# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:30:39 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CNC(=O)N(Cc1[nH]nnn1)Cc2ccc(N)cc2
#
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
 F1Q  F1Q  'ethyl 2-[[(4-aminophenyl)methyl-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)carbamoyl]amino]ethanoate'  ligand  43  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F1Q
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
 F1Q  N1   N  NT    0  -0.480  -0.3654   0.6686   1.9944
 F1Q  C5   C  CH2   0  -0.395  -1.4104   1.6240   1.6417
 F1Q  C4   C  C     0   0.753   0.9376   0.9536   1.6958
 F1Q  N3   N  NR15  0  -0.511  -0.0116  -1.7003   0.1088
 F1Q  C2   C  C     0   0.622   3.3097   0.0357   0.0625
 F1Q  C10  C  CR16  0  -0.313  -4.2231   0.3365  -0.5665
 F1Q  C13  C  CR5   0   0.518  -0.9151  -1.5602   1.0812
 F1Q  C12  C  CH2   0  -0.440  -0.8166  -0.6735   2.2833
 F1Q  C11  C  CR16  0  -0.281  -3.5131   0.7938   0.5319
 F1Q  O2   O  O     0  -0.524   1.2850   1.9982   1.1591
 F1Q  N    N  NH1   0  -0.694   1.8571  -0.0026   2.0047
 F1Q  C3   C  CH2   0  -0.412   3.2081   0.1645   1.5687
 F1Q  O1   O  O     0  -0.463   2.4629  -0.4831  -0.6312
 F1Q  O    O  O2    0  -0.441   4.4377   0.5209  -0.3958
 F1Q  C1   C  CH2   0  -0.186   4.7112   0.4153  -1.8084
 F1Q  C    C  CH3   0  -0.689   6.0298   1.0975  -2.0729
 F1Q  N6   N  N     0  -0.338  -1.9128  -2.3649   0.8058
 F1Q  N5   N  N     0  -0.148  -1.5983  -2.9742  -0.3363
 F1Q  N4   N  N     0  -0.082  -0.4652  -2.5803  -0.7665
 F1Q  C6   C  CR6   0   0.061  -2.1901   1.2031   0.4252
 F1Q  C9   C  CR6   0   0.296  -3.6169   0.2622  -1.8235
 F1Q  N2   N  NH2   0  -0.860  -4.3244  -0.1534  -2.9321
 F1Q  C8   C  CR16  0  -0.303  -2.2832   0.6786  -1.9363
 F1Q  C7   C  CR16  0  -0.282  -1.5914   1.1407  -0.8327
 F1Q  H1   H  HCH2  0   0.266  -2.0863   1.7143   2.4958
 F1Q  H2   H  HCH2  0   0.276  -0.9441   2.5961   1.4996
 F1Q  H4   H  HCR6  0   0.251  -5.2535   0.0222  -0.4473
 F1Q  H5   H  HCH2  0   0.304  -0.2005  -1.1503   3.0480
 F1Q  H6   H  HCH2  0   0.316  -1.8107  -0.6173   2.7258
 F1Q  H7   H  HCR6  0   0.244  -4.0034   0.8192   1.4989
 F1Q  H8   H  HNH1  0   0.417   1.6532  -0.7799   2.6076
 F1Q  H9   H  HCH2  0   0.316   3.8114  -0.6304   2.0113
 F1Q  H10  H  HCH2  0   0.283   3.6465   1.1102   1.8916
 F1Q  H11  H  HCH2  0   0.244   4.7494  -0.6387  -2.0883
 F1Q  H12  H  HCH2  0   0.244   3.9038   0.8884  -2.3690
 F1Q  H13  H  HCH3  0   0.243   6.2570   1.0246  -3.1360
 F1Q  H14  H  HCH3  0   0.239   5.9945   2.1547  -1.8111
