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
ALH      ALH '6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE  ' non-polymer        37  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALH
#
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
 ALH           OAO    O    OH1       0.000      0.000    0.000    0.000
 ALH           HAO    H    H         0.000      0.308    0.733   -0.550
 ALH           CAN    C    CR6       0.000     -1.358    0.005    0.040
 ALH           CAF    C    CR16      0.000     -2.018    0.722    1.030
 ALH           HAF    H    H         0.000     -1.449    1.271    1.770
 ALH           CAE    C    CR16      0.000     -3.396    0.735    1.071
 ALH           HAE    H    H         0.000     -3.910    1.301    1.838
 ALH           CAM    C    CR6       0.000     -4.127    0.018    0.123
 ALH           CAT    C    CR16      0.000     -3.460   -0.700   -0.870
 ALH           HAT    H    H         0.000     -4.024   -1.254   -1.611
 ALH           CAU    C    CR16      0.000     -2.082   -0.703   -0.909
 ALH           HAU    H    H         0.000     -1.564   -1.259   -1.680
 ALH           CAL    C    CR5       0.000     -5.604    0.023    0.167
 ALH           CAK    C    CR5       0.000     -6.360   -0.417    1.204
 ALH           CAG    C    CH2       0.000     -5.843   -0.994    2.496
 ALH           HAG1   H    H         0.000     -4.890   -1.495    2.316
 ALH           HAG2   H    H         0.000     -6.565   -1.715    2.886
 ALH           CAD    C    CH2       0.000     -5.645    0.132    3.514
 ALH           HAD1   H    H         0.000     -6.599    0.634    3.691
 ALH           HAD2   H    H         0.000     -4.924    0.853    3.122
 ALH           CAC    C    CH2       0.000     -5.123   -0.452    4.827
 ALH           HAC1   H    H         0.000     -4.170   -0.954    4.646
 ALH           HAC2   H    H         0.000     -5.845   -1.173    5.215
 ALH           CAB    C    CH3       0.000     -4.924    0.673    5.844
 ALH           HAB3   H    H         0.000     -4.224    1.374    5.468
 ALH           HAB2   H    H         0.000     -5.849    1.161    6.021
 ALH           HAB1   H    H         0.000     -4.561    0.270    6.755
 ALH           CAJ    C    CR56      0.000     -7.720   -0.244    0.851
 ALH           CAR    C    CR56      0.000     -7.738    0.326   -0.440
 ALH           NAS    N    NR15      0.000     -6.429    0.478   -0.837
 ALH           HAS    H    H         0.000     -6.114    0.872   -1.747
 ALH           NAI    N    NRD6      0.000     -8.869   -0.493    1.478
 ALH           CAH    C    CR16      0.000    -10.012   -0.213    0.885
 ALH           HAH    H    H         0.000    -10.946   -0.418    1.393
 ALH           CAP    C    CR16      0.000    -10.027    0.342   -0.385
 ALH           HAP    H    H         0.000    -10.973    0.566   -0.862
 ALH           NAQ    N    NRD6      0.000     -8.897    0.600   -1.018
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
 ALH      OAO    n/a    CAN    START
 ALH      HAO    OAO    .      .
 ALH      CAN    OAO    CAF    .
 ALH      CAF    CAN    CAE    .
 ALH      HAF    CAF    .      .
 ALH      CAE    CAF    CAM    .
 ALH      HAE    CAE    .      .
 ALH      CAM    CAE    CAL    .
 ALH      CAT    CAM    CAU    .
 ALH      HAT    CAT    .      .
 ALH      CAU    CAT    HAU    .
 ALH      HAU    CAU    .      .
 ALH      CAL    CAM    CAK    .
 ALH      CAK    CAL    CAJ    .
 ALH      CAG    CAK    CAD    .
 ALH      HAG1   CAG    .      .
 ALH      HAG2   CAG    .      .
 ALH      CAD    CAG    CAC    .
 ALH      HAD1   CAD    .      .
 ALH      HAD2   CAD    .      .
 ALH      CAC    CAD    CAB    .
 ALH      HAC1   CAC    .      .
 ALH      HAC2   CAC    .      .
 ALH      CAB    CAC    HAB1   .
 ALH      HAB3   CAB    .      .
 ALH      HAB2   CAB    .      .
 ALH      HAB1   CAB    .      .
 ALH      CAJ    CAK    NAI    .
 ALH      CAR    CAJ    NAS    .
 ALH      NAS    CAR    HAS    .
 ALH      HAS    NAS    .      .
 ALH      NAI    CAJ    CAH    .
 ALH      CAH    NAI    CAP    .
 ALH      HAH    CAH    .      .
 ALH      CAP    CAH    NAQ    .
 ALH      HAP    CAP    .      .
