# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 22:22:14 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Cn2nnc(n2)c3ccnc(c3)C(=O)NCc4cccc(F)c4)cc1
#
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
 3EJ  3EJ  '4-[(5-{2-[(3-fluorobenzyl)carbamoyl]pyridin-4-yl}-2H-tetrazol-2-yl)methyl]benzoic acid'  ligand  49  32  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3EJ
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
 3EJ  C1    C  CR16  0  -0.241  -6.5542   0.6955   1.5218
 3EJ  C2    C  CR6   0  -0.087  -6.9256   1.2523   0.3015
 3EJ  C3    C  CR16  0  -0.245  -6.6124   0.5833  -0.8816
 3EJ  C4    C  CR16  0  -0.262  -5.9367  -0.6239  -0.8373
 3EJ  C5    C  CR6   0   0.120  -5.5641  -1.1790   0.3829
 3EJ  C6    C  CR16  0  -0.275  -5.8764  -0.5115   1.5605
 3EJ  C7    C  C     0   0.536  -7.6469   2.5504   0.3115
 3EJ  O8    O  O     0  -0.435  -7.9069   3.1634   1.3188
 3EJ  O9    O  OH1   0  -0.592  -7.9767   2.9682  -0.9013
 3EJ  C10   C  CH2   0  -0.397  -4.8114  -2.4797   0.4245
 3EJ  N11   N  NR5   0  -0.092  -3.4348  -2.2917  -0.0034
 3EJ  N12   N  N     0  -0.046  -2.9623  -2.7724  -1.1188
 3EJ  N13   N  N     0  -0.328  -1.7340  -2.3853  -1.1945
 3EJ  C14   C  CR5   0   0.380  -1.4986  -1.6578  -0.0904
 3EJ  N15   N  N     0  -0.251  -2.5711  -1.5886   0.6742
 3EJ  C16   C  CR6   0   0.161  -0.2248  -1.0218   0.2245
 3EJ  C17   C  CR16  0  -0.337   0.8704  -1.1749  -0.6189
 3EJ  C18   C  CR6   0   0.134   2.0555  -0.5429  -0.2794
 3EJ  N19   N  N     0  -0.433   2.1978   0.2010   0.8113
 3EJ  C20   C  CR16  0  -0.046   1.1551   0.3425   1.6143
 3EJ  C21   C  CR16  0  -0.352  -0.0758  -0.2454   1.3675
 3EJ  C22   C  C     0   0.556   3.2518  -0.6866  -1.1798
 3EJ  N23   N  NH1   0  -0.646   4.3342  -0.0190  -0.7760
 3EJ  C24   C  CH2   0  -0.316   5.5677  -0.0055  -1.5361
 3EJ  C25   C  CR6   0   0.065   6.6469   0.6801  -0.7458
 3EJ  O26   O  O     0  -0.485   3.2050  -1.3670  -2.1953
 3EJ  C27   C  CR16  0  -0.303   6.9979   1.9980  -1.0158
 3EJ  C28   C  CR16  0  -0.226   7.9793   2.6310  -0.2637
 3EJ  C29   C  CR16  0  -0.416   8.6194   1.9610   0.7684
 3EJ  C30   C  CR6   0   0.542   8.2524   0.6528   1.0227
 3EJ  C31   C  CR16  0  -0.439   7.2824  -0.0006   0.2901
 3EJ  F32   F  F     0  -0.315   8.8628  -0.0081   2.0197
 3EJ  H1    H  HCR6  0   0.271  -6.7906   1.2047   2.4460
 3EJ  H3    H  HCR6  0   0.274  -6.8908   0.9926  -1.8424
 3EJ  H4    H  HCR6  0   0.269  -5.7035  -1.1355  -1.7633
 3EJ  H6    H  HCR6  0   0.271  -5.5921  -0.9360   2.5149
 3EJ  HO9   H  HOH1  0   0.490  -8.4433   3.8157  -0.8462
 3EJ  H10   H  HCH2  0   0.314  -4.7925  -2.8973   1.4297
 3EJ  H10A  H  HCH2  0   0.315  -5.2441  -3.2200  -0.2453
 3EJ  H17   H  HCR6  0   0.278   0.8074  -1.7697  -1.5192
