# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 15:59:34 2016
#
#   Inital geometry file: a 70 line input string
#   Ligand name: [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)Cn1nc(c2CCCCc12)C(F)(F)F
#
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
04R        04R '[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid' ligand 27 17 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_04R
#
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
04R         F1     F   F      0    .       2.9064   -1.8625   -1.1378
04R         C2     C   CT     0    .       2.4678   -1.1738   -0.0298
04R         F3     F   F      0    .       2.5690   -2.0956    0.9850
04R         F4     F   F      0    .       3.4988   -0.2987    0.2269
04R         C5     C   CR5    0    .       1.1162   -0.5318   -0.1779
04R         N6     N   N      0    .      -0.0068   -1.2669   -0.4847
04R         N      N   NR5    0    .      -1.0280   -0.4179   -0.5519
04R         C8     C   CR5    0    .      -0.6185    0.8962   -0.2921
04R         C9     C   CR5    0    .       0.7753    0.8540   -0.0456
04R         C10    C   CH2    0    .       1.5649    2.0448    0.2827
04R         C11    C   CH2    0    .       0.7924    3.3084   -0.0709
04R         C12    C   CH2    0    .      -0.6512    3.2483    0.3913
04R         C13    C   CH2    0    .      -1.4369    2.1237   -0.2656
04R         CA     C   CH2    0    .      -2.3896   -0.8108   -0.8885
04R         C      C   C      0    .      -3.4378   -0.7592    0.2745
04R         O      O   O      0    .      -3.4777    0.2566    1.0156
04R         H10    H   HCH2   0    .       1.8022    2.0433    1.3820
04R        H10A    H   HCH2   0    .       2.5448    2.0297   -0.2654
04R         H11    H   HCH2   0    .       1.2991    4.1903    0.4002
04R        H11A    H   HCH2   0    .       0.8182    3.4571   -1.1821
04R         H12    H   HCH2   0    .      -0.6749    3.1065    1.5040
04R        H12A    H   HCH2   0    .      -1.1562    4.2227    0.1631
04R         H13    H   HCH2   0    .      -1.7124    2.4081   -1.3170
04R        H13A    H   HCH2   0    .      -2.3944    1.9319    0.3037
04R         H14    H   HCH2   0    .      -2.7405   -0.0993   -1.6860
04R        H14A    H   HCH2   0    .      -2.3812   -1.8583   -1.2966
04R         OXT    O   OC    -1    .      -4.2217   -1.7409    0.3215
#
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
04R   C2      F1    single        1.376 0.020     1.376
04R   C5      C2    single        1.504 0.020     1.504
04R   F3      C2    single        1.375 0.020     1.375
04R   C2      F4    single        1.377 0.020     1.377
04R   C9      C5    aromatic      1.433 0.020     1.433
04R   N6      C5    aromatic      1.377 0.020     1.377
04R   N       N6    aromatic      1.330 0.020     1.330
04R   CA      N     single        1.457 0.020     1.457
04R   C8      N     aromatic      1.401 0.020     1.401
04R   C13     C8    single        1.476 0.020     1.476
04R   C8      C9    aromatic      1.416 0.020     1.416
04R   C9      C10   single        1.466 0.020     1.466
04R   C11     C10   single        1.523 0.020     1.523
04R   C10     H10   single        0.970 0.020     1.090
04R   C10    H10A   single        0.970 0.020     1.090
04R   C12     C11   single        1.517 0.020     1.517
04R   C11     H11   single        0.970 0.020     1.090
04R   C11    H11A   single        0.970 0.020     1.090
04R   C12     C13   single        1.521 0.020     1.521
04R   C12     H12   single        0.970 0.020     1.090
04R   C12    H12A   single        0.970 0.020     1.090
04R   C13     H13   single        0.970 0.020     1.090
04R   C13    H13A   single        0.970 0.020     1.090
04R   CA      C     single        1.567 0.020     1.567
04R   CA      H14   single        0.970 0.020     1.090
04R   CA     H14A   single        0.970 0.020     1.090
04R   C       O     deloc         1.258 0.020     1.258
04R   C       OXT   deloc         1.257 0.020     1.257
#
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
04R   C5      C2      F4          114.85 3.000
