# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 17:37:42 2016
#
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-[(2,4-dinitrophenyl)amino]-L-alanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CNc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O)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
DNW        DNW '3-[(2,4-dinitrophenyl)amino]-L-alanine' L-peptide 28 19 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_DNW
#
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
DNW         N      N   NH2    0    .      -3.7958    1.1010    1.0024
DNW         CA     C   CH1    0    .      -3.5660    0.1522   -0.0742
DNW         CB     C   CH2    0    .      -2.1711   -0.4946   -0.0071
DNW         N13    N   NH1    0    .      -1.0826    0.4632   -0.0654
DNW         C2     C   CR6    0    .       0.2105    0.0990   -0.0698
DNW         C3     C   CR6    0    .       1.3165    1.0300   -0.1010
DNW         N3     N   N      1    .       1.1275    2.4881   -0.1783
DNW         O32    O   O     -1    .       0.0407    2.9640   -0.3921
DNW         O3     O   O      0    .       2.0899    3.2026   -0.0363
DNW         C4     C   CR16   0    .       2.6461    0.5758   -0.0589
DNW         C5     C   CR6    0    .       2.9285   -0.7859   -0.0094
DNW         N5     N   N      1    .       4.3217   -1.2545    0.0322
DNW         O5     O   O      0    .       4.5442   -2.4382    0.0789
DNW         O52    O   O     -1    .       5.2186   -0.4496    0.0190
DNW         C6     C   CR16   0    .       1.8666   -1.7298   -0.0028
DNW         C7     C   CR16   0    .       0.5710   -1.3035   -0.0317
DNW         C      C   C      0    .      -4.5955   -1.0363   -0.1463
DNW         O      O   O      0    .      -5.6507   -0.9232    0.5310
DNW         H1     H   HNH2   0    .      -4.7178    1.4827    0.8760
DNW         H2     H   HNH2   0    .      -3.8150    0.5978    1.8727
DNW         H4     H   HCH1   0    .      -3.6621    0.7152   -1.0470
DNW         H5     H   HCH2   0    .      -2.0798   -1.0900    0.9461
DNW         H6     H   HCH2   0    .      -2.1002   -1.2084   -0.8811
DNW         H7     H   HNH1   0    .      -1.3445    1.4319   -0.0736
DNW         H8     H   HCR6   0    .       3.4773    1.3116   -0.0672
DNW         H9     H   HCR6   0    .       2.1019   -2.8087    0.0262
DNW         H10    H   HCR6   0    .      -0.2375   -2.0550   -0.0295
DNW         OXT    O   OC    -1    .      -4.2904   -2.0094   -0.8858
#
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
DNW   O5      N5    double        1.205 0.020     1.205
DNW   O52     N5    single        1.205 0.020     1.205
DNW   N5      C5    single        1.470 0.020     1.470
DNW   C5      C6    aromatic      1.421 0.020     1.421
DNW   C5      C4    aromatic      1.392 0.020     1.392
DNW   C6      C7    aromatic      1.364 0.020     1.364
DNW   C4      C3    aromatic      1.406 0.020     1.406
DNW   C7      C2    aromatic      1.449 0.020     1.449
DNW   C3      C2    aromatic      1.446 0.020     1.446
DNW   C3      N3    single        1.472 0.020     1.472
DNW   C2      N13   single        1.343 0.020     1.343
DNW   O3      N3    double        1.207 0.020     1.207
DNW   N3      O32   single        1.206 0.020     1.206
DNW   N13     CB    single        1.451 0.020     1.451
DNW   CA      C     single        1.574 0.020     1.574
DNW   CA      CB    single        1.539 0.020     1.539
DNW   CA      N     single        1.453 0.020     1.453
DNW   C       O     deloc         1.259 0.020     1.259
DNW   N       H1    single        0.890 0.020     1.040
DNW   N       H2    single        0.890 0.020     1.040
DNW   CA      H4    single        0.970 0.020     1.090
DNW   CB      H5    single        0.970 0.020     1.090
DNW   CB      H6    single        0.970 0.020     1.090
DNW   N13     H7    single        0.860 0.020     1.020
DNW   C4      H8    single        0.930 0.020     1.080
DNW   C6      H9    single        0.930 0.020     1.080
DNW   C7      H10   single        0.930 0.020     1.080
DNW   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
DNW   H2      N       H1          106.34 3.000
DNW   H2      N       CA          108.51 3.000
DNW   H1      N       CA          107.43 3.000
DNW   H4      CA      C           106.35 3.000
DNW   H4      CA      CB          108.94 3.000
DNW   C       CA      CB          106.11 3.000
DNW   H4      CA      N           107.43 3.000
DNW   CB      CA      N           112.67 3.000
DNW   C       CA      N           115.05 3.000
DNW   H6      CB      H5          108.36 3.000