 3EJ  H20   H  HCR6  0   0.280   1.2982   0.9529   2.4975
 3EJ  H21   H  HCR6  0   0.283  -0.8939  -0.0910   2.0570
 3EJ  HN23  H  HNH1  0   0.410   4.2547   0.5448   0.0577
 3EJ  H24   H  HCH2  0   0.263   5.8637  -1.0310  -1.7668
 3EJ  H24A  H  HCH2  0   0.262   5.4190   0.5064  -2.4904
 3EJ  H27   H  HCR6  0   0.261   6.5050   2.5339  -1.8172
 3EJ  H28   H  HCR6  0   0.271   8.2494   3.6556  -0.4808
 3EJ  H29   H  HCR6  0   0.282   9.3859   2.4429   1.3606
 3EJ  H31   H  HCR6  0   0.279   7.0274  -1.0285   0.5185

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
 3EJ  C6   C1    aromatic  1.385  0.020  1.385
 3EJ  C1   C2    aromatic  1.392  0.020  1.392
 3EJ  C1   H1    single    0.930  0.020  1.080
 3EJ  C3   C2    aromatic  1.395  0.020  1.395
 3EJ  C2   C7    single    1.485  0.020  1.485
 3EJ  C4   C3    aromatic  1.384  0.020  1.384
 3EJ  C3   H3    single    0.930  0.020  1.080
 3EJ  C5   C4    aromatic  1.391  0.020  1.391
 3EJ  C4   H4    single    0.930  0.020  1.080
 3EJ  C10  C5    single    1.503  0.020  1.503
 3EJ  C5   C6    aromatic  1.389  0.020  1.389
 3EJ  C6   H6    single    0.930  0.020  1.080
 3EJ  C7   O8    double    1.207  0.020  1.207
 3EJ  C7   O9    single    1.324  0.020  1.324
 3EJ  O9   HO9   single    0.850  0.020  0.980
 3EJ  N11  C10   single    1.454  0.020  1.454
 3EJ  C10  H10   single    0.970  0.020  1.090
 3EJ  C10  H10A  single    0.970  0.020  1.090
 3EJ  N12  N11   aromatic  1.303  0.020  1.303
 3EJ  N11  N15   aromatic  1.304  0.020  1.304
 3EJ  N12  N13   aromatic  1.290  0.020  1.290
 3EJ  N13  C14   aromatic  1.343  0.020  1.343
 3EJ  C14  N15   aromatic  1.319  0.020  1.319
 3EJ  C14  C16   single    1.458  0.020  1.458
 3EJ  C16  C17   aromatic  1.391  0.020  1.391
 3EJ  C16  C21   aromatic  1.390  0.020  1.390
 3EJ  C17  C18   aromatic  1.385  0.020  1.385
 3EJ  C17  H17   single    0.930  0.020  1.080
 3EJ  C18  C22   single    1.504  0.020  1.504
 3EJ  C18  N19   aromatic  1.328  0.020  1.328
 3EJ  C20  N19   aromatic  1.324  0.020  1.324
 3EJ  C21  C20   aromatic  1.386  0.020  1.386
 3EJ  C20  H20   single    0.930  0.020  1.080
 3EJ  C21  H21   single    0.930  0.020  1.080
 3EJ  O26  C22   double    1.223  0.020  1.223
 3EJ  C22  N23   single    1.334  0.020  1.334
 3EJ  N23  C24   single    1.449  0.020  1.449
 3EJ  N23  HN23  single    0.860  0.020  1.020
 3EJ  C24  C25   single    1.503  0.020  1.503
 3EJ  C24  H24   single    0.970  0.020  1.090
 3EJ  C24  H24A  single    0.970  0.020  1.090
 3EJ  C25  C31   aromatic  1.393  0.020  1.393
 3EJ  C25  C27   aromatic  1.390  0.020  1.390
 3EJ  C27  C28   aromatic  1.389  0.020  1.389
 3EJ  C27  H27   single    0.930  0.020  1.080
 3EJ  C28  C29   aromatic  1.387  0.020  1.387
