# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 21:37:23 2016
#
#   Inital geometry file: a 104 line input string
#   Ligand name: 4-[(cyclohexylmethyl)amino]-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(NCC2CCCCC2)cc1)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
U3X        U3X '4-[(cyclohexylmethyl)amino]-L-phenylalanine' L-peptide 43 20 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_U3X
#
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
U3X         C      C   C      0    .       5.8066    0.8069   -0.2046
U3X         N      N   NH2    0    .       4.1827   -0.2879   -1.8266
U3X         O      O   O      0    .       6.7038    0.5759   -1.0642
U3X         C01    C   C1     0    .       0.2726   -1.8338    0.3546
U3X         C02    C   C1     0    .       1.6588   -1.7308    0.3700
U3X         C03    C   C      0    .       2.2913   -0.5071    0.6153
U3X         C04    C   C1     0    .       1.4931    0.6187    0.8524
U3X         C05    C   C1     0    .       0.1055    0.5335    0.8442
U3X         C06    C   C      0    .      -0.5339   -0.6997    0.5962
U3X         N01    N   NH1    0    .      -1.9440   -0.8340    0.6637
U3X         C07    C   CH2    0    .      -2.7142    0.3210    0.2477
U3X         C08    C   CH1    0    .      -4.1389   -0.0122   -0.2171
U3X         C09    C   CH2    0    .      -4.7780    1.2453   -0.7905
U3X         C10    C   CH2    0    .      -6.2037    0.9851   -1.2303
U3X         C11    C   CH2    0    .      -7.0385    0.4277   -0.0958
U3X         C12    C   CH2    0    .      -6.4052   -0.8186    0.4873
U3X         C13    C   CH2    0    .      -4.9779   -0.5614    0.9261
U3X         CB     C   CH2    0    .       3.7732   -0.3958    0.6356
U3X         CA     C   CH1    0    .       4.3344    0.3976   -0.5503
U3X         H22    H   HNH2   0    .       4.7732    0.1888   -2.4898
U3X         H2     H   HNH2   0    .       4.5573   -1.2163   -1.7372
U3X         H03    H   H      0    .       1.9803    1.5885    1.0413
U3X         H04    H   H      0    .      -0.4887    1.4381    1.0382
U3X         H05    H   HNH1   0    .      -2.2491   -1.6687    0.1993
U3X         H07    H   HCH2   0    .      -2.7757    1.0140    1.1355
U3X         H06    H   HCH2   0    .      -2.1996    0.8883   -0.5838
U3X         H08    H   HCH1   0    .      -4.0938   -0.7873   -1.0332
U3X         H09    H   HCH2   0    .      -4.7653    2.0552   -0.0147
U3X         H10    H   HCH2   0    .      -4.1762    1.6060   -1.6651
U3X         H11    H   HCH2   0    .      -6.6607    1.9399   -1.5994
U3X         H12    H   HCH2   0    .      -6.2040    0.2588   -2.0854
U3X         H14    H   HCH2   0    .      -7.1419    1.2039    0.7072
U3X         H13    H   HCH2   0    .      -8.0683    0.1887   -0.4682
U3X         H16    H   HCH2   0    .      -7.0077   -1.1706    1.3646
U3X         H15    H   HCH2   0    .      -6.4186   -1.6368   -0.2801
U3X         H17    H   HCH2   0    .      -4.5262   -1.5156    1.3030
U3X         H18    H   HCH2   0    .      -4.9712    0.1710    1.7756
U3X         H20    H   HCH2   0    .       4.0968    0.1484    1.5673
U3X         H19    H   HCH2   0    .       4.2369   -1.4169    0.6643
U3X         H21    H   HCH1   0    .       3.7505    1.3608   -0.6338
U3X         OXT    O   OC    -1    .       6.0084    1.3663    0.9085
U3X         H01    H   H      0    .      -0.1914   -2.8104    0.1533
U3X         H02    H   H      0    .       2.2691   -2.6250    0.1719
#
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
U3X   C11     C10   single        1.515 0.020     1.515
U3X   C11     C12   single        1.515 0.020     1.515
U3X   C10     C09   single        1.515 0.020     1.515
U3X   C12     C13   single        1.515 0.020     1.515
U3X   C09     C08   single        1.523 0.020     1.523
U3X   C13     C08   single        1.521 0.020     1.521
U3X   C08     C07   single        1.535 0.020     1.535
U3X   C07     N01   single        1.449 0.020     1.449
U3X   N01     C06   single        1.418 0.020     1.418
U3X   C06     C01   aromatic      1.412 0.020     1.412