DNW   H6      CB      N13         109.80 3.000
DNW   H5      CB      N13         108.76 3.000
DNW   H6      CB      CA          106.77 3.000
DNW   H5      CB      CA          109.40 3.000
DNW   N13     CB      CA          113.63 3.000
DNW   H7      N13     C2          120.86 3.000
DNW   H7      N13     CB          116.21 3.000
DNW   C2      N13     CB          122.90 3.000
DNW   C7      C2      C3          115.70 3.000
DNW   C3      C2      N13         124.17 3.000
DNW   C7      C2      N13         120.13 3.000
DNW   C4      C3      N3          116.30 3.000
DNW   N3      C3      C2          122.72 3.000
DNW   C4      C3      C2          120.98 3.000
DNW   O3      N3      O32         120.40 3.000
DNW   O32     N3      C3          121.06 3.000
DNW   O3      N3      C3          118.54 3.000
DNW   H8      C4      C5          119.79 3.000
DNW   H8      C4      C3          119.59 3.000
DNW   C5      C4      C3          120.62 3.000
DNW   C6      C5      N5          119.75 3.000
DNW   C6      C5      C4          119.90 3.000
DNW   N5      C5      C4          120.34 3.000
DNW   O52     N5      O5          121.26 3.000
DNW   O52     N5      C5          119.47 3.000
DNW   O5      N5      C5          119.28 3.000
DNW   H9      C6      C7          120.53 3.000
DNW   H9      C6      C5          119.33 3.000
DNW   C7      C6      C5          120.14 3.000
DNW   H10     C7      C6          118.87 3.000
DNW   H10     C7      C2          118.48 3.000
DNW   C6      C7      C2          122.64 3.000
DNW   OXT     C       O           126.03 3.000
DNW   OXT     C       CA          116.85 3.000
DNW   O       C       CA          117.11 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
DNW CONST_01       C5      C6      C7      C2            0.00   0.0 0
DNW CONST_02       C5      C4      C3      C2            1.12   0.0 0
DNW CONST_03       C6      C5      C4      C3            0.08   0.0 0
DNW CONST_04       C6      C7      C2      C3            1.12   0.0 0
DNW CONST_05       C7      C6      C5      C4           -0.64   0.0 0
DNW CONST_06       C7      C2      C3      C4           -1.67   0.0 0
DNW CONST_07       C6      C7      C2      N13        -178.43   0.0 0
DNW CONST_08       C4      C3      C2      N13         177.87   0.0 0
DNW CONST_09       N5      C5      C4      C3          179.90   0.0 0
DNW CONST_10       C5      C4      C3      N3         -178.85   0.0 0
DNW CONST_11       C7      C2      C3      N3          178.30   0.0 0
DNW CONST_12       C7      C6      C5      N5          179.53   0.0 0
DNW CONST_13       H9      C6      C7      C2          179.98   0.0 0
DNW CONST_14       H8      C4      C3      C2         -178.99   0.0 0
DNW CONST_15       H10     C7      C2      C3         -178.66   0.0 0
DNW CONST_16       C7      C2      N13     CB            0.76   0.0 0
DNW CONST_17       C3      C2      N13     CB         -178.75   0.0 0
DNW CONST_18       O3      N3      C3      C2          171.10   0.0 0
DNW CONST_19       O32     N3      C3      C2           -9.66   0.0 0
DNW CONST_20       C4      C3      N3      O32         170.31   0.0 0
DNW CONST_21       C4      C3      N3      O3           -8.93   0.0 0
DNW CONST_22       O5      N5      C5      C4          179.78   0.0 0
DNW CONST_23       O52     N5      C5      C4           -0.22   0.0 0
DNW CONST_24       C6      C5      N5      O5           -0.40   0.0 0
DNW CONST_25       C6      C5      N5      O52         179.60   0.0 0
DNW CONST_26       H7      N13     C2      C3           -0.70   0.0 0
DNW Var_01         C7      C2      N13     CB            0.76  30.0 2
DNW Var_02         O3      N3      C3      C2          171.10  30.0 2
DNW Var_03         O5      N5      C5      C4          179.78  30.0 2
DNW Var_04         C2      N13     CB      CA         -177.53  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
DNW chir_01   CA      C       CB      N     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
DNW plan-1    N13 0.020
DNW plan-1     C2 0.020
DNW plan-1     C3 0.020
DNW plan-1     N3 0.020
DNW plan-1     C4 0.020
DNW plan-1     C5 0.020
DNW plan-1     N5 0.020
DNW plan-1     C6 0.020
DNW plan-1     C7 0.020
DNW plan-1     H8 0.020
DNW plan-1     H9 0.020
DNW plan-1    H10 0.020
DNW plan-2     CB 0.020
DNW plan-2    N13 0.020
DNW plan-2     C2 0.020
DNW plan-2     H7 0.020
DNW plan-3     C3 0.020
DNW plan-3     N3 0.020
DNW plan-3    O32 0.020
DNW plan-3     O3 0.020
DNW plan-4     C5 0.020
DNW plan-4     N5 0.020
DNW plan-4     O5 0.020
DNW plan-4    O52 0.020
DNW plan-5     CA 0.020
DNW plan-5      C 0.020
DNW plan-5      O 0.020
DNW plan-5    OXT 0.020
