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
ICP      ICP '2-METHYL-5-METHYLENE-5H-PYRIMIDIN-4-' non-polymer        16   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ICP
#
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
 ICP           N4A    N    N         0.000      0.000    0.000    0.000
 ICP           HN4    H    H         0.000      0.121    0.000   -0.939
 ICP           C4A    C    CR6       0.000     -1.218    0.000    0.490
 ICP           C5A    C    CR6       0.000     -1.461    0.000    1.957
 ICP           C7A    C    C2        0.000     -0.439   -0.001    2.851
 ICP           H7A2   H    H         0.000      0.547   -0.001    2.474
 ICP           H7A1   H    H         0.000     -0.682   -0.001    3.878
 ICP           C6A    C    CR16      0.000     -2.867    0.000    2.389
 ICP           H6A1   H    H         0.000     -3.127   -0.004    3.440
 ICP           N1A    N    NRD6      0.000     -3.797    0.004    1.463
 ICP           N3A    N    NRD6      0.000     -2.300    0.000   -0.319
 ICP           C2A    C    CR6       0.000     -3.510    0.001    0.168
 ICP           CM2    C    CH3       0.000     -4.660    0.001   -0.807
 ICP           HM23   H    H         0.000     -4.606    0.865   -1.416
 ICP           HM22   H    H         0.000     -4.606   -0.864   -1.415
 ICP           HM21   H    H         0.000     -5.575    0.001   -0.273
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
 ICP      N4A    n/a    C4A    START
 ICP      HN4    N4A    .      .
 ICP      C4A    N4A    N3A    .
 ICP      C5A    C4A    C6A    .
 ICP      C7A    C5A    H7A1   .
 ICP      H7A2   C7A    .      .
 ICP      H7A1   C7A    .      .
 ICP      C6A    C5A    N1A    .
 ICP      H6A1   C6A    .      .
 ICP      N1A    C6A    .      .
 ICP      N3A    C4A    C2A    .
 ICP      C2A    N3A    CM2    .
 ICP      CM2    C2A    HM21   .
 ICP      HM23   CM2    .      .
 ICP      HM22   CM2    .      .
 ICP      HM21   CM2    .      END
 ICP      N1A    C2A    .    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
 ICP      N1A    C2A       single      1.350    0.020
 ICP      N1A    C6A       double      1.337    0.020
 ICP      CM2    C2A       single      1.506    0.020
 ICP      C2A    N3A       double      1.350    0.020
 ICP      HM21   CM2       single      1.059    0.020
 ICP      HM22   CM2       single      1.059    0.020
 ICP      HM23   CM2       single      1.059    0.020
 ICP      N3A    C4A       single      1.350    0.020
 ICP      C4A    N4A       double      1.355    0.020
 ICP      C5A    C4A       single      1.487    0.020
 ICP      HN4    N4A       single      0.954    0.020
 ICP      C6A    C5A       single      1.390    0.020
 ICP      C7A    C5A       double      1.480    0.020
 ICP      H6A1   C6A       single      1.083    0.020
 ICP      H7A1   C7A       single      1.077    0.020
 ICP      H7A2   C7A       single      1.077    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
 ICP      HN4    N4A    C4A     120.000    3.000
 ICP      N4A    C4A    C5A     120.000    3.000
 ICP      N4A    C4A    N3A     120.000    3.000
 ICP      C5A    C4A    N3A     120.000    3.000
 ICP      C4A    C5A    C7A     120.000    3.000
 ICP      C4A    C5A    C6A     120.000    3.000
 ICP      C7A    C5A    C6A     120.000    3.000
 ICP      C5A    C7A    H7A2    120.000    3.000
 ICP      C5A    C7A    H7A1    120.000    3.000
 ICP      H7A2   C7A    H7A1    120.000    3.000
 ICP      C5A    C6A    H6A1    120.000    3.000
 ICP      C5A    C6A    N1A     120.000    3.000
 ICP      H6A1   C6A    N1A     120.000    3.000
 ICP      C6A    N1A    C2A     120.000    3.000
 ICP      C4A    N3A    C2A     120.000    3.000
 ICP      N3A    C2A    CM2     120.000    3.000
 ICP      N3A    C2A    N1A     120.000    3.000
 ICP      CM2    C2A    N1A     120.000    3.000
 ICP      C2A    CM2    HM23    109.470    3.000
 ICP      C2A    CM2    HM22    109.470    3.000
 ICP      C2A    CM2    HM21    109.470    3.000
 ICP      HM23   CM2    HM22    109.470    3.000
 ICP      HM23   CM2    HM21    109.470    3.000
 ICP      HM22   CM2    HM21    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
 ICP      CONST_1  HN4    N4A    C4A    N3A       -0.052    0.000   0
 ICP      CONST_2  N4A    C4A    C5A    C6A      180.000    0.000   0
 ICP      CONST_3  C4A    C5A    C7A    H7A1     180.000    0.000   0
 ICP      CONST_4  C4A    C5A    C6A    N1A        0.000    0.000   0
 ICP      CONST_5  C5A    C6A    N1A    C2A        0.000    0.000   0
 ICP      CONST_6  C6A    N1A    C2A    N3A        0.000    0.000   0
 ICP      CONST_7  N4A    C4A    N3A    C2A      180.000    0.000   0
 ICP      CONST_8  C4A    N3A    C2A    CM2      180.000    0.000   0
 ICP      var_1    N3A    C2A    CM2    HM21     179.993   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
 ICP      plan-1    N1A       0.020
 ICP      plan-1    C2A       0.020
 ICP      plan-1    C6A       0.020
 ICP      plan-1    N3A       0.020
 ICP      plan-1    C4A       0.020
 ICP      plan-1    C5A       0.020
 ICP      plan-1    CM2       0.020
 ICP      plan-1    N4A       0.020
 ICP      plan-1    HN4       0.020
 ICP      plan-1    C7A       0.020
 ICP      plan-1    H6A1      0.020
 ICP      plan-1    H7A1      0.020
 ICP      plan-1    H7A2      0.020
# ------------------------------------------------------
