# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:01:31 2016
#
#   Inital geometry file: a 82 line input string
#   Ligand name: 1-(cyclohexylmethyl)-L-proline
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CCCN1CC2CCCCC2
#
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
11Q        11Q '1-(cyclohexylmethyl)-L-proline' L-peptide 35 15 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_11Q
#
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
11Q         N      N   NT     0    .      -0.8845   -0.5707    0.0287
11Q         CA     C   CH1    0    .      -2.2042   -0.1266   -0.4593
11Q         C      C   C      0    .      -2.4924    1.3677   -0.1135
11Q         CB     C   CH2    0    .      -3.2416   -1.1010    0.1212
11Q         O      O   O      0    .      -1.7913    2.2308   -0.7135
11Q         CX     C   CH2    0    .       0.1937   -0.2062   -0.8643
11Q         C1     C   CH1    0    .       1.5946   -0.4077   -0.2667
11Q         C6     C   CH2    0    .       1.8227    0.5297    0.9080
11Q         C5     C   CH2    0    .       3.2326    0.4070    1.4493
11Q         C4     C   CH2    0    .       4.2651    0.6401    0.3656
11Q         C3     C   CH2    0    .       4.0424   -0.2919   -0.8077
11Q         C2     C   CH2    0    .       2.6346   -0.1643   -1.3520
11Q         CD     C   CH2    0    .      -0.9798   -1.9924    0.3504
11Q         CG     C   CH2    0    .      -2.4654   -2.3515    0.5205
11Q         H2     H   HCH1   0    .      -2.2460   -0.1938   -1.5886
11Q         H4     H   HCH2   0    .      -3.7375   -0.6240    1.0050
11Q         H5     H   HCH2   0    .      -4.0276   -1.3318   -0.6361
11Q         H6     H   HCH2   0    .       0.1534   -0.7859   -1.8365
11Q         H7     H   HCH2   0    .       0.0450    0.8910   -1.1039
11Q         H8     H   HCH1   0    .       1.6986   -1.4693    0.0939
11Q         H9     H   HCH2   0    .       1.6307    1.5854    0.5808
11Q         H10    H   HCH2   0    .       1.0849    0.2953    1.7190
11Q         H11    H   HCH2   0    .       3.3824    1.1506    2.2748
11Q         H12    H   HCH2   0    .       3.3790   -0.6153    1.8873
11Q         H13    H   HCH2   0    .       4.2003    1.7031    0.0134
11Q         H14    H   HCH2   0    .       5.2945    0.4841    0.7809
11Q         H15    H   HCH2   0    .       4.7817   -0.0598   -1.6180
11Q         H16    H   HCH2   0    .       4.2223   -1.3499   -0.4813
11Q         H17    H   HCH2   0    .       2.4887   -0.9005   -2.1848
11Q         H18    H   HCH2   0    .       2.4875    0.8622   -1.7794
11Q         H19    H   HCH2   0    .      -0.5131   -2.6509   -0.4366
11Q         H20    H   HCH2   0    .      -0.4153   -2.1645    1.3065
11Q         H21    H   HCH2   0    .      -2.6800   -2.6379    1.5781
11Q         H22    H   HCH2   0    .      -2.7309   -3.2209   -0.1286
11Q         OXT    O   OC    -1    .      -3.4275    1.6324    0.6891
#
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
11Q   O       C     deloc         1.263 0.020     1.263
11Q   C       CA    single        1.561 0.020     1.561
11Q   C3      C2    single        1.515 0.020     1.515
11Q   C3      C4    single        1.515 0.020     1.515
11Q   C2      C1    single        1.523 0.020     1.523
11Q   C4      C5    single        1.515 0.020     1.515
11Q   CG      CB    single        1.525 0.020     1.525
11Q   CG      CD    single        1.538 0.020     1.538
11Q   C1      CX    single        1.536 0.020     1.536
11Q   C1      C6    single        1.520 0.020     1.520
11Q   CA      CB    single        1.537 0.020     1.537
11Q   CA      N     single        1.475 0.020     1.475
11Q   C5      C6    single        1.515 0.020     1.515
11Q   N       CD    single        1.461 0.020     1.461
11Q   N       CX    single        1.447 0.020     1.447
11Q   CA      H2    single        0.970 0.020     1.090
11Q   CB      H4    single        0.970 0.020     1.090
11Q   CB      H5    single        0.970 0.020     1.090
11Q   CX      H6    single        0.970 0.020     1.090
11Q   CX      H7    single        0.970 0.020     1.090
11Q   C1      H8    single        0.970 0.020     1.090
11Q   C6      H9    single        0.970 0.020     1.090
11Q   C6      H10   single        0.970 0.020     1.090
11Q   C5      H11   single        0.970 0.020     1.090
11Q   C5      H12   single        0.970 0.020     1.090
11Q   C4      H13   single        0.970 0.020     1.090
11Q   C4      H14   single        0.970 0.020     1.090
11Q   C3      H15   single        0.970 0.020     1.090
11Q   C3      H16   single        0.970 0.020     1.090
11Q   C2      H17   single        0.970 0.020     1.090
