global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
NLH      NLH '(2R,5S)-5-amino-2-butyl-4,4-dihydrox' non-polymer        44  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLH
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 NLH           O      O    OC       -0.500      0.000    0.000    0.000
 NLH           C      C    C         0.000     -0.825    0.099   -0.936
 NLH           OC     O    OC       -0.500     -0.425    0.315   -2.101
 NLH           CJ     C    CH1       0.000     -2.300   -0.043   -0.659
 NLH           HJ     H    H         0.000     -2.811   -0.390   -1.568
 NLH           CL     C    CH2       0.000     -2.872    1.312   -0.237
 NLH           HL     H    H         0.000     -2.332    1.678    0.639
 NLH           HLA    H    H         0.000     -3.929    1.199    0.010
 NLH           CX     C    CH2       0.000     -2.719    2.310   -1.387
 NLH           HX     H    H         0.000     -3.259    1.943   -2.262
 NLH           HXA    H    H         0.000     -1.661    2.421   -1.634
 NLH           CV     C    CH2       0.000     -3.291    3.665   -0.964
 NLH           HV     H    H         0.000     -2.750    4.031   -0.090
 NLH           HVA    H    H         0.000     -4.348    3.552   -0.716
 NLH           CY     C    CH3       0.000     -3.139    4.663   -2.115
 NLH           HYB    H    H         0.000     -3.663    4.309   -2.966
 NLH           HYA    H    H         0.000     -3.536    5.603   -1.826
 NLH           HY     H    H         0.000     -2.113    4.775   -2.357
 NLH           CZ     C    CH2       0.000     -2.511   -1.059    0.465
 NLH           HZ     H    H         0.000     -2.107   -0.659    1.398
 NLH           HZA    H    H         0.000     -1.997   -1.989    0.216
 NLH           CW     C    CT        0.000     -4.009   -1.330    0.632
 NLH           OA     O    OH1       0.000     -4.567   -1.709   -0.628
 NLH           HOA    H    H         0.000     -4.135   -2.515   -0.941
 NLH           OB     O    OH1       0.000     -4.657   -0.146    1.103
 NLH           HOB    H    H         0.000     -4.279    0.111    1.955
 NLH           CA     C    CH1       0.000     -4.213   -2.459    1.642
 NLH           HA     H    H         0.000     -3.714   -3.369    1.280
 NLH           N      N    NH2       0.000     -3.639   -2.069    2.937
 NLH           HNA    H    H         0.000     -2.897   -2.619    3.354
 NLH           HN     H    H         0.000     -3.981   -1.247    3.421
 NLH           CB     C    CH2       0.000     -5.710   -2.731    1.809
 NLH           HB     H    H         0.000     -6.153   -2.933    0.832
 NLH           HBA    H    H         0.000     -6.190   -1.855    2.252
 NLH           CG     C    CH2       0.000     -5.911   -3.941    2.722
 NLH           HG     H    H         0.000     -5.465   -3.738    3.699
 NLH           HGA    H    H         0.000     -5.429   -4.815    2.279
 NLH           CD     C    CH2       0.000     -7.408   -4.211    2.889
 NLH           HD     H    H         0.000     -7.852   -4.414    1.912
 NLH           HDA    H    H         0.000     -7.888   -3.336    3.331
 NLH           CE     C    CH3       0.000     -7.608   -5.422    3.803
 NLH           HEB    H    H         0.000     -8.644   -5.613    3.920
 NLH           HEA    H    H         0.000     -7.141   -6.273    3.376
 NLH           HE     H    H         0.000     -7.178   -5.227    4.753
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 NLH      O      n/a    C      START
 NLH      C      O      CJ     .
 NLH      OC     C      .      .
 NLH      CJ     C      CZ     .
 NLH      HJ     CJ     .      .
 NLH      CL     CJ     CX     .
 NLH      HL     CL     .      .
 NLH      HLA    CL     .      .
 NLH      CX     CL     CV     .
 NLH      HX     CX     .      .
 NLH      HXA    CX     .      .
 NLH      CV     CX     CY     .
 NLH      HV     CV     .      .
 NLH      HVA    CV     .      .
 NLH      CY     CV     HY     .
 NLH      HYB    CY     .      .
 NLH      HYA    CY     .      .
 NLH      HY     CY     .      .
 NLH      CZ     CJ     CW     .
 NLH      HZ     CZ     .      .
 NLH      HZA    CZ     .      .
 NLH      CW     CZ     CA     .
 NLH      OA     CW     HOA    .
 NLH      HOA    OA     .      .
 NLH      OB     CW     HOB    .
 NLH      HOB    OB     .      .
 NLH      CA     CW     CB     .
