# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:20:06 2019
#
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S,3S)-3,7-diamino-2-hydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](N)[C@H](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
00V        00V '(2S,3S)-3,7-diamino-2-hydroxyheptanoic acid' ligand 27 12 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_00V
#
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
00V         C      C   CH1    0  -0.079    1.7267    0.5208    0.4267
00V         N      N   NH2    0  -0.336    0.7029   -1.7631    0.0859
00V         O      O   OH1    0  -0.370    1.5448    1.8655    0.0182
00V         CA     C   CH1    0  -0.045    0.5535   -0.3322   -0.1258
00V         CB     C   CH2    0  -0.150   -0.7544    0.2126    0.4664
00V         CD     C   CH2    0  -0.164   -3.2421    0.2992    0.2847
00V         CE     C   CH2    0  -0.085   -4.4586   -0.2572   -0.4518
00V         CG     C   CH2    0  -0.152   -1.9742   -0.3537   -0.2254
00V         CX     C   C      0   0.309    3.0939   -0.0353   -0.0441
00V         OX     O   O      0  -0.571    3.7458    0.6776   -0.8599
00V         NZ     N   NH2    0  -0.349   -5.7167    0.3240   -0.0379
00V         HN     H   HNH2   0   0.170    1.5657   -2.0606   -0.3424
00V         HO     H   HOH1   0   0.224    2.2164    2.0482   -0.6597
00V         HA     H   HCH1   0   0.089    0.5220   -0.1662   -1.2436
00V         HB     H   HCH2   0   0.066   -0.8025   -0.0119    1.5634
00V         HD     H   HCH2   0   0.071   -3.1782    1.4094    0.1365
00V         HDA    H   HCH2   0   0.086   -3.3454    0.1151    1.3856
00V         HE     H   HCH2   0   0.041   -4.2799   -0.1320   -1.5617
00V         HG     H   HCH2   0   0.074   -1.8851   -0.1898   -1.3318
00V         HNZ    H   HNH2   0   0.135   -5.6159    1.3033    0.1434
00V         H40    H   HCH1   0   0.078    1.6913    0.5272    1.5496
00V         H41    H   HCH2   0   0.093   -0.7352    1.3291    0.3515
00V         H42    H   HCH2   0   0.088   -4.5273   -1.3655   -0.2550
00V         H43    H   HCH2   0   0.091   -2.0273   -1.4613   -0.0590
00V         H44    H   HNH2   0   0.132   -6.4049    0.1997   -0.7536
00V         H2     H   HNH2   0   0.124    0.7938   -1.9399    1.0700
00V         OXT    O   OC    -1  -0.570    3.4782   -1.1496    0.4076
#
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
00V   C       CA    single        1.552 0.020     1.552
00V   C       H40   single        0.970 0.020     1.090
00V   N       HN    single        0.890 0.020     1.040
00V   O       C     single        1.417 0.020     1.417
00V   O       HO    single        0.850 0.020     0.980
00V   CA      N     single        1.454 0.020     1.454
00V   CA      CB    single        1.536 0.020     1.536
00V   CA      HA    single        0.970 0.020     1.090
00V   CB      CG    single        1.512 0.020     1.512
00V   CB      HB    single        0.970 0.020     1.090
00V   CD      CE    single        1.527 0.020     1.527
00V   CD      HD    single        0.970 0.020     1.090
00V   CD      HDA   single        0.970 0.020     1.090
00V   CE      NZ    single        1.446 0.020     1.446
00V   CE      HE    single        0.970 0.020     1.090
00V   CG      CD    single        1.515 0.020     1.515
00V   CG      HG    single        0.970 0.020     1.090
00V   CX      C     single        1.549 0.020     1.549
00V   CX      OX    deloc         1.264 0.020     1.264
00V   NZ      HNZ   single        0.890 0.020     1.040
00V   CB      H41   single        0.970 0.020     1.090
00V   CE      H42   single        0.970 0.020     1.090
00V   CG      H43   single        0.970 0.020     1.090
00V   NZ      H44   single        0.890 0.020     1.040
00V   N       H2    single        0.890 0.020     1.040
00V   CX      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
00V   H40     C       CX          109.48 3.000
00V   CX      C       CA          111.20 3.000
00V   H40     C       CA          109.58 3.000
00V   CX      C       O           111.49 3.000
00V   H40     C       O           106.18 3.000
00V   CA      C       O           108.78 3.000
00V   H2      N       HN          106.67 3.000
00V   H2      N       CA          108.98 3.000
00V   HN      N       CA          108.45 3.000
00V   HO      O       C           106.90 3.000
00V   HA      CA      CB          107.78 3.000
00V   HA      CA      N           106.93 3.000
00V   CB      CA      N           112.36 3.000
00V   HA      CA      C           107.00 3.000
00V   CB      CA      C           108.15 3.000
00V   N       CA      C           114.29 3.000
00V   H41     CB      HB          107.47 3.000
00V   H41     CB      CG          109.84 3.000
00V   HB      CB      CG          109.76 3.000
00V   H41     CB      CA          107.39 3.000
00V   HB      CB      CA          110.05 3.000
00V   CG      CB      CA          112.19 3.000
00V   HDA     CD      HD          107.31 3.000
00V   HDA     CD      CG          109.70 3.000
00V   HD      CD      CG          109.54 3.000
00V   CG      CD      CE          110.33 3.000
00V   HDA     CD      CE          109.91 3.000
00V   HD      CD      CE          110.01 3.000
00V   H42     CE      HE          106.83 3.000
00V   H42     CE      NZ          106.98 3.000
00V   HE      CE      NZ          111.94 3.000
00V   H42     CE      CD          108.81 3.000
00V   HE      CE      CD          107.88 3.000
00V   NZ      CE      CD          114.12 3.000
00V   H43     CG      HG          107.12 3.000
00V   H43     CG      CD          109.64 3.000
00V   HG      CG      CD          109.61 3.000
00V   H43     CG      CB          109.89 3.000
00V   HG      CG      CB          109.41 3.000
00V   CD      CG      CB          111.09 3.000
00V   OXT     CX      OX          124.86 3.000
00V   OXT     CX      C           118.47 3.000
00V   OX      CX      C           116.66 3.000
00V   H44     NZ      HNZ         108.68 3.000
00V   H44     NZ      CE          110.11 3.000
00V   HNZ     NZ      CE          110.93 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
00V Var_01         CD      CG      CB      CA         -174.47  30.0 3
00V Var_02         CE      CD      CG      CB          178.44  30.0 3
00V Var_03         NZ      CE      CD      CG         -179.30  30.0 3
00V Var_04         HNZ     NZ      CE      CD           38.19  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
00V chir_01   C       CA      O       CX    positiv
00V chir_02   CA      N       CB      C     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
00V plan-1      C 0.020
00V plan-1     CX 0.020
00V plan-1     OX 0.020
00V plan-1    OXT 0.020
