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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
MA0 MA0 '(1R)-6-HYDROXY-N-METHYL-N-[(1Z)-PROP' non-polymer 31 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MA0
#
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
MA0 O6 O OH1 0.000 0.000 0.000 0.000
MA0 H6 H H 0.000 0.360 0.168 -0.881
MA0 C6 C CR6 0.000 -1.304 -0.364 -0.107
MA0 C5 C CR16 0.000 -1.644 -1.702 -0.246
MA0 H5 H H 0.000 -0.869 -2.459 -0.269
MA0 C4 C CR16 0.000 -2.971 -2.067 -0.355
MA0 H4 H H 0.000 -3.235 -3.112 -0.465
MA0 C3 C CR6 0.000 -3.966 -1.103 -0.325
MA0 C2 C CH2 0.000 -5.470 -1.245 -0.423
MA0 H2C1 H H 0.000 -5.836 -2.068 0.194
MA0 H2C2 H H 0.000 -5.792 -1.395 -1.456
MA0 C1 C CH2 0.000 -6.036 0.089 0.107
MA0 H1C2 H H 0.000 -6.239 0.068 1.179
MA0 H1C1 H H 0.000 -6.934 0.410 -0.426
MA0 C7 C CR16 0.000 -2.301 0.600 -0.077
MA0 H7 H H 0.000 -2.038 1.645 0.032
MA0 C8 C CR6 0.000 -3.629 0.232 -0.188
MA0 C9 C CH1 0.000 -4.885 1.076 -0.182
MA0 H9 H H 0.000 -5.028 1.553 -1.162
MA0 N10 N N 1.000 -4.810 2.092 0.871
MA0 C10 C CH3 0.000 -4.457 1.704 2.239
MA0 H103 H H 0.000 -5.167 1.009 2.607
MA0 H102 H H 0.000 -3.495 1.260 2.246
MA0 H101 H H 0.000 -4.451 2.562 2.862
MA0 C11 C C1 0.000 -5.057 3.333 0.592
MA0 H11 H H 0.000 -5.080 4.067 1.380
MA0 C12 C C1 0.000 -5.303 3.739 -0.797
MA0 H12 H H 0.000 -5.365 2.994 -1.573
MA0 C13 C C2 0.000 -5.449 5.026 -1.098
MA0 H132 H H 0.000 -5.628 5.328 -2.118
MA0 H131 H H 0.000 -5.389 5.775 -0.323
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
MA0 O6 n/a C6 START
MA0 H6 O6 . .
MA0 C6 O6 C7 .
MA0 C5 C6 C4 .
MA0 H5 C5 . .
MA0 C4 C5 C3 .
MA0 H4 C4 . .
MA0 C3 C4 C2 .
MA0 C2 C3 C1 .
MA0 H2C1 C2 . .
MA0 H2C2 C2 . .
MA0 C1 C2 H1C1 .
MA0 H1C2 C1 . .
MA0 H1C1 C1 . .
MA0 C7 C6 C8 .
MA0 H7 C7 . .
MA0 C8 C7 C9 .
MA0 C9 C8 N10 .
MA0 H9 C9 . .
MA0 N10 C9 C11 .
MA0 C10 N10 H101 .
MA0 H103 C10 . .
MA0 H102 C10 . .
MA0 H101 C10 . .
MA0 C11 N10 C12 .
MA0 H11 C11 . .
MA0 C12 C11 C13 .
MA0 H12 C12 . .
MA0 C13 C12 H131 .
MA0 H132 C13 . .
MA0 H131 C13 . END
MA0 C9 C1 . ADD
MA0 C3 C8 . 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
MA0 C13 C12 double 1.320 0.020
MA0 H131 C13 single 1.077 0.020
MA0 H132 C13 single 1.077 0.020
MA0 C12 C11 single 1.460 0.020
MA0 H12 C12 single 1.077 0.020
MA0 C11 N10 double 1.260 0.020
MA0 H11 C11 single 1.077 0.020
MA0 N10 C9 single 1.455 0.020
MA0 C10 N10 single 1.455 0.020
MA0 C9 C1 single 1.524 0.020
MA0 C9 C8 single 1.480 0.020
MA0 H9 C9 single 1.099 0.020
MA0 C1 C2 single 1.524 0.020
MA0 H1C1 C1 single 1.092 0.020
MA0 H1C2 C1 single 1.092 0.020
MA0 C2 C3 single 1.511 0.020
MA0 H2C1 C2 single 1.092 0.020
MA0 H2C2 C2 single 1.092 0.020
MA0 C3 C8 double 1.487 0.020
MA0 C3 C4 single 1.390 0.020
MA0 C8 C7 single 1.390 0.020
MA0 C7 C6 double 1.390 0.020
MA0 H7 C7 single 1.083 0.020
MA0 C4 C5 double 1.390 0.020
MA0 H4 C4 single 1.083 0.020
MA0 C5 C6 single 1.390 0.020
MA0 H5 C5 single 1.083 0.020
MA0 C6 O6 single 1.362 0.020
MA0 H6 O6 single 0.967 0.020
MA0 H101 C10 single 1.059 0.020
MA0 H102 C10 single 1.059 0.020