 3EJ  C28  H28   single    0.930  0.020  1.080
 3EJ  C30  C29   aromatic  1.382  0.020  1.382
 3EJ  C29  H29   single    0.930  0.020  1.080
 3EJ  C31  C30   aromatic  1.380  0.020  1.380
 3EJ  C30  F32   single    1.343  0.020  1.343
 3EJ  C31  H31   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
 3EJ  H1    C1   C6   119.57  3.000
 3EJ  H1    C1   C2   120.18  3.000
 3EJ  C6    C1   C2   120.25  3.000
 3EJ  C7    C2   C3   122.28  3.000
 3EJ  C7    C2   C1   118.26  3.000
 3EJ  C3    C2   C1   119.47  3.000
 3EJ  H3    C3   C4   118.98  3.000
 3EJ  H3    C3   C2   120.97  3.000
 3EJ  C4    C3   C2   120.05  3.000
 3EJ  H4    C4   C5   120.23  3.000
 3EJ  H4    C4   C3   119.32  3.000
 3EJ  C5    C4   C3   120.45  3.000
 3EJ  C10   C5   C6   120.32  3.000
 3EJ  C6    C5   C4   119.44  3.000
 3EJ  C10   C5   C4   120.24  3.000
 3EJ  H6    C6   C5   120.00  3.000
 3EJ  H6    C6   C1   119.66  3.000
 3EJ  C5    C6   C1   120.34  3.000
 3EJ  O9    C7   O8   123.38  3.000
 3EJ  O9    C7   C2   112.99  3.000
 3EJ  O8    C7   C2   123.64  3.000
 3EJ  HO9   O9   C7   110.10  3.000
 3EJ  H10A  C10  H10  108.32  3.000
 3EJ  H10A  C10  N11  106.46  3.000
 3EJ  H10   C10  N11  107.75  3.000
 3EJ  H10A  C10  C5   111.87  3.000
 3EJ  H10   C10  C5   111.48  3.000
 3EJ  N11   C10  C5   110.74  3.000
 3EJ  N15   N11  N12  113.80  3.000
 3EJ  N15   N11  C10  122.97  3.000
 3EJ  N12   N11  C10  123.20  3.000
 3EJ  N13   N12  N11  106.55  3.000
 3EJ  C14   N13  N12  106.33  3.000
 3EJ  C16   C14  N15  124.21  3.000
 3EJ  C16   C14  N13  124.53  3.000
 3EJ  N15   C14  N13  111.25  3.000
 3EJ  C14   N15  N11  102.07  3.000
 3EJ  C21   C16  C17  118.41  3.000
 3EJ  C21   C16  C14  120.99  3.000
 3EJ  C17   C16  C14  120.60  3.000
 3EJ  H17   C17  C18  120.33  3.000
 3EJ  H17   C17  C16  121.32  3.000
 3EJ  C18   C17  C16  118.35  3.000
 3EJ  C22   C18  N19  117.38  3.000
 3EJ  N19   C18  C17  123.27  3.000
 3EJ  C22   C18  C17  119.35  3.000
 3EJ  C20   N19  C18  118.28  3.000
 3EJ  H20   C20  C21  120.10  3.000
 3EJ  H20   C20  N19  116.80  3.000
 3EJ  C21   C20  N19  123.10  3.000
 3EJ  H21   C21  C20  119.86  3.000
 3EJ  H21   C21  C16  121.55  3.000
 3EJ  C20   C21  C16  118.59  3.000
 3EJ  O26   C22  N23  124.10  3.000
 3EJ  N23   C22  C18  114.60  3.000
 3EJ  O26   C22  C18  121.30  3.000
 3EJ  HN23  N23  C24  119.67  3.000
 3EJ  HN23  N23  C22  117.74  3.000
 3EJ  C24   N23  C22  122.44  3.000
 3EJ  H24A  C24  H24  107.00  3.000
 3EJ  H24A  C24  C25  110.06  3.000
 3EJ  H24   C24  C25  110.17  3.000
 3EJ  H24A  C24  N23  110.28  3.000
 3EJ  H24   C24  N23  109.44  3.000
 3EJ  C25   C24  N23  109.85  3.000
 3EJ  C31   C25  C27  119.50  3.000
 3EJ  C27   C25  C24  120.77  3.000
 3EJ  C31   C25  C24  119.72  3.000