 F1Q  H15  H  HCH3  0   0.239   6.8448   0.6269  -1.5236
 F1Q  H16  H  HNH2  0   0.377  -3.7710  -0.5267  -3.6866
 F1Q  H17  H  HNH2  0   0.377  -5.1267  -0.7326  -2.7421
 F1Q  H18  H  HCR6  0   0.251  -1.7894   0.6389  -2.9004
 F1Q  H19  H  HCR6  0   0.244  -0.5594   1.4488  -0.9570
 F1Q  H3   H  HNR5  0   0.457   0.8972  -1.2462  -0.0458

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
 F1Q  N2   C9   single    1.379  0.020  1.379
 F1Q  N3   N4   aromatic  1.321  0.020  1.321
 F1Q  N3   C13  aromatic  1.335  0.020  1.335
 F1Q  C9   C8   aromatic  1.402  0.020  1.402
 F1Q  C9   C10  aromatic  1.397  0.020  1.397
 F1Q  N4   N5   aromatic  1.274  0.020  1.274
 F1Q  C8   C7   aromatic  1.382  0.020  1.382
 F1Q  C10  C11  aromatic  1.386  0.020  1.386
 F1Q  C12  C13  single    1.497  0.020  1.497
 F1Q  C12  N1   single    1.445  0.020  1.445
 F1Q  C13  N6   aromatic  1.311  0.020  1.311
 F1Q  C7   C6   aromatic  1.394  0.020  1.394
 F1Q  C11  C6   aromatic  1.389  0.020  1.389
 F1Q  C6   C5   single    1.505  0.020  1.505
 F1Q  N5   N6   aromatic  1.332  0.020  1.332
 F1Q  N1   C5   single    1.459  0.020  1.459
 F1Q  N1   C4   single    1.367  0.020  1.367
 F1Q  O2   C4   double    1.225  0.020  1.225
 F1Q  C4   N    single    1.362  0.020  1.362
 F1Q  O1   C2   double    1.211  0.020  1.211
 F1Q  C1   C    single    1.508  0.020  1.508
 F1Q  C1   O    single    1.443  0.020  1.443
 F1Q  N    C3   single    1.429  0.020  1.429
 F1Q  C2   O    single    1.311  0.020  1.311
 F1Q  C2   C3   single    1.515  0.020  1.515
 F1Q  C5   H1   single    0.970  0.020  1.090
 F1Q  C5   H2   single    0.970  0.020  1.090
 F1Q  N3   H3   single    0.860  0.020  1.020
 F1Q  C10  H4   single    0.930  0.020  1.080
 F1Q  C12  H5   single    0.970  0.020  1.090
 F1Q  C12  H6   single    0.970  0.020  1.090
 F1Q  C11  H7   single    0.930  0.020  1.080
 F1Q  N    H8   single    0.860  0.020  1.020
 F1Q  C3   H9   single    0.970  0.020  1.090
 F1Q  C3   H10  single    0.970  0.020  1.090
 F1Q  C1   H11  single    0.970  0.020  1.090
 F1Q  C1   H12  single    0.970  0.020  1.090
 F1Q  C    H13  single    0.970  0.020  1.090
 F1Q  C    H14  single    0.970  0.020  1.090
 F1Q  C    H15  single    0.970  0.020  1.090
 F1Q  N2   H16  single    0.890  0.020  1.040
 F1Q  N2   H17  single    0.890  0.020  1.040
 F1Q  C8   H18  single    0.930  0.020  1.080
 F1Q  C7   H19  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
 F1Q  C12  N1   C4   122.34  3.000
 F1Q  C4   N1   C5   119.56  3.000
 F1Q  C12  N1   C5   115.65  3.000
 F1Q  H2   C5   H1   107.06  3.000
 F1Q  H2   C5   C6   111.50  3.000
