# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 12:27:35 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 2-[4-(4-fluorophenyl)-3-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCn1cc(c2ccc(F)cc2)c(n1)n3cccc3
#
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
 QC5  QC5  2-[4-(4-fluorophenyl)-3-(1H-pyrrol-1-yl)-1H-pyrazol-1-yl]-N,N-dimethylethanamine  ligand  41  22  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QC5
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
 QC5  C1    C  CR5   0   0.458   0.1625   0.8514   0.3299
 QC5  C2    C  CR5   0  -0.164  -0.3547  -0.4593   0.2706
 QC5  C3    C  CR15  0   0.044   0.7628  -1.2411   0.4910
 QC5  N1    N  NR5   0  -0.277   1.8012  -0.4141   0.6794
 QC5  C4    C  CH2   0  -0.300   3.1859  -0.7749   0.8923
 QC5  C5    C  CH2   0  -0.274   4.0105  -0.5916  -0.3794
 QC5  N2    N  NT    0  -0.412   5.3961  -0.9525  -0.1633
 QC5  C6    C  CH3   0  -0.519   6.0592  -1.2952  -1.4040
 QC5  C7    C  CH3   0  -0.528   6.1312   0.0771   0.5425
 QC5  N3    N  N     0  -0.290   1.4571   0.8643   0.5679
 QC5  C8    C  CR15  0  -0.353  -1.8566   3.6044  -0.6970
 QC5  C9    C  CR15  0  -0.369  -1.2384   4.1270   0.4716
 QC5  C10   C  CR15  0  -0.061  -0.4252   3.1488   0.9745
 QC5  N4    N  NR5   0  -0.510  -0.5272   2.0531   0.1584
 QC5  C11   C  CR15  0  -0.067  -1.3980   2.3266  -0.8630
 QC5  C12   C  CR6   0   0.513  -4.3255  -1.8276  -0.2791
 QC5  C13   C  CR16  0  -0.396  -3.2873  -2.5231  -0.8667
 QC5  C14   C  CR16  0  -0.302  -1.9932  -2.0565  -0.6909
 QC5  C15   C  CR6   0   0.052  -1.7307  -0.9180   0.0718
 QC5  C16   C  CR16  0  -0.293  -2.8081  -0.2476   0.6548
 QC5  C17   C  CR16  0  -0.396  -4.1087  -0.6935   0.4799
 QC5  H3    H  HCR5  0   0.301   0.8692  -2.3124   0.5553
 QC5  H41C  H  HCH2  0   0.267   3.5649  -0.1703   1.7161
 QC5  H42C  H  HCH2  0   0.266   3.2137  -1.8171   1.2060
 QC5  H51C  H  HCH2  0   0.245   3.5935  -1.2472  -1.1475
 QC5  H52C  H  HCH2  0   0.211   3.8968   0.4400  -0.7492
 QC5  H61C  H  HCH3  0   0.195   6.1006  -0.4618  -2.1219
 QC5  H62C  H  HCH3  0   0.233   7.0849  -1.6061  -1.2007
 QC5  H63C  H  HCH3  0   0.235   5.5489  -2.1292  -1.8876
 QC5  H71C  H  HCH3  0   0.234   5.6583   0.3153   1.4948
 QC5  H72C  H  HCH3  0   0.238   7.1403  -0.2736   0.7624
 QC5  H73C  H  HCH3  0   0.197   6.2166   1.0136  -0.0302
 QC5  H8    H  HCR5  0   0.245  -2.5555   4.1119  -1.3428
 QC5  H9    H  HCR5  0   0.246  -1.3789   5.1090   0.8951
 QC5  H11   H  HCR5  0   0.279  -1.6059   1.5947  -1.6258
 QC5  H10   H  HCR5  0   0.277   0.2079   3.1328   1.8463
 QC5  H13   H  HCR6  0   0.281  -3.4813  -3.4077  -1.4589
 QC5  H17   H  HCR6  0   0.281  -4.9384  -0.1702   0.9368
