242   8.1494   0.3864   1.5068
 F0W  H9   H  HCH2  0   0.297   0.6484   0.3607  -2.6446
 F0W  H10  H  HCH2  0   0.300  -0.9929   0.0731  -3.1210
 F0W  H11  H  HCH3  0   0.278  -0.4932   2.6355   2.1947
 F0W  H12  H  HCH3  0   0.277  -1.7912   3.7389   1.6947
 F0W  H13  H  HCH3  0   0.282  -2.1828   2.0737   2.1758
 F0W  H14  H  HCH2  0   0.263  -2.0449  -1.8663  -2.5801
 F0W  H15  H  HCH2  0   0.273  -1.3742  -2.9756  -1.4009
 F0W  H16  H  HCR6  0   0.247  -3.6542  -0.1717  -1.9150
 F0W  H17  H  HCR6  0   0.250  -4.9443   0.9799  -0.1843
 F0W  H18  H  HNH2  0   0.376  -5.5091   1.1093   2.1684
 F0W  H19  H  HNH2  0   0.376  -4.7051   0.2316   3.3358
 F0W  H20  H  HCR6  0   0.251  -2.8480  -1.2329   2.8312
 F0W  H21  H  HCR6  0   0.242  -1.5513  -2.3632   1.0913

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
 F0W  N2   C9   single    1.380  0.020  1.380
 F0W  N3   N4   aromatic  1.295  0.020  1.295
 F0W  N3   C13  aromatic  1.340  0.020  1.340
 F0W  N4   N5   aromatic  1.299  0.020  1.299
 F0W  C9   C10  aromatic  1.398  0.020  1.398
 F0W  C9   C8   aromatic  1.401  0.020  1.401
 F0W  C10  C11  aromatic  1.386  0.020  1.386
 F0W  C8   C7   aromatic  1.383  0.020  1.383
 F0W  C12  C13  single    1.497  0.020  1.497
 F0W  C12  N1   single    1.442  0.020  1.442
 F0W  C13  N6   aromatic  1.316  0.020  1.316
 F0W  C11  C6   aromatic  1.390  0.020  1.390
 F0W  N5   N6   aromatic  1.308  0.020  1.308
 F0W  N5   C14  single    1.445  0.020  1.445
 F0W  C7   C6   aromatic  1.393  0.020  1.393
 F0W  C6   C5   single    1.505  0.020  1.505
 F0W  N1   C5   single    1.460  0.020  1.460
 F0W  N1   C4   single    1.369  0.020  1.369
 F0W  O2   C4   double    1.226  0.020  1.226
 F0W  C4   N    single    1.361  0.020  1.361
 F0W  O1   C2   double    1.206  0.020  1.206
 F0W  C1   C    single    1.509  0.020  1.509
 F0W  C1   O    single    1.440  0.020  1.440
 F0W  N    C3   single    1.437  0.020  1.437
 F0W  C2   O    single    1.318  0.020  1.318
 F0W  C2   C3   single    1.509  0.020  1.509
 F0W  N    H1   single    0.890  0.020  1.040
 F0W  C3   H2   single    0.970  0.020  1.090
 F0W  C3   H3   single    0.970  0.020  1.090
 F0W  C1   H4   single    0.970  0.020  1.090
 F0W  C1   H5   single    0.970  0.020  1.090
 F0W  C    H6   single    0.970  0.020  1.090
 F0W  C    H7   single    0.970  0.020  1.090
 F0W  C    H8   single    0.970  0.020  1.090
 F0W  C12  H9   single    0.970  0.020  1.090
 F0W  C12  H10  single    0.970  0.020  1.090
 F0W  C14  H11  single    0.970  0.020  1.090
 F0W  C14  H12  single    0.970  0.020  1.090
 F0W  C14  H13  single    0.970  0.020  1.090
 F0W  C5   H14  single    0.970  0.020  1.090
 F0W  C5   H15  single    0.970  0.020  1.090
 F0W  C11  H16  single    0.930  0.020  1.080
 F0W  C10  H17  single    0.930  0.020  1.080
 F0W  N2   H18  single    0.890  0.020  1.040
 F0W  N2   H19  single    0.890  0.020  1.040
