# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 15:59:19 2016
#
#   Inital geometry file: a 56 line input string
#   Ligand name: 1-aminocyclohexanecarboxylic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NC1(CCCCC1)C(O)=O
#
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
02K        02K '1-aminocyclohexanecarboxylic acid' ligand 22 10 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_02K
#
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
02K         O      O   O      0    .      -1.7904    0.6584   -1.2991
02K         CD     C   CH2    0    .       2.6752    0.3299   -0.4901
02K         CG     C   CH2    0    .       2.0745   -1.0470   -0.6852
02K         CE     C   CH2    0    .       1.9979    1.0588    0.6520
02K         CB     C   CH2    0    .       0.5772   -0.9702   -0.8918
02K         CH     C   CH2    0    .       0.5009    1.1370    0.4432
02K         N      N   NH2    0    .      -0.0933   -1.0310    1.5004
02K         C      C   C      0    .      -1.6283    0.0096   -0.2296
02K         CA     C   CT     0    .      -0.1466   -0.2473    0.2583
02K         HAP    H   HCH2   0    .       3.7737    0.2390   -0.2842
02K        HAPA    H   HCH2   0    .       2.5571    0.9250   -1.4337
02K         HAQ    H   HCH2   0    .       2.5517   -1.5383   -1.5741
02K        HAQA    H   HCH2   0    .       2.3004   -1.6809    0.2117
02K         HAR    H   HCH2   0    .       2.2181    0.5272    1.6145
02K        HARA    H   HCH2   0    .       2.4206    2.0950    0.7348
02K         HB1    H   HCH2   0    .       0.3475   -0.4009   -1.8320
02K         HB2    H   HCH2   0    .       0.1625   -2.0041   -1.0122
02K         HAT    H   HCH2   0    .       0.0288    1.6650    1.3114
02K        HATA    H   HCH2   0    .       0.2724    1.7316   -0.4813
02K         H      H   HNH2   0    .      -0.6418   -0.5359    2.1832
02K         OXT    O   OC    -1    .      -2.5702   -0.4482    0.4780
02K         H2     H   HNH2   0    .      -0.5792   -1.8942    1.3253
#
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
02K   C       O     deloc         1.261 0.020     1.261
02K   CE      CD    single        1.515 0.020     1.515
02K   CD      CG    single        1.515 0.020     1.515
02K   CD      HAP   single        0.970 0.020     1.090
02K   CD     HAPA   single        0.970 0.020     1.090
02K   CG      CB    single        1.513 0.020     1.513
02K   CG      HAQ   single        0.970 0.020     1.090
02K   CG     HAQA   single        0.970 0.020     1.090
02K   CE      CH    single        1.514 0.020     1.514
02K   CE      HAR   single        0.970 0.020     1.090
02K   CE     HARA   single        0.970 0.020     1.090
02K   CA      CB    single        1.539 0.020     1.539
02K   CB      HB1   single        0.970 0.020     1.090
02K   CB      HB2   single        0.970 0.020     1.090
02K   CH      CA    single        1.539 0.020     1.539
02K   CH      HAT   single        0.970 0.020     1.090
02K   CH     HATA   single        0.970 0.020     1.090
02K   N       CA    single        1.470 0.020     1.470
02K   N       H     single        0.860 0.020     1.020
02K   CA      C     single        1.581 0.020     1.581
02K   C       OXT   deloc         1.264 0.020     1.264
02K   N       H2    single        0.890 0.020     1.040
#
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
02K  HAPA     CD      HAP         107.49 3.000
02K  HAPA     CD      CE          109.39 3.000
02K   HAP     CD      CE          109.79 3.000
02K  HAPA     CD      CG          109.40 3.000
02K   HAP     CD      CG          109.78 3.000
02K   CE      CD      CG          110.93 3.000
02K  HAQA     CG      HAQ         107.48 3.000
02K  HAQA     CG      CB          109.71 3.000
02K   HAQ     CG      CB          109.56 3.000
02K  HAQA     CG      CD          109.33 3.000
02K   HAQ     CG      CD          109.35 3.000
02K   CB      CG      CD          111.33 3.000
02K  HARA     CE      HAR         107.49 3.000
02K  HARA     CE      CH          109.58 3.000
02K   HAR     CE      CH          109.70 3.000
02K  HARA     CE      CD          109.36 3.000
02K   HAR     CE      CD          109.34 3.000
02K   CH      CE      CD          111.29 3.000
02K   HB2     CB      HB1         107.59 3.000
02K   HB2     CB      CA          109.85 3.000
02K   HB1     CB      CA          106.94 3.000
02K   HB2     CB      CG          109.51 3.000
02K   HB1     CB      CG          110.03 3.000
02K   CA      CB      CG          112.77 3.000
02K  HATA     CH      HAT         107.62 3.000
02K  HATA     CH      CA          106.96 3.000
02K   HAT     CH      CA          109.85 3.000
02K  HATA     CH      CE          110.02 3.000
02K   HAT     CH      CE          109.53 3.000
02K   CA      CH      CE          112.72 3.000
02K   H2      N       H           106.08 3.000
02K   H2      N       CA          107.03 3.000
02K   H       N       CA          106.95 3.000
02K   OXT     C       CA          117.82 3.000
02K   OXT     C       O           124.42 3.000
02K   CA      C       O           117.75 3.000
02K   C       CA      N           112.43 3.000
02K   C       CA      CH          106.57 3.000
02K   N       CA      CH          111.27 3.000
02K   C       CA      CB          106.64 3.000
02K   N       CA      CB          111.35 3.000
02K   CH      CA      CB          108.32 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
02K Var_01         CA      CH      CE      CD           56.42  30.0 1
02K Var_02         CA      CB      CG      CD          -56.23  30.0 1
02K Var_03         CH      CE      CD      CG          -55.52  30.0 1
02K Var_04         CB      CG      CD      CE           55.43  30.0 1
#
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
02K chir_01   CA      CH      CB      C     positiv
#
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
02K plan-1      O 0.020
02K plan-1      C 0.020
02K plan-1     CA 0.020
02K plan-1    OXT 0.020