 F1Q  H1   C5   C6   109.53  3.000
 F1Q  H2   C5   N1   108.05  3.000
 F1Q  H1   C5   N1   107.94  3.000
 F1Q  C6   C5   N1   112.54  3.000
 F1Q  N    C4   O2   120.44  3.000
 F1Q  N    C4   N1   116.59  3.000
 F1Q  O2   C4   N1   122.96  3.000
 F1Q  H3   N3   N4   119.88  3.000
 F1Q  H3   N3   C13  131.44  3.000
 F1Q  N4   N3   C13  108.67  3.000
 F1Q  O    C2   O1   124.05  3.000
 F1Q  O    C2   C3   111.95  3.000
 F1Q  O1   C2   C3   123.98  3.000
 F1Q  H4   C10  C9   119.72  3.000
 F1Q  H4   C10  C11  119.72  3.000
 F1Q  C9   C10  C11  120.56  3.000
 F1Q  N6   C13  C12  125.61  3.000
 F1Q  N6   C13  N3   107.32  3.000
 F1Q  C12  C13  N3   127.06  3.000
 F1Q  H6   C12  H5   104.65  3.000
 F1Q  H6   C12  C13  107.25  3.000
 F1Q  H5   C12  C13  109.94  3.000
 F1Q  H6   C12  N1   108.55  3.000
 F1Q  H5   C12  N1   111.69  3.000
 F1Q  C13  C12  N1   114.21  3.000
 F1Q  H7   C11  C6   119.49  3.000
 F1Q  H7   C11  C10  118.88  3.000
 F1Q  C6   C11  C10  121.63  3.000
 F1Q  H8   N    C3   117.73  3.000
 F1Q  H8   N    C4   122.84  3.000
 F1Q  C3   N    C4   119.13  3.000
 F1Q  H10  C3   H9   106.80  3.000
 F1Q  H10  C3   N    113.00  3.000
 F1Q  H9   C3   N    108.27  3.000
 F1Q  H10  C3   C2   109.93  3.000
 F1Q  H9   C3   C2   107.71  3.000
 F1Q  N    C3   C2   110.90  3.000
 F1Q  C1   O    C2   118.58  3.000
 F1Q  H12  C1   H11  108.24  3.000
 F1Q  H12  C1   C    111.15  3.000
 F1Q  H11  C1   C    111.19  3.000
 F1Q  H12  C1   O    109.34  3.000
 F1Q  H11  C1   O    109.18  3.000
 F1Q  C    C1   O    107.72  3.000
 F1Q  H15  C    H14  108.79  3.000
 F1Q  H15  C    H13  107.88  3.000
 F1Q  H14  C    H13  107.82  3.000
 F1Q  H15  C    C1   111.73  3.000
 F1Q  H14  C    C1   111.62  3.000
 F1Q  H13  C    C1   108.86  3.000
 F1Q  N5   N6   C13  106.33  3.000
 F1Q  N4   N5   N6   110.97  3.000
 F1Q  N5   N4   N3   106.70  3.000
 F1Q  C7   C6   C11  117.71  3.000
 F1Q  C11  C6   C5   120.92  3.000
 F1Q  C7   C6   C5   121.28  3.000
 F1Q  C8   C9   N2   120.86  3.000
 F1Q  C8   C9   C10  117.99  3.000
 F1Q  N2   C9   C10  121.10  3.000
 F1Q  H17  N2   H16  111.44  3.000
 F1Q  H17  N2   C9   115.47  3.000
 F1Q  H16  N2   C9   115.59  3.000
 F1Q  H18  C8   C7   119.63  3.000
 F1Q  H18  C8   C9   119.61  3.000
 F1Q  C7   C8   C9   120.75  3.000
 F1Q  H19  C7   C8   118.68  3.000
 F1Q  H19  C7   C6   119.96  3.000
 F1Q  C8   C7   C6   121.36  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
 F1Q  CONST_01  N6   N5   N4   N3     0.00   0.0  0
 F1Q  CONST_02  N5   N6   C13  N3     0.00   0.0  0
 F1Q  CONST_03  C7   C8   C9   C10    0.00   0.0  0