 3EJ  H27   C27  C28  119.79  3.000
 3EJ  H27   C27  C25  119.86  3.000
 3EJ  C28   C27  C25  120.34  3.000
 3EJ  H28   C28  C29  119.45  3.000
 3EJ  H28   C28  C27  119.96  3.000
 3EJ  C29   C28  C27  120.59  3.000
 3EJ  H29   C29  C30  120.59  3.000
 3EJ  H29   C29  C28  121.27  3.000
 3EJ  C30   C29  C28  118.13  3.000
 3EJ  F32   C30  C31  118.73  3.000
 3EJ  F32   C30  C29  118.79  3.000
 3EJ  C31   C30  C29  122.48  3.000
 3EJ  H31   C31  C30  120.17  3.000
 3EJ  H31   C31  C25  120.87  3.000
 3EJ  C30   C31  C25  118.96  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
 3EJ  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 3EJ  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 3EJ  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 3EJ  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 3EJ  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 3EJ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 3EJ  CONST_07  C14   N13  N12  N11     0.00   0.0  0
 3EJ  CONST_08  N13   C14  N15  N11     0.00   0.0  0
 3EJ  CONST_09  C16   C14  N15  N11   180.00   0.0  0
 3EJ  CONST_10  C14   N15  N11  N12     0.00   0.0  0
 3EJ  CONST_11  N15   C14  N13  N12     0.00   0.0  0
 3EJ  CONST_12  C16   C14  N13  N12   180.00   0.0  0
 3EJ  CONST_13  N15   N11  N12  N13     0.00   0.0  0
 3EJ  CONST_14  C17   C16  C14  N13     0.00   0.0  0
 3EJ  CONST_15  C21   C16  C14  N13   180.00   0.0  0
 3EJ  CONST_16  C18   C17  C16  C14   180.00   0.0  0
 3EJ  CONST_17  C20   C21  C16  C14   180.00   0.0  0
 3EJ  CONST_18  C17   C16  C14  N15   180.00   0.0  0
 3EJ  CONST_19  C21   C16  C14  N15     0.00   0.0  0
 3EJ  CONST_20  N19   C18  C17  C16     0.00   0.0  0
 3EJ  CONST_21  N19   C20  C21  C16     0.00   0.0  0
 3EJ  CONST_22  C20   C21  C16  C17     0.00   0.0  0
 3EJ  CONST_23  C20   N19  C18  C17     0.00   0.0  0
 3EJ  CONST_24  C21   C16  C17  C18     0.00   0.0  0
 3EJ  CONST_25  C21   C20  N19  C18     0.00   0.0  0
 3EJ  CONST_26  C29   C30  C31  C25     0.00   0.0  0
 3EJ  CONST_27  C29   C28  C27  C25     0.00   0.0  0
 3EJ  CONST_28  C30   C31  C25  C27     0.00   0.0  0
 3EJ  CONST_29  C30   C29  C28  C27     0.00   0.0  0
 3EJ  CONST_30  C31   C25  C27  C28     0.00   0.0  0
 3EJ  CONST_31  C31   C30  C29  C28     0.00   0.0  0
 3EJ  CONST_32  C10   C5   C6   C1    180.00   0.0  0
 3EJ  CONST_33  C10   C5   C4   C3    180.00   0.0  0
 3EJ  CONST_34  C7    C2   C3   C4    180.00   0.0  0
 3EJ  CONST_35  C7    C2   C1   C6    180.00   0.0  0
 3EJ  CONST_36  N13   N12  N11  C10   180.00   0.0  0
 3EJ  CONST_37  C14   N15  N11  C10   180.00   0.0  0
 3EJ  CONST_38  C22   C18  C17  C16   180.00   0.0  0
 3EJ  CONST_39  C22   C18  N19  C20   180.00   0.0  0
