# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 18:16:50 2016
#
#   Inital geometry file: a 105 line input string
#   Ligand name: N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@H](CCCCNCc1cnc2N=C(N)NC(=O)c2n1)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
KFP        KFP 'N~6~-[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]-D-lysine' ligand 41 23 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_KFP
#
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
KFP         O      O   O      0    .       8.7408   -0.7615   -1.0098
KFP         C      C   C      0    .       7.7986    0.0504   -0.7818
KFP         CA     C   CH1    0    .       6.7007   -0.3694    0.2528
KFP         N      N   NH2    0    .       6.8859   -1.7011    0.8172
KFP         CB     C   CH2    0    .       5.3329   -0.1740   -0.4019
KFP         CAI    C   CH2    0    .       4.1962   -0.2682    0.5924
KFP         CAH    C   CH2    0    .       2.8626   -0.0117   -0.0791
KFP         CAJ    C   CH2    0    .       1.7237   -0.2055    0.9191
KFP         NAL    N   NH1    0    .       0.4018   -0.0149    0.3447
KFP         CAF    C   CH2    0    .      -0.6307   -0.7298    1.0650
KFP         C6     C   C      0    .      -1.9982   -0.5531    0.4421
KFP         N5     N   N      0    .      -3.0078   -0.0504    1.1650
KFP         C4A    C   CR6    0    .      -4.2159    0.0497    0.5425
KFP         C4     C   CR6    0    .      -5.3660    0.5963    1.3038
KFP         O4     O   O      0    .      -5.3644    0.9708    2.4846
KFP         N3     N   NR16   0    .      -6.5820    0.6844    0.5974
KFP         C2     C   CR6    0    .      -6.6765    0.3018   -0.7553
KFP         N2     N   NH2    0    .      -7.9084    0.5535   -1.4110
KFP         N1     N   N      0    .      -5.6648   -0.2302   -1.4570
KFP         C8A    C   CR6    0    .      -4.4215   -0.3425   -0.8285
KFP         N8     N   N      0    .      -3.3633   -0.8627   -1.5576
KFP         C7     C   C1     0    .      -2.1993   -0.9570   -0.9247
KFP         H2     H   HCH1   0    .       6.7843    0.3555    1.1148
KFP         H3     H   HNH2   0    .       6.6766   -2.3783    0.1045
KFP         H4     H   HNH2   0    .       7.8681   -1.8029    1.0174
KFP         H6     H   HCH2   0    .       5.3410    0.8403   -0.8845
KFP         H7     H   HCH2   0    .       5.1859   -0.9313   -1.2155
KFP         H8     H   HCH2   0    .       4.1895   -1.2844    1.0673
KFP         H9     H   HCH2   0    .       4.3528    0.4794    1.4137
KFP         H10    H   HCH2   0    .       2.8404    1.0310   -0.4901
KFP         H11    H   HCH2   0    .       2.7401   -0.7152   -0.9446
KFP         H12    H   HCH2   0    .       1.8325   -1.2308    1.3839
KFP         H13    H   HCH2   0    .       1.8290    0.5486    1.7500
KFP         H14    H   HNH1   0    .       0.3973   -0.2638   -0.6273
KFP         H16    H   HCH2   0    .      -0.4451   -1.8469    1.1123
KFP         H17    H   HCH2   0    .      -0.6283   -0.3444    2.1257
KFP         H18    H   HNR6   0    .      -7.3583    1.1000    1.0643
KFP         H19    H   HNH2   0    .      -8.7178    0.3288   -0.8751
KFP         H20    H   HNH2   0    .      -7.9446    0.2125   -2.3495
KFP         H21    H   H      0    .      -1.3624   -1.3765   -1.5139
KFP         OXT    O   OC    -1    .       7.6907    1.1877   -1.3175
#
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
KFP   N       CA    single        1.458 0.020     1.458
KFP   CA      CB    single        1.529 0.020     1.529
KFP   CA      C     single        1.566 0.020     1.566
KFP   CB      CAI   single        1.513 0.020     1.513
KFP   O4      C4    double        1.239 0.020     1.239
KFP   C       O     deloc         1.265 0.020     1.265
KFP   C4      N3    single        1.409 0.020     1.409
KFP   C4      C4A   single        1.484 0.020     1.484