U3X   C06     C05   aromatic      1.411 0.020     1.411
U3X   C01     C02   aromatic      1.390 0.020     1.390
U3X   C05     C04   aromatic      1.390 0.020     1.390
U3X   C02     C03   aromatic      1.399 0.020     1.399
U3X   C04     C03   aromatic      1.400 0.020     1.400
U3X   C03     CB    single        1.486 0.020     1.486
U3X   CB      CA    single        1.533 0.020     1.533
U3X   CA      N     single        1.457 0.020     1.457
U3X   CA      C     single        1.567 0.020     1.567
U3X   C       O     deloc         1.264 0.020     1.264
U3X   N       H22   single        0.890 0.020     1.040
U3X   N       H2    single        0.890 0.020     1.040
U3X   C01     H01   single        0.930 0.020     1.080
U3X   C02     H02   single        0.930 0.020     1.080
U3X   C04     H03   single        0.930 0.020     1.080
U3X   C05     H04   single        0.930 0.020     1.080
U3X   N01     H05   single        0.890 0.020     1.040
U3X   C07     H07   single        0.970 0.020     1.090
U3X   C07     H06   single        0.970 0.020     1.090
U3X   C08     H08   single        0.970 0.020     1.090
U3X   C09     H09   single        0.970 0.020     1.090
U3X   C09     H10   single        0.970 0.020     1.090
U3X   C10     H11   single        0.970 0.020     1.090
U3X   C10     H12   single        0.970 0.020     1.090
U3X   C11     H14   single        0.970 0.020     1.090
U3X   C11     H13   single        0.970 0.020     1.090
U3X   C12     H16   single        0.970 0.020     1.090
U3X   C12     H15   single        0.970 0.020     1.090
U3X   C13     H17   single        0.970 0.020     1.090
U3X   C13     H18   single        0.970 0.020     1.090
U3X   CB      H20   single        0.970 0.020     1.090
U3X   CB      H19   single        0.970 0.020     1.090
U3X   CA      H21   single        0.970 0.020     1.090
U3X   C       OXT   deloc         1.262 0.020     1.262
#
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
U3X   OXT     C       CA          117.44 3.000
U3X   OXT     C       O           124.57 3.000
U3X   CA      C       O           117.99 3.000
U3X   H2      N       H22         106.09 3.000
U3X   H2      N       CA          108.53 3.000
U3X   H22     N       CA          107.03 3.000
U3X   H01     C01     C06         120.22 3.000
U3X   H01     C01     C02         119.24 3.000
U3X   C06     C01     C02         120.54 3.000
U3X   H02     C02     C03         119.44 3.000
U3X   H02     C02     C01         119.40 3.000
U3X   C03     C02     C01         121.16 3.000
U3X   CB      C03     C04         120.39 3.000
U3X   CB      C03     C02         121.24 3.000
U3X   C04     C03     C02         118.37 3.000
U3X   H03     C04     C05         119.77 3.000
U3X   H03     C04     C03         118.99 3.000
U3X   C05     C04     C03         121.24 3.000
U3X   H04     C05     C06         120.34 3.000
U3X   H04     C05     C04         119.20 3.000
U3X   C06     C05     C04         120.46 3.000
U3X   N01     C06     C05         121.67 3.000
U3X   C05     C06     C01         118.23 3.000
U3X   N01     C06     C01         119.99 3.000
U3X   H05     N01     C07         111.64 3.000
U3X   H05     N01     C06         111.06 3.000
U3X   C07     N01     C06         116.07 3.000
U3X   H06     C07     H07         107.18 3.000
U3X   H06     C07     C08         107.99 3.000
U3X   H07     C07     C08         108.73 3.000
U3X   H06     C07     N01         111.66 3.000
U3X   H07     C07     N01         107.02 3.000
U3X   C08     C07     N01         114.02 3.000
U3X   H08     C08     C13         108.56 3.000
U3X   H08     C08     C09         108.19 3.000
U3X   C13     C08     C09         110.48 3.000
U3X   H08     C08     C07         109.36 3.000
U3X   C13     C08     C07         111.28 3.000
U3X   C09     C08     C07         108.92 3.000
U3X   H10     C09     H09         107.54 3.000
U3X   H10     C09     C10         109.51 3.000
U3X   H09     C09     C10         109.60 3.000
U3X   H10     C09     C08         109.52 3.000
U3X   H09     C09     C08         109.34 3.000
U3X   C10     C09     C08         111.25 3.000