 QC5  H14   H  HCR6  0   0.262  -1.1775  -2.5852  -1.1676
 QC5  H16   H  HCR6  0   0.264  -2.6373   0.6262   1.2700
 QC5  F     F  F     0  -0.315  -5.5834  -2.2668  -0.4482

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
 QC5  C1   C2    aromatic  1.410  0.020  1.410
 QC5  C1   N3    aromatic  1.316  0.020  1.316
 QC5  C1   N4    single    1.396  0.020  1.396
 QC5  C2   C3    aromatic  1.382  0.020  1.382
 QC5  C2   C15   single    1.464  0.020  1.464
 QC5  C3   N1    aromatic  1.341  0.020  1.341
 QC5  N1   C4    single    1.447  0.020  1.447
 QC5  N1   N3    aromatic  1.329  0.020  1.329
 QC5  C4   C5    single    1.527  0.020  1.527
 QC5  C5   N2    single    1.448  0.020  1.448
 QC5  N2   C6    single    1.448  0.020  1.448
 QC5  N2   C7    single    1.449  0.020  1.449
 QC5  C8   C9    aromatic  1.422  0.020  1.422
 QC5  C8   C11   aromatic  1.368  0.020  1.368
 QC5  C9   C10   aromatic  1.368  0.020  1.368
 QC5  C10  N4    aromatic  1.370  0.020  1.370
 QC5  N4   C11   aromatic  1.370  0.020  1.370
 QC5  C12  C13   aromatic  1.381  0.020  1.381
 QC5  C12  C17   aromatic  1.382  0.020  1.382
 QC5  C12  F     single    1.343  0.020  1.343
 QC5  C13  C14   aromatic  1.387  0.020  1.387
 QC5  C14  C15   aromatic  1.395  0.020  1.395
 QC5  C15  C16   aromatic  1.396  0.020  1.396
 QC5  C16  C17   aromatic  1.386  0.020  1.386
 QC5  C3   H3    single    0.930  0.020  1.080
 QC5  C4   H41C  single    0.970  0.020  1.090
 QC5  C4   H42C  single    0.970  0.020  1.090
 QC5  C5   H51C  single    0.970  0.020  1.090
 QC5  C5   H52C  single    0.970  0.020  1.090
 QC5  C6   H61C  single    0.970  0.020  1.090
 QC5  C6   H62C  single    0.970  0.020  1.090
 QC5  C6   H63C  single    0.970  0.020  1.090
 QC5  C7   H71C  single    0.970  0.020  1.090
 QC5  C7   H72C  single    0.970  0.020  1.090
 QC5  C7   H73C  single    0.970  0.020  1.090
 QC5  C8   H8    single    0.930  0.020  1.080
 QC5  C9   H9    single    0.930  0.020  1.080
 QC5  C11  H11   single    0.930  0.020  1.080
 QC5  C10  H10   single    0.930  0.020  1.080
 QC5  C13  H13   single    0.930  0.020  1.080
 QC5  C17  H17   single    0.930  0.020  1.080
 QC5  C14  H14   single    0.930  0.020  1.080
 QC5  C16  H16   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
 QC5  N4    C1   N3    119.98  3.000
 QC5  N4    C1   C2    127.86  3.000
 QC5  N3    C1   C2    112.17  3.000
 QC5  C15   C2   C3    127.20  3.000
 QC5  C15   C2   C1    129.91  3.000
 QC5  C3    C2   C1    102.87  3.000
 QC5  H3    C3   N1    121.87  3.000
 QC5  H3    C3   C2    130.65  3.000
 QC5  N1    C3   C2    107.44  3.000
 QC5  N3    N1   C4    120.01  3.000
 QC5  N3    N1   C3    112.41  3.000
 QC5  C4    N1   C3    127.45  3.000
