# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 15:59:27 2016
#
#   Inital geometry file: a 83 line input string
#   Ligand name: N-(carboxymethyl)-3-cyclohexyl-D-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: OC(=O)CN[C@H](CC1CCCCC1)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
01N        01N 'N-(carboxymethyl)-3-cyclohexyl-D-alanine' ligand 33 16 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_01N
#
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
01N         C      C   C      0    .      -1.2094   -2.8785   -0.0247
01N         O      O   O      0    .      -1.3740   -3.2866   -1.2094
01N         CA     C   CH1    0    .      -0.6821   -1.4246    0.2293
01N         CB     C   CH2    0    .       0.6940   -1.3660   -0.4577
01N         CG     C   CH1    0    .       1.4711   -0.0801   -0.2436
01N         CD1    C   CH2    0    .       1.9928    0.0251    1.1823
01N         CE1    C   CH2    0    .       2.7949    1.2948    1.3837
01N         CZ     C   CH2    0    .       3.9430    1.3833    0.3988
01N         CE2    C   CH2    0    .       3.4402    1.2636   -1.0255
01N         CD2    C   CH2    0    .       2.6385   -0.0069   -1.2216
01N         N      N   NH1    0    .      -1.6534   -0.4235   -0.1793
01N         C1     C   CH2    0    .      -1.6334    0.8195    0.5628
01N         C2     C   C      0    .      -1.4170    2.1273   -0.2300
01N         O21    O   OC    -1    .      -1.7871    3.2075    0.3245
01N         O22    O   O      0    .      -0.8615    2.1004   -1.3682
01N         H13    H   HCH1   0    .      -0.5242   -1.3350    1.3439
01N        H141    H   HCH2   0    .       1.2979   -2.2342   -0.0840
01N        H142    H   HCH2   0    .       0.5343   -1.5206   -1.5585
01N         H15    H   HCH1   0    .       0.7852    0.7974   -0.4526
01N        H161    H   HCH2   0    .       1.1249    0.0145    1.8925
01N        H162    H   HCH2   0    .       2.6330   -0.8656    1.4169
01N        H171    H   HCH2   0    .       2.1187    2.1801    1.2473
01N        H172    H   HCH2   0    .       3.1963    1.3292    2.4300
01N        H181    H   HCH2   0    .       4.4815    2.3580    0.5301
01N        H182    H   HCH2   0    .       4.6794    0.5630    0.6066
01N        H191    H   HCH2   0    .       2.7883    2.1455   -1.2645
01N        H192    H   HCH2   0    .       4.3103    1.2790   -1.7326
01N        H201    H   HCH2   0    .       3.3038   -0.8991   -1.0837
01N        H202    H   HCH2   0    .       2.2412   -0.0369   -2.2693
01N         H5     H   HNH1   0    .      -1.5571   -0.2383   -1.1623
01N        H211    H   HCH2   0    .      -2.6352    0.9000    1.0741
01N        H212    H   HCH2   0    .      -0.8530    0.8170    1.3766
01N         OXT    O   OC    -1    .      -1.3854   -3.6125    0.9933
#
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
01N   C       O     deloc         1.264 0.020     1.264
01N   C       CA    single        1.567 0.020     1.567
01N   CA      CB    single        1.539 0.020     1.539
01N   CA      N     single        1.454 0.020     1.454
01N   CA      H13   single        0.970 0.020     1.090
01N   CB      CG    single        1.518 0.020     1.518
01N   CB     H141   single        0.970 0.020     1.090
01N   CB     H142   single        0.970 0.020     1.090
01N   CG      CD1   single        1.522 0.020     1.522
01N   CG      CD2   single        1.525 0.020     1.525
01N   CG      H15   single        0.970 0.020     1.090
01N   CD1     CE1   single        1.515 0.020     1.515
01N   CD1    H161   single        0.970 0.020     1.090
01N   CD1    H162   single        0.970 0.020     1.090
01N   CE1     CZ    single        1.515 0.020     1.515
01N   CE1    H171   single        0.970 0.020     1.090
01N   CE1    H172   single        0.970 0.020     1.090
01N   CZ      CE2   single        1.515 0.020     1.515
01N   CZ     H181   single        0.970 0.020     1.090
01N   CZ     H182   single        0.970 0.020     1.090
01N   CE2     CD2   single        1.515 0.020     1.515
01N   CE2    H191   single        0.970 0.020     1.090
01N   CE2    H192   single        0.970 0.020     1.090
01N   CD2    H201   single        0.970 0.020     1.090
01N   CD2    H202   single        0.970 0.020     1.090