 ALH      NAQ    CAP    .      END
 ALH      CAN    CAU    .    ADD
 ALH      CAL    NAS    .    ADD
 ALH      CAR    NAQ    .    ADD
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
 ALH      CAN    OAO       single      1.362    0.020
 ALH      HAO    OAO       single      0.967    0.020
 ALH      CAN    CAU       double      1.390    0.020
 ALH      CAF    CAN       single      1.390    0.020
 ALH      CAU    CAT       single      1.390    0.020
 ALH      HAU    CAU       single      1.083    0.020
 ALH      CAT    CAM       double      1.390    0.020
 ALH      HAT    CAT       single      1.083    0.020
 ALH      CAM    CAE       single      1.390    0.020
 ALH      CAL    CAM       single      1.490    0.020
 ALH      CAE    CAF       double      1.390    0.020
 ALH      HAE    CAE       single      1.083    0.020
 ALH      HAF    CAF       single      1.083    0.020
 ALH      CAL    NAS       single      1.340    0.020
 ALH      CAK    CAL       double      1.490    0.020
 ALH      NAS    CAR       single      1.340    0.020
 ALH      HAS    NAS       single      1.040    0.020
 ALH      CAR    NAQ       double      1.355    0.020
 ALH      CAR    CAJ       single      1.490    0.020
 ALH      NAQ    CAP       single      1.337    0.020
 ALH      NAI    CAJ       double      1.355    0.020
 ALH      CAJ    CAK       single      1.490    0.020
 ALH      CAH    NAI       single      1.337    0.020
 ALH      CAP    CAH       double      1.390    0.020
 ALH      HAH    CAH       single      1.083    0.020
 ALH      HAP    CAP       single      1.083    0.020
 ALH      CAG    CAK       single      1.510    0.020
 ALH      CAD    CAG       single      1.524    0.020
 ALH      HAG1   CAG       single      1.092    0.020
 ALH      HAG2   CAG       single      1.092    0.020
 ALH      CAC    CAD       single      1.524    0.020
 ALH      HAD1   CAD       single      1.092    0.020
 ALH      HAD2   CAD       single      1.092    0.020
 ALH      CAB    CAC       single      1.513    0.020
 ALH      HAC1   CAC       single      1.092    0.020
 ALH      HAC2   CAC       single      1.092    0.020
 ALH      HAB1   CAB       single      1.059    0.020
 ALH      HAB2   CAB       single      1.059    0.020
 ALH      HAB3   CAB       single      1.059    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
 ALH      HAO    OAO    CAN     109.470    3.000
 ALH      OAO    CAN    CAF     120.000    3.000
 ALH      OAO    CAN    CAU     120.000    3.000
 ALH      CAF    CAN    CAU     120.000    3.000
 ALH      CAN    CAF    HAF     120.000    3.000
 ALH      CAN    CAF    CAE     120.000    3.000
 ALH      HAF    CAF    CAE     120.000    3.000
 ALH      CAF    CAE    HAE     120.000    3.000
 ALH      CAF    CAE    CAM     120.000    3.000
 ALH      HAE    CAE    CAM     120.000    3.000
 ALH      CAE    CAM    CAT     120.000    3.000
 ALH      CAE    CAM    CAL     120.000    3.000
 ALH      CAT    CAM    CAL     120.000    3.000
 ALH      CAM    CAT    HAT     120.000    3.000
 ALH      CAM    CAT    CAU     120.000    3.000
 ALH      HAT    CAT    CAU     120.000    3.000
 ALH      CAT    CAU    HAU     120.000    3.000
 ALH      CAT    CAU    CAN     120.000    3.000
 ALH      HAU    CAU    CAN     120.000    3.000
 ALH      CAM    CAL    CAK     126.000    3.000
 ALH      CAM    CAL    NAS     108.000    3.000
 ALH      CAK    CAL    NAS     108.000    3.000
 ALH      CAL    CAK    CAG     126.000    3.000
 ALH      CAL    CAK    CAJ     108.000    3.000
 ALH      CAG    CAK    CAJ     126.000    3.000
 ALH      CAK    CAG    HAG1    109.470    3.000
 ALH      CAK    CAG    HAG2    109.470    3.000
 ALH      CAK    CAG    CAD     109.470    3.000
 ALH      HAG1   CAG    HAG2    107.900    3.000
 ALH      HAG1   CAG    CAD     109.470    3.000
 ALH      HAG2   CAG    CAD     109.470    3.000
 ALH      CAG    CAD    HAD1    109.470    3.000
 ALH      CAG    CAD    HAD2    109.470    3.000
 ALH      CAG    CAD    CAC     111.000    3.000
 ALH      HAD1   CAD    HAD2    107.900    3.000
 ALH      HAD1   CAD    CAC     109.470    3.000
