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
HRM      HRM '7-METHOXY-1-METHYL-9H-BETA-CARBOLINE' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HRM
#
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
 HRM           CAA    C    CH3       0.000      0.000    0.000    0.000
 HRM           HAA1   H    H         0.000     -0.057   -0.611    0.863
 HRM           HAA2   H    H         0.000     -0.056   -0.607   -0.866
 HRM           HAA3   H    H         0.000      0.918    0.529    0.002
 HRM           OAJ    O    O2        0.000     -1.085    0.928    0.001
 HRM           CAK    C    CR6       0.000     -2.342    0.410   -0.001
 HRM           CAG    C    CR16      0.000     -3.434    1.258   -0.001
 HRM           HAG    H    H         0.000     -3.287    2.330    0.001
 HRM           CAD    C    CR16      0.000     -2.519   -0.970    0.017
 HRM           HAD    H    H         0.000     -1.657   -1.625    0.037
 HRM           CAF    C    CR16      0.000     -3.788   -1.505    0.009
 HRM           HAF    H    H         0.000     -3.924   -2.579    0.004
 HRM           CAN    C    CR56      0.000     -4.897   -0.662    0.007
 HRM           CAO    C    CR56      0.000     -6.349   -0.898   -0.002
 HRM           CAE    C    CR16      0.000     -7.155   -2.035   -0.009
 HRM           HAE    H    H         0.000     -6.714   -3.024   -0.010
 HRM           CAC    C    CR16      0.000     -8.525   -1.876   -0.015
 HRM           HAC    H    H         0.000     -9.163   -2.751   -0.022
 HRM           NAH    N    NRD6      0.000     -9.071   -0.673   -0.013
 HRM           CAM    C    CR56      0.000     -4.722    0.732   -0.003
 HRM           NAI    N    NR15      0.000     -5.970    1.329   -0.002
 HRM           HNAI   H    H         0.000     -6.138    2.355    0.001
 HRM           CAP    C    CR56      0.000     -6.962    0.367   -0.006
 HRM           CAL    C    CR6       0.000     -8.350    0.430   -0.006
 HRM           CAB    C    CH3       0.000     -9.037    1.771   -0.004
 HRM           HAB3   H    H         0.000     -8.427    2.482   -0.498
 HRM           HAB2   H    H         0.000     -9.966    1.693   -0.508
 HRM           HAB1   H    H         0.000     -9.203    2.082    0.995
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
 HRM      CAA    n/a    OAJ    START
 HRM      HAA1   CAA    .      .
 HRM      HAA2   CAA    .      .
 HRM      HAA3   CAA    .      .
 HRM      OAJ    CAA    CAK    .
 HRM      CAK    OAJ    CAD    .
 HRM      CAG    CAK    HAG    .
 HRM      HAG    CAG    .      .
 HRM      CAD    CAK    CAF    .
 HRM      HAD    CAD    .      .
 HRM      CAF    CAD    CAN    .
 HRM      HAF    CAF    .      .
 HRM      CAN    CAF    CAM    .
 HRM      CAO    CAN    CAE    .
 HRM      CAE    CAO    CAC    .
 HRM      HAE    CAE    .      .
 HRM      CAC    CAE    NAH    .
 HRM      HAC    CAC    .      .
 HRM      NAH    CAC    .      .
 HRM      CAM    CAN    NAI    .
 HRM      NAI    CAM    CAP    .
 HRM      HNAI   NAI    .      .
 HRM      CAP    NAI    CAL    .
 HRM      CAL    CAP    CAB    .
 HRM      CAB    CAL    HAB1   .
 HRM      HAB3   CAB    .      .
 HRM      HAB2   CAB    .      .
 HRM      HAB1   CAB    .      END
 HRM      CAL    NAH    .    ADD
 HRM      CAO    CAP    .    ADD
 HRM      CAM    CAG    .    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
 HRM      CAB    CAL       single      1.506    0.020
 HRM      HAB1   CAB       single      1.059    0.020
 HRM      HAB2   CAB       single      1.059    0.020
 HRM      HAB3   CAB       single      1.059    0.020
 HRM      CAL    NAH       double      1.350    0.020
 HRM      CAL    CAP       single      1.490    0.020
 HRM      NAH    CAC       single      1.337    0.020
 HRM      CAC    CAE       double      1.390    0.020
 HRM      HAC    CAC       single      1.083    0.020
 HRM      CAE    CAO       single      1.390    0.020
 HRM      HAE    CAE       single      1.083    0.020
 HRM      CAO    CAP       double      1.490    0.020
 HRM      CAO    CAN       single      1.490    0.020
 HRM      CAP    NAI       single      1.340    0.020
 HRM      NAI    CAM       single      1.340    0.020
 HRM      HNAI   NAI       single      1.040    0.020
 HRM      CAM    CAG       double      1.390    0.020
 HRM      CAM    CAN       single      1.490    0.020
 HRM      CAG    CAK       single      1.390    0.020
 HRM      HAG    CAG       single      1.083    0.020
 HRM      CAN    CAF       double      1.390    0.020
 HRM      CAF    CAD       single      1.390    0.020
 HRM      HAF    CAF       single      1.083    0.020
 HRM      CAD    CAK       double      1.390    0.020
 HRM      HAD    CAD       single      1.083    0.020
 HRM      CAK    OAJ       single      1.370    0.020
 HRM      OAJ    CAA       single      1.426    0.020