11Q   C2      H18   single        0.970 0.020     1.090
11Q   CD      H19   single        0.970 0.020     1.090
11Q   CD      H20   single        0.970 0.020     1.090
11Q   CG      H21   single        0.970 0.020     1.090
11Q   CG      H22   single        0.970 0.020     1.090
11Q   C       OXT   deloc         1.260 0.020     1.260
#
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
11Q   CD      N       CX          115.46 3.000
11Q   CX      N       CA          112.74 3.000
11Q   CD      N       CA          107.90 3.000
11Q   H2      CA      CB          108.31 3.000
11Q   H2      CA      C           105.73 3.000
11Q   CB      CA      C           113.50 3.000
11Q   H2      CA      N           110.19 3.000
11Q   CB      CA      N           106.73 3.000
11Q   C       CA      N           112.34 3.000
11Q   OXT     C       O           124.79 3.000
11Q   OXT     C       CA          118.63 3.000
11Q   O       C       CA          116.51 3.000
11Q   H5      CB      H4          108.17 3.000
11Q   H5      CB      CG          111.51 3.000
11Q   H4      CB      CG          111.59 3.000
11Q   H5      CB      CA          110.50 3.000
11Q   H4      CB      CA          109.07 3.000
11Q   CG      CB      CA          105.97 3.000
11Q   H7      CX      H6          108.03 3.000
11Q   H7      CX      C1          109.21 3.000
11Q   H6      CX      C1          107.41 3.000
11Q   H7      CX      N           106.07 3.000
11Q   H6      CX      N           111.99 3.000
11Q   C1      CX      N           113.98 3.000
11Q   H8      C1      C2          108.41 3.000
11Q   H8      C1      C6          108.67 3.000
11Q   C2      C1      C6          110.47 3.000
11Q   H8      C1      CX          109.42 3.000
11Q   C6      C1      CX          110.89 3.000
11Q   C2      C1      CX          108.94 3.000
11Q   H10     C6      H9          107.16 3.000
11Q   H10     C6      C5          109.69 3.000
11Q   H9      C6      C5          109.86 3.000
11Q   H10     C6      C1          109.35 3.000
11Q   H9      C6      C1          109.23 3.000
11Q   C5      C6      C1          111.46 3.000
11Q   H12     C5      H11         107.43 3.000
11Q   H12     C5      C4          109.30 3.000
11Q   H11     C5      C4          109.49 3.000
11Q   H12     C5      C6          109.55 3.000
11Q   H11     C5      C6          109.50 3.000
11Q   C4      C5      C6          111.48 3.000
11Q   H14     C4      H13         107.53 3.000
11Q   H14     C4      C3          109.66 3.000
11Q   H13     C4      C3          109.35 3.000
11Q   H14     C4      C5          109.84 3.000
11Q   H13     C4      C5          109.33 3.000
11Q   C3      C4      C5          111.05 3.000
11Q   H16     C3      H15         107.44 3.000
11Q   H16     C3      C2          109.45 3.000
11Q   H15     C3      C2          109.62 3.000
11Q   H16     C3      C4          109.35 3.000
11Q   H15     C3      C4          109.60 3.000
11Q   C2      C3      C4          111.29 3.000
11Q   H18     C2      H17         107.51 3.000
11Q   H18     C2      C3          109.62 3.000
11Q   H17     C2      C3          109.42 3.000
11Q   H18     C2      C1          109.17 3.000
11Q   H17     C2      C1          109.61 3.000
11Q   C3      C2      C1          111.42 3.000
11Q   H20     CD      H19         107.25 3.000
11Q   H20     CD      CG          110.82 3.000
11Q   H19     CD      CG          109.93 3.000
11Q   H20     CD      N           107.68 3.000
11Q   H19     CD      N           112.81 3.000
11Q   CG      CD      N           108.34 3.000
11Q   H22     CG      H21         107.77 3.000
11Q   H22     CG      CD          110.31 3.000
11Q   H21     CG      CD          110.51 3.000
11Q   H22     CG      CB          111.41 3.000
11Q   H21     CG      CB          111.13 3.000
11Q   CD      CG      CB          105.74 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
11Q Var_01         CB      CG      CD      N             6.42  30.0 1
11Q Var_02         CD      CG      CB      CA            7.96  30.0 1
11Q Var_03         CG      CD      N       CA          -19.02  30.0 1
11Q Var_04         C4      C3      C2      C1          -55.93  30.0 1
11Q Var_05         C4      C5      C6      C1           55.58  30.0 1
11Q Var_06         C3      C4      C5      C6          -55.23  30.0 1
11Q Var_07         C2      C3      C4      C5           55.39  30.0 1
11Q Var_08         C1      CX      N       CA          168.80  30.0 3
#
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
11Q chir_01   CA      C       CB      N     positiv
11Q chir_02   C1      C6      CX      C2    negativ
#
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
11Q plan-1     CA 0.020
11Q plan-1      C 0.020
11Q plan-1      O 0.020
11Q plan-1    OXT 0.020