 NLH      HA     CA     .      .
 NLH      N      CA     HN     .
 NLH      HNA    N      .      .
 NLH      HN     N      .      .
 NLH      CB     CA     CG     .
 NLH      HB     CB     .      .
 NLH      HBA    CB     .      .
 NLH      CG     CB     CD     .
 NLH      HG     CG     .      .
 NLH      HGA    CG     .      .
 NLH      CD     CG     CE     .
 NLH      HD     CD     .      .
 NLH      HDA    CD     .      .
 NLH      CE     CD     HE     .
 NLH      HEB    CE     .      .
 NLH      HEA    CE     .      .
 NLH      HE     CE     .      END
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
 NLH      OC     C         deloc       1.250    0.020
 NLH      N      CA        single      1.450    0.020
 NLH      HN     N         single      1.010    0.020
 NLH      HNA    N         single      1.010    0.020
 NLH      CB     CA        single      1.524    0.020
 NLH      CA     CW        single      1.524    0.020
 NLH      HA     CA        single      1.099    0.020
 NLH      CG     CB        single      1.524    0.020
 NLH      HB     CB        single      1.092    0.020
 NLH      HBA    CB        single      1.092    0.020
 NLH      CD     CG        single      1.524    0.020
 NLH      HG     CG        single      1.092    0.020
 NLH      HGA    CG        single      1.092    0.020
 NLH      CE     CD        single      1.513    0.020
 NLH      HD     CD        single      1.092    0.020
 NLH      HDA    CD        single      1.092    0.020
 NLH      HE     CE        single      1.059    0.020
 NLH      HEA    CE        single      1.059    0.020
 NLH      HEB    CE        single      1.059    0.020
 NLH      OA     CW        single      1.432    0.020
 NLH      OB     CW        single      1.432    0.020
 NLH      CW     CZ        single      1.524    0.020
 NLH      HOA    OA        single      0.967    0.020
 NLH      HOB    OB        single      0.967    0.020
 NLH      CZ     CJ        single      1.524    0.020
 NLH      HZ     CZ        single      1.092    0.020
 NLH      HZA    CZ        single      1.092    0.020
 NLH      CL     CJ        single      1.524    0.020
 NLH      CJ     C         single      1.500    0.020
 NLH      HJ     CJ        single      1.099    0.020
 NLH      CX     CL        single      1.524    0.020
 NLH      HL     CL        single      1.092    0.020
 NLH      HLA    CL        single      1.092    0.020
 NLH      CV     CX        single      1.524    0.020
 NLH      HX     CX        single      1.092    0.020
 NLH      HXA    CX        single      1.092    0.020
 NLH      CY     CV        single      1.513    0.020
 NLH      HV     CV        single      1.092    0.020
 NLH      HVA    CV        single      1.092    0.020
 NLH      HY     CY        single      1.059    0.020
 NLH      HYA    CY        single      1.059    0.020
 NLH      HYB    CY        single      1.059    0.020
 NLH      C      O         deloc       1.250    0.020
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
 NLH      O      C      OC      123.000    3.000
 NLH      O      C      CJ      118.500    3.000
 NLH      OC     C      CJ      118.500    3.000
 NLH      C      CJ     HJ      108.810    3.000
 NLH      C      CJ     CL      109.470    3.000
 NLH      C      CJ     CZ      109.470    3.000
 NLH      HJ     CJ     CL      108.340    3.000
 NLH      HJ     CJ     CZ      108.340    3.000
 NLH      CL     CJ     CZ      109.470    3.000
 NLH      CJ     CL     HL      109.470    3.000
 NLH      CJ     CL     HLA     109.470    3.000
 NLH      CJ     CL     CX      111.000    3.000
 NLH      HL     CL     HLA     107.900    3.000
 NLH      HL     CL     CX      109.470    3.000
 NLH      HLA    CL     CX      109.470    3.000
 NLH      CL     CX     HX      109.470    3.000
 NLH      CL     CX     HXA     109.470    3.000
 NLH      CL     CX     CV      111.000    3.000
 NLH      HX     CX     HXA     107.900    3.000
 NLH      HX     CX     CV      109.470    3.000
 NLH      HXA    CX     CV      109.470    3.000
 NLH      CX     CV     HV      109.470    3.000
 NLH      CX     CV     HVA     109.470    3.000
 NLH      CX     CV     CY      111.000    3.000
 NLH      HV     CV     HVA     107.900    3.000
 NLH      HV     CV     CY      109.470    3.000
 NLH      HVA    CV     CY      109.470    3.000