 ALH      HAD2   CAD    CAC     109.470    3.000
 ALH      CAD    CAC    HAC1    109.470    3.000
 ALH      CAD    CAC    HAC2    109.470    3.000
 ALH      CAD    CAC    CAB     111.000    3.000
 ALH      HAC1   CAC    HAC2    107.900    3.000
 ALH      HAC1   CAC    CAB     109.470    3.000
 ALH      HAC2   CAC    CAB     109.470    3.000
 ALH      CAC    CAB    HAB3    109.470    3.000
 ALH      CAC    CAB    HAB2    109.470    3.000
 ALH      CAC    CAB    HAB1    109.470    3.000
 ALH      HAB3   CAB    HAB2    109.470    3.000
 ALH      HAB3   CAB    HAB1    109.470    3.000
 ALH      HAB2   CAB    HAB1    109.470    3.000
 ALH      CAK    CAJ    CAR     108.000    3.000
 ALH      CAK    CAJ    NAI     120.000    3.000
 ALH      CAR    CAJ    NAI     120.000    3.000
 ALH      CAJ    CAR    NAS     108.000    3.000
 ALH      CAJ    CAR    NAQ     120.000    3.000
 ALH      NAS    CAR    NAQ     132.000    3.000
 ALH      CAR    NAS    HAS     126.000    3.000
 ALH      CAR    NAS    CAL     108.000    3.000
 ALH      HAS    NAS    CAL     126.000    3.000
 ALH      CAJ    NAI    CAH     120.000    3.000
 ALH      NAI    CAH    HAH     120.000    3.000
 ALH      NAI    CAH    CAP     120.000    3.000
 ALH      HAH    CAH    CAP     120.000    3.000
 ALH      CAH    CAP    HAP     120.000    3.000
 ALH      CAH    CAP    NAQ     120.000    3.000
 ALH      HAP    CAP    NAQ     120.000    3.000
 ALH      CAP    NAQ    CAR     120.000    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
 ALH      var_1    HAO    OAO    CAN    CAF      -90.030   20.000   1
 ALH      CONST_1  OAO    CAN    CAU    CAT      180.000    0.000   0
 ALH      CONST_2  OAO    CAN    CAF    CAE      180.000    0.000   0
 ALH      CONST_3  CAN    CAF    CAE    CAM        0.000    0.000   0
 ALH      CONST_4  CAF    CAE    CAM    CAL      180.000    0.000   0
 ALH      CONST_5  CAE    CAM    CAT    CAU        0.000    0.000   0
 ALH      CONST_6  CAM    CAT    CAU    CAN        0.000    0.000   0
 ALH      var_2    CAE    CAM    CAL    CAK      -60.220   20.000   1
 ALH      CONST_7  CAM    CAL    NAS    CAR      180.000    0.000   0
 ALH      CONST_8  CAM    CAL    CAK    CAJ      180.000    0.000   0
 ALH      var_3    CAL    CAK    CAG    CAD       90.041   20.000   2
 ALH      var_4    CAK    CAG    CAD    CAC      179.937   20.000   3
 ALH      var_5    CAG    CAD    CAC    CAB     -179.995   20.000   3
 ALH      var_6    CAD    CAC    CAB    HAB1    -179.937   20.000   3
 ALH      CONST_9  CAL    CAK    CAJ    NAI      180.000    0.000   0
 ALH      CONST_10 CAK    CAJ    CAR    NAS        0.000    0.000   0
 ALH      CONST_11 CAJ    CAR    NAQ    CAP        0.000    0.000   0
 ALH      CONST_12 CAJ    CAR    NAS    CAL        0.000    0.000   0
 ALH      CONST_13 CAK    CAJ    NAI    CAH      180.000    0.000   0
 ALH      CONST_14 CAJ    NAI    CAH    CAP        0.000    0.000   0
 ALH      CONST_15 NAI    CAH    CAP    NAQ        0.000    0.000   0
 ALH      CONST_16 CAH    CAP    NAQ    CAR        0.000    0.000   0
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
 ALH      plan-1    CAN       0.020
 ALH      plan-1    OAO       0.020
 ALH      plan-1    CAU       0.020
 ALH      plan-1    CAF       0.020
 ALH      plan-1    CAT       0.020
 ALH      plan-1    CAM       0.020
 ALH      plan-1    CAE       0.020
 ALH      plan-1    HAU       0.020
 ALH      plan-1    HAT       0.020
 ALH      plan-1    CAL       0.020
 ALH      plan-1    HAE       0.020
 ALH      plan-1    HAF       0.020
 ALH      plan-2    CAL       0.020
 ALH      plan-2    CAM       0.020
 ALH      plan-2    NAS       0.020
 ALH      plan-2    CAK       0.020
 ALH      plan-2    CAR       0.020
 ALH      plan-2    HAS       0.020
 ALH      plan-2    NAQ       0.020
 ALH      plan-2    CAJ       0.020
 ALH      plan-2    NAI       0.020
 ALH      plan-2    CAH       0.020
 ALH      plan-2    CAP       0.020
 ALH      plan-2    HAH       0.020
 ALH      plan-2    HAP       0.020
 ALH      plan-2    CAG       0.020
# ------------------------------------------------------