04R   F4      C2      F3          103.51 3.000
04R   C5      C2      F3          115.16 3.000
04R   F4      C2      F1          103.27 3.000
04R   F3      C2      F1          103.61 3.000
04R   C5      C2      F1          114.89 3.000
04R   C9      C5      N6          110.05 3.000
04R   N6      C5      C2          121.81 3.000
04R   C9      C5      C2          128.14 3.000
04R   N       N6      C5          107.26 3.000
04R   CA      N       C8          124.70 3.000
04R   C8      N       N6          111.41 3.000
04R   CA      N       N6          123.87 3.000
04R   C13     C8      C9          124.58 3.000
04R   C9      C8      N           106.99 3.000
04R   C13     C8      N           128.43 3.000
04R   C10     C9      C8          123.02 3.000
04R   C10     C9      C5          132.68 3.000
04R   C8      C9      C5          104.29 3.000
04R  H10A     C10     H10         107.04 3.000
04R  H10A     C10     C11         109.91 3.000
04R   H10     C10     C11         109.58 3.000
04R  H10A     C10     C9          110.48 3.000
04R   H10     C10     C9          109.36 3.000
04R   C11     C10     C9          110.41 3.000
04R  H11A     C11     H11         107.56 3.000
04R  H11A     C11     C12         109.21 3.000
04R   H11     C11     C12         109.47 3.000
04R  H11A     C11     C10         109.18 3.000
04R   H11     C11     C10         109.02 3.000
04R   C12     C11     C10         112.28 3.000
04R  H12A     C12     H12         107.60 3.000
04R  H12A     C12     C13         108.79 3.000
04R   H12     C12     C13         108.91 3.000
04R  H12A     C12     C11         109.40 3.000
04R   H12     C12     C11         109.10 3.000
04R   C13     C12     C11         112.91 3.000
04R  H13A     C13     H13         107.86 3.000
04R  H13A     C13     C12         110.21 3.000
04R   H13     C13     C12         110.10 3.000
04R  H13A     C13     C8          109.73 3.000
04R   H13     C13     C8          109.25 3.000
04R   C12     C13     C8          109.65 3.000
04R  H14A     CA      H14         109.54 3.000
04R  H14A     CA      C           107.77 3.000
04R   H14     CA      C           107.26 3.000
04R  H14A     CA      N           109.16 3.000
04R   H14     CA      N           106.55 3.000
04R   C       CA      N           116.42 3.000
04R   OXT     C       O           126.07 3.000
04R   OXT     C       CA          114.79 3.000
04R   O       C       CA          119.02 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
04R CONST_01       N       C8      C9      C5           -0.07   0.0 0
04R CONST_02       C8      N       N6      C5           -0.09   0.0 0
04R CONST_03       C8      C9      C5      N6            0.02   0.0 0
04R CONST_04       C9      C8      N       N6            0.10   0.0 0
04R CONST_05       C9      C5      N6      N             0.04   0.0 0
04R CONST_06       C8      C9      C5      C2          179.68   0.0 0
04R CONST_07       C10     C9      C5      C2           -1.28   0.0 0
04R CONST_08       N       N6      C5      C2         -179.65   0.0 0
04R CONST_09       CA      N       N6      C5          178.42   0.0 0
04R CONST_10       CA      N       C8      C9         -178.39   0.0 0
04R CONST_11       CA      N       C8      C13           1.67   0.0 0
04R Var_01         C11     C10     C9      C5          164.90  30.0 1
04R Var_02         C12     C13     C8      N           165.98  30.0 1
04R Var_03         C11     C12     C13     C8           43.31  30.0 1
04R Var_04         C12     C11     C10     C9           45.42  30.0 1
04R Var_05         C13     C12     C11     C10         -62.10  30.0 1
04R Var_06         C9      C5      C2      F1         -121.62  30.0 3
04R Var_07         C       CA      N       N6          109.59  30.0 1
04R Var_08         O       C       CA      N            46.38  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
04R plan-1     CA 0.020
04R plan-1      C 0.020
04R plan-1      O 0.020
04R plan-1    OXT 0.020
04R plan-2     C2 0.020
04R plan-2     C5 0.020
04R plan-2     N6 0.020
04R plan-2      N 0.020
04R plan-2     C8 0.020
04R plan-2     C9 0.020
04R plan-2    C10 0.020
04R plan-2    C13 0.020
04R plan-2     CA 0.020