 NLH      CV     CY     HYB     109.470    3.000
 NLH      CV     CY     HYA     109.470    3.000
 NLH      CV     CY     HY      109.470    3.000
 NLH      HYB    CY     HYA     109.470    3.000
 NLH      HYB    CY     HY      109.470    3.000
 NLH      HYA    CY     HY      109.470    3.000
 NLH      CJ     CZ     HZ      109.470    3.000
 NLH      CJ     CZ     HZA     109.470    3.000
 NLH      CJ     CZ     CW      111.000    3.000
 NLH      HZ     CZ     HZA     107.900    3.000
 NLH      HZ     CZ     CW      109.470    3.000
 NLH      HZA    CZ     CW      109.470    3.000
 NLH      CZ     CW     OA      109.470    3.000
 NLH      CZ     CW     OB      109.470    3.000
 NLH      CZ     CW     CA      111.000    3.000
 NLH      OA     CW     OB      109.470    3.000
 NLH      OA     CW     CA      109.470    3.000
 NLH      OB     CW     CA      109.470    3.000
 NLH      CW     OA     HOA     109.470    3.000
 NLH      CW     OB     HOB     109.470    3.000
 NLH      CW     CA     HA      108.340    3.000
 NLH      CW     CA     N       109.500    3.000
 NLH      CW     CA     CB      111.000    3.000
 NLH      HA     CA     N       109.470    3.000
 NLH      HA     CA     CB      108.340    3.000
 NLH      N      CA     CB      109.470    3.000
 NLH      CA     N      HNA     120.000    3.000
 NLH      CA     N      HN      120.000    3.000
 NLH      HNA    N      HN      120.000    3.000
 NLH      CA     CB     HB      109.470    3.000
 NLH      CA     CB     HBA     109.470    3.000
 NLH      CA     CB     CG      111.000    3.000
 NLH      HB     CB     HBA     107.900    3.000
 NLH      HB     CB     CG      109.470    3.000
 NLH      HBA    CB     CG      109.470    3.000
 NLH      CB     CG     HG      109.470    3.000
 NLH      CB     CG     HGA     109.470    3.000
 NLH      CB     CG     CD      111.000    3.000
 NLH      HG     CG     HGA     107.900    3.000
 NLH      HG     CG     CD      109.470    3.000
 NLH      HGA    CG     CD      109.470    3.000
 NLH      CG     CD     HD      109.470    3.000
 NLH      CG     CD     HDA     109.470    3.000
 NLH      CG     CD     CE      111.000    3.000
 NLH      HD     CD     HDA     107.900    3.000
 NLH      HD     CD     CE      109.470    3.000
 NLH      HDA    CD     CE      109.470    3.000
 NLH      CD     CE     HEB     109.470    3.000
 NLH      CD     CE     HEA     109.470    3.000
 NLH      CD     CE     HE      109.470    3.000
 NLH      HEB    CE     HEA     109.470    3.000
 NLH      HEB    CE     HE      109.470    3.000
 NLH      HEA    CE     HE      109.470    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
 NLH      var_1    O      C      CJ     CZ       -33.964   20.000   3
 NLH      var_2    C      CJ     CL     CX        62.671   20.000   3
 NLH      var_3    CJ     CL     CX     CV      -179.973   20.000   3
 NLH      var_4    CL     CX     CV     CY      -179.932   20.000   3
 NLH      var_5    CX     CV     CY     HY       -60.075   20.000   3
 NLH      var_6    C      CJ     CZ     CW      -173.194   20.000   3
 NLH      var_7    CJ     CZ     CW     CA       173.600   20.000   1
 NLH      var_8    CZ     CW     OA     HOA       60.694   20.000   1
 NLH      var_9    CZ     CW     OB     HOB      -59.958   20.000   1
 NLH      var_10   CZ     CW     CA     CB       179.981   20.000   1
 NLH      var_11   CW     CA     N      HN        59.990   20.000   1
 NLH      var_12   CW     CA     CB     CG       174.968   20.000   3
 NLH      var_13   CA     CB     CG     CD       179.984   20.000   3
 NLH      var_14   CB     CG     CD     CE      -179.978   20.000   3
 NLH      var_15   CG     CD     CE     HE        60.058   20.000   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
 NLH      chir_01  CA     N      CB     CW        negativ
 NLH      chir_02  CW     CA     OA     OB        negativ
 NLH      chir_03  CJ     CZ     CL     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
 NLH      plan-1    N         0.020
 NLH      plan-1    CA        0.020
 NLH      plan-1    HN        0.020
 NLH      plan-1    HNA       0.020
 NLH      plan-2    C         0.020
 NLH      plan-2    OC        0.020
 NLH      plan-2    CJ        0.020
 NLH      plan-2    O         0.020
# ------------------------------------------------------
