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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
MCM MCM '7-AMINO-4-METHYL-CHROMEN-2-ONE ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCM
#
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
MCM O2 O O -0.500 0.000 0.000 0.000
MCM C4 C CR6 0.000 -1.133 0.000 -0.530
MCM O1 O O2 -0.500 -2.149 0.000 0.201
MCM C3 C CR66 0.000 -3.467 0.000 -0.268
MCM C2 C CR16 0.000 -4.580 0.000 0.556
MCM H2 H H 0.000 -4.459 0.000 1.633
MCM C5 C CR16 0.000 -1.234 0.000 -1.935
MCM H5 H H 0.000 -0.338 0.000 -2.544
MCM C6 C CR6 0.000 -2.458 0.000 -2.525
MCM C10 C CH3 0.000 -2.594 0.000 -4.026
MCM H103 H H 0.000 -3.122 -0.865 -4.333
MCM H102 H H 0.000 -3.122 0.865 -4.333
MCM H101 H H 0.000 -1.631 0.000 -4.467
MCM C7 C CR66 0.000 -3.640 0.005 -1.664
MCM C8 C CR16 0.000 -4.929 0.000 -2.210
MCM H8 H H 0.000 -5.063 -0.004 -3.285
MCM C9 C CR16 0.000 -6.015 0.000 -1.386
MCM H9 H H 0.000 -7.012 0.000 -1.809
MCM CA C CR6 0.000 -5.851 0.000 -0.001
MCM N N NH2 0.000 -6.969 0.000 0.828
MCM HN2 H H 0.000 -6.865 0.000 1.840
MCM HN1 H H 0.000 -7.907 0.000 0.434
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
MCM O2 n/a C4 START
MCM C4 O2 C5 .
MCM O1 C4 C3 .
MCM C3 O1 C2 .
MCM C2 C3 H2 .
MCM H2 C2 . .
MCM C5 C4 C6 .
MCM H5 C5 . .
MCM C6 C5 C7 .
MCM C10 C6 H101 .
MCM H103 C10 . .
MCM H102 C10 . .
MCM H101 C10 . .
MCM C7 C6 C8 .
MCM C8 C7 C9 .
MCM H8 C8 . .
MCM C9 C8 CA .
MCM H9 C9 . .
MCM CA C9 N .
MCM N CA HN1 .
MCM HN2 N . .
MCM HN1 N . END
MCM CA C2 . ADD
MCM C3 C7 . 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
MCM N CA single 1.355 0.020
MCM HN1 N single 1.010 0.020
MCM HN2 N single 1.010 0.020
MCM CA C2 double 1.390 0.020
MCM CA C9 single 1.390 0.020
MCM C2 C3 single 1.390 0.020
MCM H2 C2 single 1.083 0.020
MCM C3 C7 double 1.490 0.020
MCM C3 O1 single 1.370 0.020
MCM C5 C4 single 1.390 0.020
MCM O1 C4 deloc 1.370 0.020
MCM C4 O2 deloc 1.250 0.020
MCM C6 C5 double 1.390 0.020
MCM H5 C5 single 1.083 0.020
MCM C7 C6 single 1.490 0.020
MCM C10 C6 single 1.506 0.020
MCM C8 C7 single 1.390 0.020
MCM C9 C8 double 1.390 0.020
MCM H8 C8 single 1.083 0.020
MCM H9 C9 single 1.083 0.020
MCM H101 C10 single 1.059 0.020
MCM H102 C10 single 1.059 0.020
MCM H103 C10 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
MCM O2 C4 O1 120.000 3.000
MCM O2 C4 C5 120.000 3.000
MCM O1 C4 C5 120.000 3.000
MCM C4 O1 C3 120.000 3.000
MCM O1 C3 C2 120.000 3.000
MCM O1 C3 C7 120.000 3.000
MCM C2 C3 C7 120.000 3.000
MCM C3 C2 H2 120.000 3.000
MCM C3 C2 CA 120.000 3.000
MCM H2 C2 CA 120.000 3.000
MCM C4 C5 H5 120.000 3.000
MCM C4 C5 C6 120.000 3.000
MCM H5 C5 C6 120.000 3.000
MCM C5 C6 C10 120.000 3.000
MCM C5 C6 C7 120.000 3.000
MCM C10 C6 C7 120.000 3.000
MCM C6 C10 H103 109.470 3.000
MCM C6 C10 H102 109.470 3.000
MCM C6 C10 H101 109.470 3.000
MCM H103 C10 H102 109.470 3.000
MCM H103 C10 H101 109.470 3.000
MCM H102 C10 H101 109.470 3.000
MCM C6 C7 C8 120.000 3.000
MCM C6 C7 C3 120.000 3.000
MCM C8 C7 C3 120.000 3.000
MCM C7 C8 H8 120.000 3.000
MCM C7 C8 C9 120.000 3.000
MCM H8 C8 C9 120.000 3.000
MCM C8 C9 H9 120.000 3.000
MCM C8 C9 CA 120.000 3.000
MCM H9 C9 CA 120.000 3.000
MCM C9 CA N 120.000 3.000
MCM C9 CA C2 120.000 3.000
MCM N CA C2 120.000 3.000
MCM CA N HN2 120.000 3.000
MCM CA N HN1 120.000 3.000
MCM HN2 N HN1 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
MCM CONST_1 O2 C4 O1 C3 180.000 0.000 0
MCM CONST_2 C4 O1 C3 C2 180.000 0.000 0
MCM CONST_3 O1 C3 C7 C6 0.000 0.000 0
MCM CONST_4 O1 C3 C2 CA 180.000 0.000 0
MCM CONST_5 O2 C4 C5 C6 180.000 0.000 0
MCM CONST_6 C4 C5 C6 C7 0.000 0.000 0
MCM var_1 C5 C6 C10 H101 0.000 20.000 1
MCM CONST_7 C5 C6 C7 C8 180.000 0.000 0
MCM CONST_8 C6 C7 C8 C9 180.000 0.000 0
MCM CONST_9 C7 C8 C9 CA 0.000 0.000 0
MCM CONST_10 C8 C9 CA N 180.000 0.000 0
MCM CONST_11 C9 CA C2 C3 0.000 0.000 0
MCM CONST_12 C9 CA N HN1 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
MCM plan-1 N 0.020
MCM plan-1 CA 0.020
MCM plan-1 HN1 0.020
MCM plan-1 HN2 0.020
MCM plan-2 CA 0.020
MCM plan-2 N 0.020
MCM plan-2 C2 0.020
MCM plan-2 C9 0.020
MCM plan-2 C8 0.020
MCM plan-2 C3 0.020
MCM plan-2 H2 0.020
MCM plan-2 C7 0.020
MCM plan-2 O1 0.020
MCM plan-2 C4 0.020
MCM plan-2 C5 0.020
MCM plan-2 C6 0.020
MCM plan-2 O2 0.020
MCM plan-2 H5 0.020
MCM plan-2 C10 0.020
MCM plan-2 H8 0.020
MCM plan-2 H9 0.020
MCM plan-2 HN2 0.020
MCM plan-2 HN1 0.020
# ------------------------------------------------------
|