 HRM      HAA1   CAA       single      1.059    0.020
 HRM      HAA2   CAA       single      1.059    0.020
 HRM      HAA3   CAA       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
 HRM      HAA1   CAA    HAA2    109.470    3.000
 HRM      HAA1   CAA    HAA3    109.470    3.000
 HRM      HAA2   CAA    HAA3    109.470    3.000
 HRM      HAA1   CAA    OAJ     109.470    3.000
 HRM      HAA2   CAA    OAJ     109.470    3.000
 HRM      HAA3   CAA    OAJ     109.470    3.000
 HRM      CAA    OAJ    CAK     120.000    3.000
 HRM      OAJ    CAK    CAG     120.000    3.000
 HRM      OAJ    CAK    CAD     120.000    3.000
 HRM      CAG    CAK    CAD     120.000    3.000
 HRM      CAK    CAG    HAG     120.000    3.000
 HRM      CAK    CAG    CAM     120.000    3.000
 HRM      HAG    CAG    CAM     120.000    3.000
 HRM      CAK    CAD    HAD     120.000    3.000
 HRM      CAK    CAD    CAF     120.000    3.000
 HRM      HAD    CAD    CAF     120.000    3.000
 HRM      CAD    CAF    HAF     120.000    3.000
 HRM      CAD    CAF    CAN     120.000    3.000
 HRM      HAF    CAF    CAN     120.000    3.000
 HRM      CAF    CAN    CAO     120.000    3.000
 HRM      CAF    CAN    CAM     120.000    3.000
 HRM      CAO    CAN    CAM     120.000    3.000
 HRM      CAN    CAO    CAE     120.000    3.000
 HRM      CAN    CAO    CAP     120.000    3.000
 HRM      CAE    CAO    CAP     120.000    3.000
 HRM      CAO    CAE    HAE     120.000    3.000
 HRM      CAO    CAE    CAC     120.000    3.000
 HRM      HAE    CAE    CAC     120.000    3.000
 HRM      CAE    CAC    HAC     120.000    3.000
 HRM      CAE    CAC    NAH     120.000    3.000
 HRM      HAC    CAC    NAH     120.000    3.000
 HRM      CAC    NAH    CAL     120.000    3.000
 HRM      CAN    CAM    NAI     108.000    3.000
 HRM      CAN    CAM    CAG     120.000    3.000
 HRM      NAI    CAM    CAG     132.000    3.000
 HRM      CAM    NAI    HNAI    126.000    3.000
 HRM      CAM    NAI    CAP     108.000    3.000
 HRM      HNAI   NAI    CAP     126.000    3.000
 HRM      NAI    CAP    CAL     132.000    3.000
 HRM      NAI    CAP    CAO     108.000    3.000
 HRM      CAL    CAP    CAO     120.000    3.000
 HRM      CAP    CAL    CAB     120.000    3.000
 HRM      CAP    CAL    NAH     120.000    3.000
 HRM      CAB    CAL    NAH     120.000    3.000
 HRM      CAL    CAB    HAB3    109.470    3.000
 HRM      CAL    CAB    HAB2    109.470    3.000
 HRM      CAL    CAB    HAB1    109.470    3.000
 HRM      HAB3   CAB    HAB2    109.470    3.000
 HRM      HAB3   CAB    HAB1    109.470    3.000
 HRM      HAB2   CAB    HAB1    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
 HRM      var_1    HAA3   CAA    OAJ    CAK      179.981   20.000   1
 HRM      var_2    CAA    OAJ    CAK    CAD        0.989   20.000   1
 HRM      CONST_1  OAJ    CAK    CAG    CAM      180.000    0.000   0
 HRM      CONST_2  OAJ    CAK    CAD    CAF      180.000    0.000   0
 HRM      CONST_3  CAK    CAD    CAF    CAN        0.000    0.000   0
 HRM      CONST_4  CAD    CAF    CAN    CAM        0.000    0.000   0
 HRM      CONST_5  CAF    CAN    CAO    CAE        0.000    0.000   0
 HRM      CONST_6  CAN    CAO    CAP    NAI        0.000    0.000   0
 HRM      CONST_7  CAN    CAO    CAE    CAC      180.000    0.000   0
 HRM      CONST_8  CAO    CAE    CAC    NAH        0.000    0.000   0
 HRM      CONST_9  CAE    CAC    NAH    CAL        0.000    0.000   0
 HRM      CONST_10 CAF    CAN    CAM    NAI      180.000    0.000   0
 HRM      CONST_11 CAN    CAM    CAG    CAK        0.000    0.000   0
 HRM      CONST_12 CAN    CAM    NAI    CAP        0.000    0.000   0
 HRM      CONST_13 CAM    NAI    CAP    CAL      180.000    0.000   0
 HRM      CONST_14 NAI    CAP    CAL    CAB        0.000    0.000   0
 HRM      CONST_15 CAP    CAL    NAH    CAC        0.000    0.000   0
 HRM      var_3    CAP    CAL    CAB    HAB1     -90.271   20.000   1
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
 HRM      plan-1    CAL       0.020
 HRM      plan-1    CAB       0.020
 HRM      plan-1    NAH       0.020
 HRM      plan-1    CAP       0.020
 HRM      plan-1    CAC       0.020
 HRM      plan-1    CAE       0.020
 HRM      plan-1    HAC       0.020
 HRM      plan-1    CAO       0.020
 HRM      plan-1    HAE       0.020
 HRM      plan-1    CAN       0.020
 HRM      plan-1    NAI       0.020
 HRM      plan-1    CAM       0.020
 HRM      plan-1    HNAI      0.020
 HRM      plan-1    CAG       0.020
 HRM      plan-1    CAF       0.020
 HRM      plan-1    CAD       0.020
 HRM      plan-1    CAK       0.020
 HRM      plan-1    HAG       0.020
 HRM      plan-1    HAF       0.020
 HRM      plan-1    HAD       0.020
 HRM      plan-1    OAJ       0.020
# ------------------------------------------------------