 QC5  H42C  C4   H41C  107.72  3.000
 QC5  H42C  C4   C5    109.94  3.000
 QC5  H41C  C4   C5    112.04  3.000
 QC5  H42C  C4   N1    107.79  3.000
 QC5  H41C  C4   N1    107.81  3.000
 QC5  C5    C4   N1    111.37  3.000
 QC5  H52C  C5   H51C  106.65  3.000
 QC5  H52C  C5   N2    112.47  3.000
 QC5  H51C  C5   N2    108.70  3.000
 QC5  H52C  C5   C4    109.65  3.000
 QC5  H51C  C5   C4    107.91  3.000
 QC5  N2    C5   C4    111.26  3.000
 QC5  C7    N2   C6    110.69  3.000
 QC5  C7    N2   C5    112.41  3.000
 QC5  C6    N2   C5    111.67  3.000
 QC5  H63C  C6   H62C  107.73  3.000
 QC5  H63C  C6   H61C  107.89  3.000
 QC5  H62C  C6   H61C  107.58  3.000
 QC5  H63C  C6   N2    110.28  3.000
 QC5  H62C  C6   N2    109.78  3.000
 QC5  H61C  C6   N2    113.38  3.000
 QC5  H73C  C7   H72C  107.85  3.000
 QC5  H73C  C7   H71C  107.59  3.000
 QC5  H72C  C7   H71C  107.20  3.000
 QC5  H73C  C7   N2    112.98  3.000
 QC5  H72C  C7   N2    109.83  3.000
 QC5  H71C  C7   N2    111.16  3.000
 QC5  N1    N3   C1    105.10  3.000
 QC5  H8    C8   C11   125.75  3.000
 QC5  H8    C8   C9    126.95  3.000
 QC5  C11   C8   C9    107.30  3.000
 QC5  H9    C9   C10   125.75  3.000
 QC5  H9    C9   C8    126.92  3.000
 QC5  C10   C9   C8    107.33  3.000
 QC5  H10   C10  N4    120.92  3.000
 QC5  H10   C10  C9    131.10  3.000
 QC5  N4    C10  C9    107.98  3.000
 QC5  C11   N4   C10   109.38  3.000
 QC5  C11   N4   C1    125.27  3.000
 QC5  C10   N4   C1    125.34  3.000
 QC5  H11   C11  N4    120.99  3.000
 QC5  H11   C11  C8    130.99  3.000
 QC5  N4    C11  C8    108.01  3.000
 QC5  F     C12  C17   118.98  3.000
 QC5  F     C12  C13   119.07  3.000
 QC5  C17   C12  C13   121.95  3.000
 QC5  H13   C13  C14   120.77  3.000
 QC5  H13   C13  C12   120.66  3.000
 QC5  C14   C13  C12   118.57  3.000
 QC5  H14   C14  C15   119.83  3.000
 QC5  H14   C14  C13   118.88  3.000
 QC5  C15   C14  C13   121.29  3.000
 QC5  C16   C15  C14   118.35  3.000
 QC5  C16   C15  C2    121.20  3.000
 QC5  C14   C15  C2    120.44  3.000
 QC5  H16   C16  C17   118.66  3.000
 QC5  H16   C16  C15   120.21  3.000
 QC5  C17   C16  C15   121.12  3.000
 QC5  H17   C17  C16   120.71  3.000
 QC5  H17   C17  C12   120.56  3.000
 QC5  C16   C17  C12   118.72  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
 QC5  CONST_01  N1    C3   C2   C1     0.00   0.0  0
 QC5  CONST_04  C3    N1   N3   C1     0.00   0.0  0
 QC5  CONST_05  C9    C10  N4   C1   180.00   0.0  0
 QC5  CONST_06  C8    C11  N4   C1   180.00   0.0  0
 QC5  CONST_07  N1    N3   C1   C2     0.00   0.0  0
 QC5  CONST_10  N3    N1   C3   C2     0.00   0.0  0
 QC5  CONST_11  C13   C14  C15  C2   180.00   0.0  0