KFP   CAI     CAH   single        1.515 0.020     1.515
KFP   N3      C2    single        1.409 0.020     1.409
KFP   CAH     CAJ   single        1.527 0.020     1.527
KFP   N5      C4A   aromatic      1.363 0.020     1.363
KFP   N5      C6    aromatic      1.340 0.020     1.340
KFP   C4A     C8A   aromatic      1.441 0.020     1.441
KFP   C2      N2    single        1.418 0.020     1.418
KFP   C2      N1    double        1.341 0.020     1.341
KFP   CAF     C6    single        1.513 0.020     1.513
KFP   CAF     NAL   single        1.448 0.020     1.448
KFP   C6      C7    aromatic      1.439 0.020     1.439
KFP   C8A     N1    single        1.398 0.020     1.398
KFP   C8A     N8    aromatic      1.386 0.020     1.386
KFP   NAL     CAJ   single        1.454 0.020     1.454
KFP   C7      N8    aromatic      1.328 0.020     1.328
KFP   CA      H2    single        0.970 0.020     1.090
KFP   N       H3    single        0.890 0.020     1.040
KFP   N       H4    single        0.890 0.020     1.040
KFP   CB      H6    single        0.970 0.020     1.090
KFP   CB      H7    single        0.970 0.020     1.090
KFP   CAI     H8    single        0.970 0.020     1.090
KFP   CAI     H9    single        0.970 0.020     1.090
KFP   CAH     H10   single        0.970 0.020     1.090
KFP   CAH     H11   single        0.970 0.020     1.090
KFP   CAJ     H12   single        0.970 0.020     1.090
KFP   CAJ     H13   single        0.970 0.020     1.090
KFP   NAL     H14   single        0.890 0.020     1.040
KFP   CAF     H16   single        0.970 0.020     1.090
KFP   CAF     H17   single        0.970 0.020     1.090
KFP   N3      H18   single        0.860 0.020     1.020
KFP   N2      H19   single        0.890 0.020     1.040
KFP   N2      H20   single        0.890 0.020     1.040
KFP   C7      H21   single        0.930 0.020     1.080
KFP   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
KFP   OXT     C       CA          117.53 3.000
KFP   OXT     C       O           124.47 3.000
KFP   CA      C       O           118.00 3.000
KFP   H2      CA      CB          108.13 3.000
KFP   H2      CA      N           106.34 3.000
KFP   CB      CA      N           113.33 3.000
KFP   H2      CA      C           106.28 3.000
KFP   CB      CA      C           108.06 3.000
KFP   N       CA      C           114.30 3.000
KFP   H4      N       H3          106.00 3.000
KFP   H4      N       CA          107.04 3.000
KFP   H3      N       CA          108.33 3.000
KFP   H7      CB      H6          107.40 3.000
KFP   H7      CB      CAI         109.65 3.000
KFP   H6      CB      CAI         110.12 3.000
KFP   H7      CB      CA          109.99 3.000
KFP   H6      CB      CA          107.03 3.000
KFP   CAI     CB      CA          112.50 3.000
KFP   H9      CAI     H8          107.14 3.000
KFP   H9      CAI     CAH         109.55 3.000
KFP   H8      CAI     CAH         109.62 3.000
KFP   H9      CAI     CB          109.56 3.000
KFP   H8      CAI     CB          109.82 3.000
KFP   CAH     CAI     CB          111.07 3.000
KFP   H11     CAH     H10         107.35 3.000
KFP   H11     CAH     CAJ         110.08 3.000
KFP   H10     CAH     CAJ         110.05 3.000
KFP   H11     CAH     CAI         109.38 3.000
KFP   H10     CAH     CAI         109.72 3.000
KFP   CAJ     CAH     CAI         110.20 3.000
KFP   H13     CAJ     H12         107.13 3.000
KFP   H13     CAJ     NAL         106.77 3.000
KFP   H12     CAJ     NAL         111.63 3.000
KFP   H13     CAJ     CAH         109.12 3.000
KFP   H12     CAJ     CAH         108.18 3.000
KFP   NAL     CAJ     CAH         113.79 3.000
KFP   H14     NAL     CAF         110.87 3.000
KFP   H14     NAL     CAJ         110.75 3.000
KFP   CAF     NAL     CAJ         112.78 3.000
KFP   H17     CAF     H16         107.27 3.000
KFP   H17     CAF     C6          110.42 3.000