 3EJ  CONST_40  C30   C31  C25  C24   180.00   0.0  0
 3EJ  CONST_41  C28   C27  C25  C24   180.00   0.0  0
 3EJ  CONST_42  F32   C30  C31  C25   180.00   0.0  0
 3EJ  CONST_43  F32   C30  C29  C28   180.00   0.0  0
 3EJ  CONST_44  H3    C3   C2   C1    180.00   0.0  0
 3EJ  CONST_45  H6    C6   C1   C2    180.00   0.0  0
 3EJ  CONST_46  H4    C4   C3   C2    180.00   0.0  0
 3EJ  CONST_47  H1    C1   C2   C3    180.00   0.0  0
 3EJ  CONST_48  H17   C17  C16  C14     0.00   0.0  0
 3EJ  CONST_49  H21   C21  C16  C14     0.00   0.0  0
 3EJ  CONST_50  H20   C20  C21  C16   180.00   0.0  0
 3EJ  CONST_51  H28   C28  C27  C25   180.00   0.0  0
 3EJ  CONST_52  H31   C31  C25  C27   180.00   0.0  0
 3EJ  CONST_53  H29   C29  C28  C27   180.00   0.0  0
 3EJ  CONST_54  H27   C27  C28  C29   180.00   0.0  0
 3EJ  CONST_55  C24   N23  C22  C18   180.00   0.0  0
 3EJ  CONST_56  HN23  N23  C22  C18     0.00   0.0  0
 3EJ  CONST_57  HO9   O9   C7   C2    180.00   0.0  0
 3EJ  CONST_58  O26   C22  N23  C24     0.00   0.0  0
 3EJ  Var_01    N11   C10  C5   C4     73.13  30.0  2
 3EJ  Var_02    N12   N11  C10  C5   -111.21  30.0  1
 3EJ  Var_03    O8    C7   C2   C1      1.48  30.0  2
 3EJ  Var_04    O26   C22  C18  C17    -1.13  30.0  2
 3EJ  Var_05    C31   C25  C24  N23    77.65  30.0  2
 3EJ  Var_06    C25   C24  N23  C22  -172.85  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
 3EJ  plan-1  C10   0.020
 3EJ  plan-1  N11   0.020
 3EJ  plan-1  N12   0.020
 3EJ  plan-1  N13   0.020
 3EJ  plan-1  C14   0.020
 3EJ  plan-1  N15   0.020
 3EJ  plan-1  C16   0.020
 3EJ  plan-2  C1    0.020
 3EJ  plan-2  C2    0.020
 3EJ  plan-2  C3    0.020
 3EJ  plan-2  C4    0.020
 3EJ  plan-2  C5    0.020
 3EJ  plan-2  C6    0.020
 3EJ  plan-2  C7    0.020
 3EJ  plan-2  C10   0.020
 3EJ  plan-2  H1    0.020
 3EJ  plan-2  H3    0.020
 3EJ  plan-2  H4    0.020
 3EJ  plan-2  H6    0.020
 3EJ  plan-3  C14   0.020
 3EJ  plan-3  C16   0.020
 3EJ  plan-3  C17   0.020
 3EJ  plan-3  C18   0.020
 3EJ  plan-3  N19   0.020
 3EJ  plan-3  C20   0.020
 3EJ  plan-3  C21   0.020
 3EJ  plan-3  C22   0.020
 3EJ  plan-3  H17   0.020
 3EJ  plan-3  H20   0.020
 3EJ  plan-3  H21   0.020
 3EJ  plan-4  C24   0.020
 3EJ  plan-4  C25   0.020
 3EJ  plan-4  C27   0.020
 3EJ  plan-4  C28   0.020
 3EJ  plan-4  C29   0.020
 3EJ  plan-4  C30   0.020
 3EJ  plan-4  C31   0.020
 3EJ  plan-4  F32   0.020
 3EJ  plan-4  H27   0.020
 3EJ  plan-4  H28   0.020
 3EJ  plan-4  H29   0.020
 3EJ  plan-4  H31   0.020
 3EJ  plan-5  C18   0.020
 3EJ  plan-5  C22   0.020
 3EJ  plan-5  N23   0.020
 3EJ  plan-5  C24   0.020
 3EJ  plan-5  O26   0.020
 3EJ  plan-5  HN23  0.020
 3EJ  plan-6  C2    0.020
 3EJ  plan-6  C7    0.020
 3EJ  plan-6  O8    0.020
 3EJ  plan-6  O9    0.020
 3EJ  plan-6  HO9   0.020