 QC5  CONST_12  C17   C16  C15  C2   180.00   0.0  0
 QC5  CONST_13  N3    C1   C2   C3     0.00   0.0  0
 QC5  CONST_14  N4    C1   C2   C3   180.00   0.0  0
 QC5  CONST_17  C15   C2   C3   N1   180.00   0.0  0
 QC5  CONST_18  N4    C1   N3   N1   180.00   0.0  0
 QC5  CONST_19  C15   C2   C1   N3   180.00   0.0  0
 QC5  CONST_22  N4    C10  C9   C8     0.00   0.0  0
 QC5  CONST_23  C10   N4   C11  C8     0.00   0.0  0
 QC5  CONST_24  N4    C11  C8   C9     0.00   0.0  0
 QC5  CONST_25  C11   N4   C10  C9     0.00   0.0  0
 QC5  CONST_26  C11   C8   C9   C10    0.00   0.0  0
 QC5  CONST_27  C15   C2   C1   N4     0.00   0.0  0
 QC5  CONST_28  C15   C14  C13  C12    0.00   0.0  0
 QC5  CONST_29  C15   C16  C17  C12    0.00   0.0  0
 QC5  CONST_30  C16   C17  C12  C13    0.00   0.0  0
 QC5  CONST_31  C16   C15  C14  C13    0.00   0.0  0
 QC5  CONST_32  C17   C12  C13  C14    0.00   0.0  0
 QC5  CONST_33  C17   C16  C15  C14    0.00   0.0  0
 QC5  CONST_34  C4    N1   N3   C1   180.00   0.0  0
 QC5  CONST_35  C4    N1   C3   C2   180.00   0.0  0
 QC5  CONST_36  F     C12  C13  C14  180.00   0.0  0
 QC5  CONST_37  F     C12  C17  C16  180.00   0.0  0
 QC5  CONST_38  H3    C3   C2   C1   180.00   0.0  0
 QC5  CONST_39  H10   C10  N4   C1     0.00   0.0  0
 QC5  CONST_40  H11   C11  N4   C1     0.00   0.0  0
 QC5  CONST_41  H14   C14  C15  C2     0.00   0.0  0
 QC5  CONST_42  H16   C16  C15  C2     0.00   0.0  0
 QC5  CONST_43  H8    C8   C9   C10  180.00   0.0  0
 QC5  CONST_44  H9    C9   C10  N4   180.00   0.0  0
 QC5  CONST_45  H17   C17  C12  C13  180.00   0.0  0
 QC5  CONST_46  H13   C13  C14  C15  180.00   0.0  0
 QC5  Var_01    C5    C4   N1   C3   102.00  30.0  2
 QC5  Var_02    N2    C5   C4   N1   179.96  30.0  3
 QC5  Var_03    C6    N2   C5   C4   157.27  30.0  3
 QC5  Var_04    H61C  C6   N2   C5    62.29  30.0  3
 QC5  Var_05    H71C  C7   N2   C5    56.42  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
 QC5  plan-1  C1   0.020
 QC5  plan-1  C2   0.020
 QC5  plan-1  C3   0.020
 QC5  plan-1  N1   0.020
 QC5  plan-1  C4   0.020
 QC5  plan-1  N3   0.020
 QC5  plan-1  N4   0.020
 QC5  plan-1  C15  0.020
 QC5  plan-1  H3   0.020
 QC5  plan-2  C1   0.020
 QC5  plan-2  C8   0.020
 QC5  plan-2  C9   0.020
 QC5  plan-2  C10  0.020
 QC5  plan-2  N4   0.020
 QC5  plan-2  C11  0.020
 QC5  plan-2  H8   0.020
 QC5  plan-2  H9   0.020
 QC5  plan-2  H11  0.020
 QC5  plan-2  H10  0.020
 QC5  plan-3  C2   0.020
 QC5  plan-3  C12  0.020
 QC5  plan-3  C13  0.020
 QC5  plan-3  C14  0.020
 QC5  plan-3  C15  0.020
 QC5  plan-3  C16  0.020
 QC5  plan-3  C17  0.020
 QC5  plan-3  H13  0.020
 QC5  plan-3  H17  0.020
 QC5  plan-3  H14  0.020
 QC5  plan-3  H16  0.020
 QC5  plan-3  F    0.020