01N   N       C1    single        1.448 0.020     1.448
01N   N       H5    single        0.890 0.020     1.040
01N   C1      C2    single        1.545 0.020     1.545
01N   C1     H211   single        0.970 0.020     1.090
01N   C1     H212   single        0.970 0.020     1.090
01N   C2      O21   deloc         1.269 0.020     1.269
01N   C2      O22   deloc         1.267 0.020     1.267
01N   C       OXT   deloc         1.267 0.020     1.267
#
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
01N   OXT     C       CA          116.99 3.000
01N   OXT     C       O           123.22 3.000
01N   CA      C       O           119.69 3.000
01N   H13     CA      N           108.44 3.000
01N   H13     CA      CB          108.21 3.000
01N   N       CA      CB          116.47 3.000
01N   H13     CA      C           106.30 3.000
01N   N       CA      C           111.62 3.000
01N   CB      CA      C           105.29 3.000
01N  H142     CB     H141         107.25 3.000
01N  H142     CB      CG          109.13 3.000
01N  H141     CB      CG          109.45 3.000
01N  H142     CB      CA          107.77 3.000
01N  H141     CB      CA          107.65 3.000
01N   CG      CB      CA          115.28 3.000
01N   H15     CG      CD2         107.93 3.000
01N   H15     CG      CD1         109.07 3.000
01N   CD2     CG      CD1         109.59 3.000
01N   H15     CG      CB          108.67 3.000
01N   CD2     CG      CB          110.02 3.000
01N   CD1     CG      CB          111.48 3.000
01N  H162     CD1    H161         107.57 3.000
01N  H162     CD1     CE1         109.60 3.000
01N  H161     CD1     CE1         109.48 3.000
01N  H162     CD1     CG          109.68 3.000
01N  H161     CD1     CG          109.11 3.000
01N   CE1     CD1     CG          111.33 3.000
01N  H172     CE1    H171         107.75 3.000
01N  H172     CE1     CZ          109.48 3.000
01N  H171     CE1     CZ          109.36 3.000
01N  H172     CE1     CD1         109.83 3.000
01N  H171     CE1     CD1         109.02 3.000
01N   CZ      CE1     CD1         111.33 3.000
01N  H182     CZ     H181         107.38 3.000
01N  H182     CZ      CE2         109.52 3.000
01N  H181     CZ      CE2         109.76 3.000
01N  H182     CZ      CE1         109.53 3.000
01N  H181     CZ      CE1         109.79 3.000
01N   CE2     CZ      CE1         110.79 3.000
01N  H192     CE2    H191         107.79 3.000
01N  H192     CE2     CD2         109.91 3.000
01N  H191     CE2     CD2         108.90 3.000
01N  H192     CE2     CZ          109.52 3.000
01N  H191     CE2     CZ          109.32 3.000
01N   CD2     CE2     CZ          111.32 3.000
01N  H202     CD2    H201         107.69 3.000
01N  H202     CD2     CE2         109.33 3.000
01N  H201     CD2     CE2         109.72 3.000
01N  H202     CD2     CG          109.08 3.000
01N  H201     CD2     CG          109.70 3.000
01N   CE2     CD2     CG          111.25 3.000
01N   H5      N       C1          109.99 3.000
01N   H5      N       CA          109.75 3.000
01N   C1      N       CA          115.97 3.000
01N  H212     C1     H211         106.73 3.000
01N  H212     C1      C2          105.98 3.000
01N  H211     C1      C2          107.26 3.000
01N  H212     C1      N           112.19 3.000
01N  H211     C1      N           106.35 3.000
01N   C2      C1      N           117.76 3.000
01N   O22     C2      O21         122.58 3.000
01N   O22     C2      C1          120.30 3.000
01N   O21     C2      C1          117.10 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
01N Var_01         CZ      CE1     CD1     CG          -56.61  30.0 1
01N Var_02         CZ      CE2     CD2     CG           56.69  30.0 1
01N Var_03         CD2     CE2     CZ      CE1         -55.38  30.0 1
01N Var_04         C2      C1      N       CA          122.71  30.0 3
01N Var_05         O21     C2      C1      N           159.59  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
01N chir_01   CA      C       CB      N     negativ
01N chir_02   CG      CB      CD1     CD2   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
01N plan-1      C 0.020
01N plan-1      O 0.020
01N plan-1     CA 0.020
01N plan-1    OXT 0.020
01N plan-2     C1 0.020
01N plan-2     C2 0.020
01N plan-2    O21 0.020
01N plan-2    O22 0.020