 F0W  C8   H20  single    0.930  0.020  1.080
 F0W  C7   H21  single    0.930  0.020  1.080

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
 F0W  N1   C4   N    116.63  3.000
 F0W  N    C4   O2   121.07  3.000
 F0W  N1   C4   O2   122.24  3.000
 F0W  H1   N    C3   115.25  3.000
 F0W  H1   N    C4   120.52  3.000
 F0W  C3   N    C4   119.52  3.000
 F0W  H3   C3   H2   106.52  3.000
 F0W  H3   C3   C2   108.91  3.000
 F0W  H2   C3   C2   107.91  3.000
 F0W  H3   C3   N    111.03  3.000
 F0W  H2   C3   N    112.72  3.000
 F0W  C2   C3   N    109.61  3.000
 F0W  O    C2   O1   124.71  3.000
 F0W  O    C2   C3   110.93  3.000
 F0W  O1   C2   C3   124.35  3.000
 F0W  C1   O    C2   118.19  3.000
 F0W  H5   C1   H4   108.06  3.000
 F0W  H5   C1   C    111.09  3.000
 F0W  H4   C1   C    111.05  3.000
 F0W  H5   C1   O    109.54  3.000
 F0W  H4   C1   O    109.37  3.000
 F0W  C    C1   O    107.72  3.000
 F0W  H8   C    H7   107.85  3.000
 F0W  H8   C    H6   107.86  3.000
 F0W  H7   C    H6   108.73  3.000
 F0W  H8   C    C1   109.03  3.000
 F0W  H7   C    C1   111.58  3.000
 F0W  H6   C    C1   111.65  3.000
 F0W  C5   N1   C12  116.37  3.000
 F0W  C5   N1   C4   119.10  3.000
 F0W  C12  N1   C4   122.99  3.000
 F0W  H10  C12  H9   105.04  3.000
 F0W  H10  C12  C13  107.62  3.000
 F0W  H9   C12  C13  110.55  3.000
 F0W  H10  C12  N1   108.50  3.000
 F0W  H9   C12  N1   110.27  3.000
 F0W  C13  C12  N1   114.39  3.000
 F0W  N3   C13  N6   111.37  3.000
 F0W  N6   C13  C12  124.80  3.000
 F0W  N3   C13  C12  123.82  3.000
 F0W  N5   N6   C13  102.14  3.000
 F0W  N4   N5   C14  123.16  3.000
 F0W  C14  N5   N6   123.02  3.000
 F0W  N4   N5   N6   113.65  3.000
 F0W  H13  C14  H12  109.71  3.000
 F0W  H13  C14  H11  110.00  3.000
 F0W  H12  C14  H11  109.79  3.000
 F0W  H13  C14  N5   109.69  3.000
 F0W  H12  C14  N5   108.39  3.000
 F0W  H11  C14  N5   109.24  3.000
 F0W  N3   N4   N5   106.57  3.000
 F0W  N4   N3   C13  106.27  3.000
 F0W  H15  C5   H14  106.98  3.000
 F0W  H15  C5   C6   111.24  3.000
 F0W  H14  C5   C6   110.41  3.000
 F0W  H15  C5   N1   108.28  3.000
 F0W  H14  C5   N1   107.75  3.000
 F0W  C6   C5   N1   111.99  3.000
 F0W  C7   C6   C11  117.70  3.000
 F0W  C7   C6   C5   120.63  3.000
 F0W  C11  C6   C5   121.36  3.000
 F0W  H16  C11  C10  118.77  3.000
 F0W  H16  C11  C6   119.65  3.000
 F0W  C10  C11  C6   121.57  3.000
 F0W  H17  C10  C9   119.65  3.000
 F0W  H17  C10  C11  119.82  3.000
 F0W  C9   C10  C11  120.53  3.000
 F0W  C8   C9   N2   120.77  3.000
 F0W  C8   C9   C10  118.05  3.000
 F0W  N2   C9   C10  121.11  3.000
 F0W  H19  N2   H18  111.67  3.000
 F0W  H19  N2   C9   115.66  3.000
 F0W  H18  N2   C9   115.78  3.000
 F0W  H20  C8   C7   119.82  3.000
 F0W  H20  C8   C9   119.53  3.000
 F0W  C7   C8   C9   120.65  3.000
 F0W  H21  C7   C8   118.97  3.000
 F0W  H21  C7   C6   119.56  3.000
 F0W  C8   C7   C6   121.47  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