U3X   H12     C10     H11         107.48 3.000
U3X   H12     C10     C11         109.42 3.000
U3X   H11     C10     C11         109.59 3.000
U3X   H12     C10     C09         109.44 3.000
U3X   H11     C10     C09         109.45 3.000
U3X   C11     C10     C09         111.38 3.000
U3X   H13     C11     H14         107.50 3.000
U3X   H13     C11     C12         109.67 3.000
U3X   H14     C11     C12         109.41 3.000
U3X   H13     C11     C10         109.63 3.000
U3X   H14     C11     C10         109.41 3.000
U3X   C12     C11     C10         111.14 3.000
U3X   H15     C12     H16         107.45 3.000
U3X   H15     C12     C13         109.46 3.000
U3X   H16     C12     C13         109.45 3.000
U3X   H15     C12     C11         109.37 3.000
U3X   H16     C12     C11         109.57 3.000
U3X   C13     C12     C11         111.45 3.000
U3X   H18     C13     H17         107.38 3.000
U3X   H18     C13     C12         109.62 3.000
U3X   H17     C13     C12         109.42 3.000
U3X   H18     C13     C08         109.28 3.000
U3X   H17     C13     C08         109.75 3.000
U3X   C12     C13     C08         111.30 3.000
U3X   H19     CB      H20         107.45 3.000
U3X   H19     CB      CA          109.85 3.000
U3X   H20     CB      CA          106.54 3.000
U3X   H19     CB      C03         110.14 3.000
U3X   H20     CB      C03         109.50 3.000
U3X   CA      CB      C03         113.15 3.000
U3X   H21     CA      CB          108.02 3.000
U3X   H21     CA      N           106.42 3.000
U3X   CB      CA      N           113.33 3.000
U3X   H21     CA      C           106.22 3.000
U3X   N       CA      C           114.47 3.000
U3X   CB      CA      C           107.97 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
U3X CONST_01       C04     C05     C06     C01          -0.19   0.0 0
U3X CONST_02       C04     C03     C02     C01           0.28   0.0 0
U3X CONST_03       C05     C06     C01     C02           0.36   0.0 0
U3X CONST_04       C05     C04     C03     C02          -0.11   0.0 0
U3X CONST_05       C06     C01     C02     C03          -0.40   0.0 0
U3X CONST_06       C06     C05     C04     C03           0.07   0.0 0
U3X CONST_07       CB      C03     C02     C01         179.84   0.0 0
U3X CONST_08       N01     C06     C01     C02        -175.92   0.0 0
U3X CONST_09       N01     C06     C05     C04         176.02   0.0 0
U3X CONST_10       CB      C03     C04     C05        -179.68   0.0 0
U3X CONST_11       H04     C05     C06     C01        -179.90   0.0 0
U3X CONST_12       H03     C04     C03     C02        -179.67   0.0 0
U3X CONST_13       H01     C01     C02     C03         179.69   0.0 0
U3X CONST_14       H02     C02     C03     C04         179.42   0.0 0
U3X CONST_15       C07     N01     C06     C01        -150.12   0.0 0
U3X CONST_16       C07     N01     C06     C05          33.73   0.0 0
U3X CONST_17       H05     N01     C06     C01         -21.20   0.0 0
U3X Var_01         C11     C10     C09     C08          55.88  30.0 1
U3X Var_02         C11     C12     C13     C08         -55.69  30.0 1
U3X Var_03         C12     C11     C10     C09         -55.22  30.0 1
U3X Var_04         C13     C12     C11     C10          55.11  30.0 1
U3X Var_05         C07     N01     C06     C01        -150.12  30.0 3
U3X Var_06         CA      CB      C03     C02         110.75  30.0 2
U3X Var_07         C08     C07     N01     C06         156.09  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
U3X chir_01   C08     C09     C13     C07   positiv
U3X chir_02   CA      CB      N       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
U3X plan-1    C01 0.020
U3X plan-1    C02 0.020
U3X plan-1    C03 0.020
U3X plan-1    C04 0.020
U3X plan-1    C05 0.020
U3X plan-1    C06 0.020
U3X plan-1    N01 0.020
U3X plan-1     CB 0.020
U3X plan-1    H03 0.020
U3X plan-1    H04 0.020
U3X plan-1    H01 0.020
U3X plan-1    H02 0.020
U3X plan-2    C06 0.020
U3X plan-2    N01 0.020
U3X plan-2    C07 0.020
U3X plan-2    H05 0.020
U3X plan-3      C 0.020
U3X plan-3      O 0.020
U3X plan-3     CA 0.020
U3X plan-3    OXT 0.020