MA0 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
MA0 H6 O6 C6 109.470 3.000
MA0 O6 C6 C5 120.000 3.000
MA0 O6 C6 C7 120.000 3.000
MA0 C5 C6 C7 120.000 3.000
MA0 C6 C5 H5 120.000 3.000
MA0 C6 C5 C4 120.000 3.000
MA0 H5 C5 C4 120.000 3.000
MA0 C5 C4 H4 120.000 3.000
MA0 C5 C4 C3 120.000 3.000
MA0 H4 C4 C3 120.000 3.000
MA0 C4 C3 C2 120.000 3.000
MA0 C4 C3 C8 120.000 3.000
MA0 C2 C3 C8 120.000 3.000
MA0 C3 C2 H2C1 109.470 3.000
MA0 C3 C2 H2C2 109.470 3.000
MA0 C3 C2 C1 109.470 3.000
MA0 H2C1 C2 H2C2 107.900 3.000
MA0 H2C1 C2 C1 109.470 3.000
MA0 H2C2 C2 C1 109.470 3.000
MA0 C2 C1 H1C2 109.470 3.000
MA0 C2 C1 H1C1 109.470 3.000
MA0 C2 C1 C9 111.000 3.000
MA0 H1C2 C1 H1C1 107.900 3.000
MA0 H1C2 C1 C9 109.470 3.000
MA0 H1C1 C1 C9 109.470 3.000
MA0 C6 C7 H7 120.000 3.000
MA0 C6 C7 C8 120.000 3.000
MA0 H7 C7 C8 120.000 3.000
MA0 C7 C8 C9 120.000 3.000
MA0 C7 C8 C3 120.000 3.000
MA0 C9 C8 C3 120.000 3.000
MA0 C8 C9 H9 109.470 3.000
MA0 C8 C9 N10 109.500 3.000
MA0 C8 C9 C1 109.470 3.000
MA0 H9 C9 N10 109.470 3.000
MA0 H9 C9 C1 108.340 3.000
MA0 N10 C9 C1 105.000 3.000
MA0 C9 N10 C10 120.000 3.000
MA0 C9 N10 C11 120.000 3.000
MA0 C10 N10 C11 120.000 3.000
MA0 N10 C10 H103 109.470 3.000
MA0 N10 C10 H102 109.470 3.000
MA0 N10 C10 H101 109.470 3.000
MA0 H103 C10 H102 109.470 3.000
MA0 H103 C10 H101 109.470 3.000
MA0 H102 C10 H101 109.470 3.000
MA0 N10 C11 H11 120.000 3.000
MA0 N10 C11 C12 120.000 3.000
MA0 H11 C11 C12 120.000 3.000
MA0 C11 C12 H12 120.000 3.000
MA0 C11 C12 C13 120.000 3.000
MA0 H12 C12 C13 120.000 3.000
MA0 C12 C13 H132 120.000 3.000
MA0 C12 C13 H131 120.000 3.000
MA0 H132 C13 H131 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
MA0 var_1 H6 O6 C6 C7 -89.913 20.000 1
MA0 CONST_1 O6 C6 C5 C4 180.000 0.000 0
MA0 CONST_2 C6 C5 C4 C3 0.000 0.000 0
MA0 CONST_3 C5 C4 C3 C2 180.000 0.000 0
MA0 CONST_4 C4 C3 C8 C7 0.000 0.000 0
MA0 var_2 C4 C3 C2 C1 150.000 20.000 2
MA0 var_3 C3 C2 C1 C9 30.000 20.000 3
MA0 CONST_5 O6 C6 C7 C8 180.000 0.000 0
MA0 CONST_6 C6 C7 C8 C9 180.000 0.000 0
MA0 var_4 C7 C8 C9 N10 -30.000 20.000 1
MA0 var_5 C8 C9 C1 C2 -30.000 20.000 3
MA0 var_6 C8 C9 N10 C11 129.594 20.000 3
MA0 var_7 C9 N10 C10 H101 179.989 20.000 1
MA0 CONST_7 C9 N10 C11 C12 -4.974 0.000 0
MA0 var_8 N10 C11 C12 C13 -174.609 20.000 1
MA0 CONST_8 C11 C12 C13 H131 -0.109 0.000 0
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
MA0 chir_01 C9 N10 C1 C8 positiv
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
MA0 plan-1 C13 0.020
MA0 plan-1 C12 0.020
MA0 plan-1 H131 0.020
MA0 plan-1 H132 0.020
MA0 plan-1 C11 0.020
MA0 plan-1 H12 0.020
MA0 plan-1 H11 0.020
MA0 plan-2 C11 0.020
MA0 plan-2 C12 0.020
MA0 plan-2 N10 0.020
MA0 plan-2 H11 0.020
MA0 plan-2 C9 0.020
MA0 plan-2 C10 0.020
MA0 plan-2 H12 0.020
MA0 plan-3 C3 0.020
MA0 plan-3 C2 0.020
MA0 plan-3 C8 0.020
MA0 plan-3 C4 0.020
MA0 plan-3 C7 0.020
MA0 plan-3 C5 0.020
MA0 plan-3 C6 0.020
MA0 plan-3 C9 0.020
MA0 plan-3 H7 0.020
MA0 plan-3 H4 0.020
MA0 plan-3 H5 0.020
MA0 plan-3 O6 0.020
# ------------------------------------------------------
|