 F0W  CONST_01  N5   N4   N3   C13     0.00   0.0  0
 F0W  CONST_02  N4   N5   N6   C13     0.00   0.0  0
 F0W  CONST_03  N4   N3   C13  N6      0.00   0.0  0
 F0W  CONST_04  N3   N4   N5   N6      0.00   0.0  0
 F0W  CONST_05  N3   C13  N6   N5      0.00   0.0  0
 F0W  CONST_06  C9   C10  C11  C6      0.00   0.0  0
 F0W  CONST_07  C9   C8   C7   C6      0.00   0.0  0
 F0W  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 F0W  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 F0W  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 F0W  CONST_11  C7   C6   C11  C10     0.00   0.0  0
 F0W  CONST_12  N4   N3   C13  C12   180.00   0.0  0
 F0W  CONST_13  N5   N6   C13  C12   180.00   0.0  0
 F0W  CONST_14  C14  N5   N6   C13   180.00   0.0  0
 F0W  CONST_15  N3   N4   N5   C14   180.00   0.0  0
 F0W  CONST_16  C10  C11  C6   C5    180.00   0.0  0
 F0W  CONST_17  C8   C7   C6   C5    180.00   0.0  0
 F0W  CONST_18  N2   C9   C10  C11   180.00   0.0  0
 F0W  CONST_19  C7   C8   C9   N2    180.00   0.0  0
 F0W  CONST_20  H17  C10  C11  C6    180.00   0.0  0
 F0W  CONST_21  H20  C8   C7   C6    180.00   0.0  0
 F0W  CONST_22  H21  C7   C6   C11   180.00   0.0  0
 F0W  CONST_23  H16  C11  C10  C9    180.00   0.0  0
 F0W  CONST_26  C12  N1   C4   O2    180.00   0.0  0
 F0W  CONST_28  C3   N    C4   O2      0.00   0.0  0
 F0W  CONST_29  C12  N1   C4   N       0.00   0.0  0
 F0W  CONST_30  C5   N1   C4   N     180.00   0.0  0
 F0W  CONST_31  N1   C4   N    C3    180.00   0.0  0
 F0W  Var_01    N3   C13  C12  N1   -144.22  30.0  2
 F0W  Var_02    C11  C6   C5   N1     95.65  30.0  3
 F0W  Var_03    H11  C14  N5   N6     45.92  30.0  2
 F0W  Var_04    C13  C12  N1   C4    -86.46  30.0  2
 F0W  Var_05    C6   C5   N1   C4     93.30  30.0  3
 F0W  Var_06    C2   C3   N    C4   -179.28  30.0  3
 F0W  Var_07    O1   C2   C3   N       8.08  30.0  2
 F0W  Var_08    C    C1   O    C2    178.61  30.0  1
 F0W  Var_09    H6   C    C1   O     -61.78  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
 F0W  plan-1  C12  0.020
 F0W  plan-1  C13  0.020
 F0W  plan-1  N6   0.020
 F0W  plan-1  N5   0.020
 F0W  plan-1  C14  0.020
 F0W  plan-1  N4   0.020
 F0W  plan-1  N3   0.020
 F0W  plan-2  C5   0.020
 F0W  plan-2  C6   0.020
 F0W  plan-2  C11  0.020
 F0W  plan-2  C10  0.020
 F0W  plan-2  C9   0.020
 F0W  plan-2  N2   0.020
 F0W  plan-2  C8   0.020
 F0W  plan-2  C7   0.020
 F0W  plan-2  H16  0.020
 F0W  plan-2  H17  0.020
 F0W  plan-2  H20  0.020
 F0W  plan-2  H21  0.020
 F0W  plan-3  O2   0.020
 F0W  plan-3  C4   0.020
 F0W  plan-3  N    0.020
 F0W  plan-3  C3   0.020
 F0W  plan-3  N1   0.020
 F0W  plan-3  C12  0.020
 F0W  plan-3  C5   0.020
 F0W  plan-3  H1   0.020
 F0W  plan-4  C9   0.020
 F0W  plan-4  N2   0.020
 F0W  plan-4  H18  0.020
 F0W  plan-4  H19  0.020
 F0W  plan-5  C3   0.020
 F0W  plan-5  C2   0.020
 F0W  plan-5  O1   0.020
 F0W  plan-5  O    0.020