 F1Q  CONST_04  C7   C6   C11  C10    0.00   0.0  0
 F1Q  CONST_05  N5   N4   N3   C13    0.00   0.0  0
 F1Q  CONST_06  N4   N5   N6   C13    0.00   0.0  0
 F1Q  CONST_07  C8   C9   C10  C11    0.00   0.0  0
 F1Q  CONST_08  C8   C7   C6   C11    0.00   0.0  0
 F1Q  CONST_09  N4   N3   C13  N6     0.00   0.0  0
 F1Q  CONST_10  C9   C8   C7   C6     0.00   0.0  0
 F1Q  CONST_11  C9   C10  C11  C6     0.00   0.0  0
 F1Q  CONST_12  C8   C7   C6   C5   180.00   0.0  0
 F1Q  CONST_13  C10  C11  C6   C5   180.00   0.0  0
 F1Q  CONST_14  N4   N3   C13  C12  180.00   0.0  0
 F1Q  CONST_15  N5   N6   C13  C12  180.00   0.0  0
 F1Q  CONST_16  N2   C9   C10  C11  180.00   0.0  0
 F1Q  CONST_17  C7   C8   C9   N2   180.00   0.0  0
 F1Q  CONST_18  H18  C8   C9   C10  180.00   0.0  0
 F1Q  CONST_19  H19  C7   C6   C11  180.00   0.0  0
 F1Q  CONST_20  H3   N3   C13  N6   180.00   0.0  0
 F1Q  CONST_21  H4   C10  C11  C6   180.00   0.0  0
 F1Q  CONST_22  H7   C11  C10  C9   180.00   0.0  0
 F1Q  CONST_25  O2   C4   N1   C5     0.00   0.0  0
 F1Q  CONST_27  C3   N    C4   O2     0.00   0.0  0
 F1Q  CONST_28  C3   N    C4   N1   180.00   0.0  0
 F1Q  CONST_29  N    C4   N1   C5   180.00   0.0  0
 F1Q  CONST_31  H8   N    C4   O2   180.00   0.0  0
 F1Q  Var_01    N3   C13  C12  N1    45.89  30.0  2
 F1Q  Var_02    C7   C6   C5   N1   -66.27  30.0  2
 F1Q  Var_03    C13  C12  N1   C5    87.84  30.0  3
 F1Q  Var_04    C6   C5   N1   C4   103.42  30.0  3
 F1Q  Var_05    C2   C3   N    C4   -68.87  30.0  3
 F1Q  Var_06    C    C1   O    C2   177.58  30.0  1
 F1Q  Var_07    O1   C2   C3   N    -18.34  30.0  1
 F1Q  Var_08    H13  C    C1   O    179.75  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
 F1Q  plan-1  N3   0.020
 F1Q  plan-1  C13  0.020
 F1Q  plan-1  C12  0.020
 F1Q  plan-1  N6   0.020
 F1Q  plan-1  N5   0.020
 F1Q  plan-1  N4   0.020
 F1Q  plan-1  H3   0.020
 F1Q  plan-2  C5   0.020
 F1Q  plan-2  C10  0.020
 F1Q  plan-2  C11  0.020
 F1Q  plan-2  C6   0.020
 F1Q  plan-2  C9   0.020
 F1Q  plan-2  N2   0.020
 F1Q  plan-2  C8   0.020
 F1Q  plan-2  C7   0.020
 F1Q  plan-2  H4   0.020
 F1Q  plan-2  H7   0.020
 F1Q  plan-2  H18  0.020
 F1Q  plan-2  H19  0.020
 F1Q  plan-3  N1   0.020
 F1Q  plan-3  C5   0.020
 F1Q  plan-3  C4   0.020
 F1Q  plan-3  C12  0.020
 F1Q  plan-3  O2   0.020
 F1Q  plan-3  N    0.020
 F1Q  plan-3  C3   0.020
 F1Q  plan-3  H8   0.020
 F1Q  plan-4  C9   0.020
 F1Q  plan-4  N2   0.020
 F1Q  plan-4  H16  0.020
 F1Q  plan-4  H17  0.020
 F1Q  plan-5  C2   0.020
 F1Q  plan-5  C3   0.020
 F1Q  plan-5  O1   0.020
 F1Q  plan-5  O    0.020