KFP   H16     CAF     C6          106.28 3.000
KFP   H17     CAF     NAL         107.31 3.000
KFP   H16     CAF     NAL         113.00 3.000
KFP   C6      CAF     NAL         112.47 3.000
KFP   C7      C6      N5          120.83 3.000
KFP   C7      C6      CAF         118.97 3.000
KFP   N5      C6      CAF         120.19 3.000
KFP   C4A     N5      C6          116.69 3.000
KFP   C8A     C4A     C4          118.56 3.000
KFP   C8A     C4A     N5          122.77 3.000
KFP   C4      C4A     N5          118.67 3.000
KFP   N3      C4      O4          117.39 3.000
KFP   N3      C4      C4A         115.76 3.000
KFP   O4      C4      C4A         126.84 3.000
KFP   H18     N3      C2          120.72 3.000
KFP   H18     N3      C4          117.60 3.000
KFP   C2      N3      C4          121.49 3.000
KFP   N1      C2      N2          118.93 3.000
KFP   N1      C2      N3          124.02 3.000
KFP   N2      C2      N3          117.00 3.000
KFP   H20     N2      H19         113.50 3.000
KFP   H20     N2      C2          113.90 3.000
KFP   H19     N2      C2          114.64 3.000
KFP   C8A     N1      C2          117.88 3.000
KFP   N8      C8A     N1          118.21 3.000
KFP   N8      C8A     C4A         119.58 3.000
KFP   N1      C8A     C4A         122.20 3.000
KFP   C7      N8      C8A         116.42 3.000
KFP   H21     C7      N8          115.86 3.000
KFP   H21     C7      C6          120.44 3.000
KFP   N8      C7      C6          123.71 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
KFP CONST_01       C8A     C4A     N5      C6           -0.75   0.0 0
KFP CONST_02       C8A     N8      C7      C6           -0.06   0.0 0
KFP CONST_03       N8      C8A     C4A     N5            0.89   0.0 0
KFP CONST_04       N8      C7      C6      N5            0.19   0.0 0
KFP CONST_05       C7      C6      N5      C4A           0.23   0.0 0
KFP CONST_06       C7      N8      C8A     C4A          -0.44   0.0 0
KFP CONST_07       C2      N3      C4      C4A          -1.37   0.0 0
KFP CONST_08       N1      C2      N3      C4            3.45   0.0 0
KFP CONST_09       C8A     N1      C2      N3           -3.70   0.0 0
KFP CONST_10       C4A     N5      C6      CAF        -178.56   0.0 0
KFP CONST_11       N8      C7      C6      CAF         178.98   0.0 0
KFP CONST_12       N2      C2      N3      C4         -173.88   0.0 0
KFP CONST_13       C2      N3      C4      O4          179.00   0.0 0
KFP CONST_14       C8A     N1      C2      N2          173.58   0.0 0
KFP CONST_15       H21     C7      C6      N5         -179.66   0.0 0
KFP CONST_16       H18     N3      C4      C4A        -176.29   0.0 0
KFP CONST_17       H19     N2      C2      N3          -43.24   0.0 0
KFP CONST_18       H20     N2      C2      N3         -176.34   0.0 0
KFP Var_01         N5      C6      CAF     NAL        -122.44  30.0 2
KFP Var_02         C6      CAF     NAL     CAJ        -178.64  30.0 2
KFP Var_03         CAH     CAI     CB      CA          177.59  30.0 3
KFP Var_04         CAJ     CAH     CAI     CB          176.13  30.0 3
KFP Var_05         NAL     CAJ     CAH     CAI        -178.35  30.0 3
KFP Var_06         CAF     NAL     CAJ     CAH         154.86  30.0 2
#
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
KFP chir_01   CA      N       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
KFP plan-1    CAF 0.020
KFP plan-1     C6 0.020
KFP plan-1     N5 0.020
KFP plan-1    C4A 0.020
KFP plan-1     C4 0.020
KFP plan-1     O4 0.020
KFP plan-1     N3 0.020
KFP plan-1     C2 0.020
KFP plan-1     N2 0.020
KFP plan-1     N1 0.020
KFP plan-1    C8A 0.020
KFP plan-1     N8 0.020
KFP plan-1     C7 0.020
KFP plan-1    H18 0.020
KFP plan-1    H19 0.020
KFP plan-1    H20 0.020
KFP plan-1    H21 0.020
KFP plan-2      O 0.020
KFP plan-2      C 0.020
KFP plan-2     CA 0.020
KFP plan-2    OXT 0.020
