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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
P2M P2M 'N-(pyridin-2-ylmethyl)naphthalene-1-' non-polymer 35 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2M
#
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
P2M O2 O OS 0.000 0.000 0.000 0.000
P2M S S ST 0.000 -1.011 0.866 0.496
P2M O1 O OS 0.000 -0.895 1.572 1.724
P2M C4 C CR6 0.000 -1.282 2.080 -0.752
P2M C3 C CR66 0.000 -2.273 3.062 -0.579
P2M C7 C CR16 0.000 -3.065 3.101 0.581
P2M H7 H H 0.000 -2.921 2.368 1.364
P2M C8 C CR16 0.000 -4.015 4.066 0.714
P2M H8 H H 0.000 -4.624 4.095 1.609
P2M C9 C CR16 0.000 -4.217 5.019 -0.284
P2M H9 H H 0.000 -4.981 5.775 -0.153
P2M C10 C CR16 0.000 -3.467 5.012 -1.420
P2M H10 H H 0.000 -3.634 5.758 -2.187
P2M C2 C CR66 0.000 -2.476 4.030 -1.593
P2M C5 C CR16 0.000 -0.533 2.072 -1.888
P2M H5 H H 0.000 0.230 1.315 -2.019
P2M C6 C CR16 0.000 -0.733 3.025 -2.885
P2M H6 H H 0.000 -0.123 2.997 -3.780
P2M C1 C CR16 0.000 -1.683 3.990 -2.753
P2M H1 H H 0.000 -1.827 4.724 -3.537
P2M N1 N NH1 0.000 -2.392 -0.041 0.607
P2M HN1 H H 0.000 -2.930 -0.039 1.461
P2M C11 C CH2 0.000 -2.833 -0.846 -0.535
P2M H11 H H 0.000 -1.972 -1.352 -0.977
P2M H11A H H 0.000 -3.293 -0.195 -1.282
P2M C12 C CR6 0.000 -3.836 -1.869 -0.071
P2M C16 C CR16 0.000 -5.188 -1.593 -0.163
P2M H16 H H 0.000 -5.527 -0.646 -0.566
P2M C15 C CR16 0.000 -6.102 -2.541 0.266
P2M H15 H H 0.000 -7.167 -2.353 0.206
P2M C14 C CR16 0.000 -5.621 -3.739 0.775
P2M H14 H H 0.000 -6.307 -4.503 1.120
P2M C13 C CR16 0.000 -4.256 -3.945 0.836
P2M H13 H H 0.000 -3.872 -4.877 1.233
P2M N2 N NRD6 0.000 -3.415 -3.019 0.418
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
P2M O2 n/a S START
P2M S O2 N1 .
P2M O1 S . .
P2M C4 S C5 .
P2M C3 C4 C7 .
P2M C7 C3 C8 .
P2M H7 C7 . .
P2M C8 C7 C9 .
P2M H8 C8 . .
P2M C9 C8 C10 .
P2M H9 C9 . .
P2M C10 C9 C2 .
P2M H10 C10 . .
P2M C2 C10 . .
P2M C5 C4 C6 .
P2M H5 C5 . .
P2M C6 C5 C1 .
P2M H6 C6 . .
P2M C1 C6 H1 .
P2M H1 C1 . .
P2M N1 S C11 .
P2M HN1 N1 . .
P2M C11 N1 C12 .
P2M H11 C11 . .
P2M H11A C11 . .
P2M C12 C11 C16 .
P2M C16 C12 C15 .
P2M H16 C16 . .
P2M C15 C16 C14 .
P2M H15 C15 . .
P2M C14 C15 C13 .
P2M H14 C14 . .
P2M C13 C14 N2 .
P2M H13 C13 . .
P2M N2 C13 . END
P2M C1 C2 . ADD
P2M C2 C3 . ADD
P2M N2 C12 . 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
P2M N1 S single 1.600 0.020
P2M O1 S double 1.436 0.020
P2M S O2 double 1.436 0.020
P2M C4 S single 1.595 0.020
P2M C1 C2 double 1.390 0.020
P2M C1 C6 single 1.390 0.020
P2M C11 N1 single 1.450 0.020
P2M C2 C3 single 1.490 0.020
P2M C2 C10 single 1.390 0.020
P2M N2 C12 double 1.350 0.020
P2M N2 C13 single 1.337 0.020
P2M C3 C4 double 1.490 0.020
P2M C7 C3 single 1.390 0.020
P2M C5 C4 single 1.390 0.020
P2M C6 C5 double 1.390 0.020
P2M C8 C7 double 1.390 0.020
P2M C9 C8 single 1.390 0.020
P2M C10 C9 double 1.390 0.020
P2M C12 C11 single 1.511 0.020
P2M C16 C12 single 1.390 0.020
P2M C13 C14 double 1.390 0.020
P2M C14 C15 single 1.390 0.020
P2M C15 C16 double 1.390 0.020
P2M H1 C1 single 1.083 0.020
P2M HN1 N1 single 1.010 0.020
P2M H5 C5 single 1.083 0.020
P2M H6 C6 single 1.083 0.020
P2M H7 C7 single 1.083 0.020
P2M H8 C8 single 1.083 0.020
P2M H9 C9 single 1.083 0.020
P2M H10 C10 single 1.083 0.020
P2M H11 C11 single 1.092 0.020
P2M H11A C11 single 1.092 0.020
P2M H13 C13 single 1.083 0.020
P2M H14 C14 single 1.083 0.020
P2M H15 C15 single 1.083 0.020
P2M H16 C16 single 1.083 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
P2M O2 S O1 109.500 3.000
P2M O2 S C4 109.500 3.000
P2M O2 S N1 109.500 3.000
P2M O1 S C4 109.500 3.000
P2M O1 S N1 109.500 3.000
P2M C4 S N1 109.500 3.000
P2M S C4 C3 120.000 3.000
P2M S C4 C5 120.000 3.000
P2M C3 C4 C5 120.000 3.000
P2M C4 C3 C7 120.000 3.000
P2M C4 C3 C2 120.000 3.000
P2M C7 C3 C2 120.000 3.000
P2M C3 C7 H7 120.000 3.000
P2M C3 C7 C8 120.000 3.000
P2M H7 C7 C8 120.000 3.000
P2M C7 C8 H8 120.000 3.000
P2M C7 C8 C9 120.000 3.000
P2M H8 C8 C9 120.000 3.000
P2M C8 C9 H9 120.000 3.000
P2M C8 C9 C10 120.000 3.000
P2M H9 C9 C10 120.000 3.000
P2M C9 C10 H10 120.000 3.000
P2M C9 C10 C2 120.000 3.000
P2M H10 C10 C2 120.000 3.000
P2M C10 C2 C1 120.000 3.000
P2M C10 C2 C3 120.000 3.000
P2M C1 C2 C3 120.000 3.000
P2M C4 C5 H5 120.000 3.000
P2M C4 C5 C6 120.000 3.000
P2M H5 C5 C6 120.000 3.000
P2M C5 C6 H6 120.000 3.000
P2M C5 C6 C1 120.000 3.000
P2M H6 C6 C1 120.000 3.000
P2M C6 C1 H1 120.000 3.000
P2M C6 C1 C2 120.000 3.000
P2M H1 C1 C2 120.000 3.000
P2M S N1 HN1 120.000 3.000
P2M S N1 C11 120.000 3.000
P2M HN1 N1 C11 118.500 3.000
P2M N1 C11 H11 109.470 3.000
P2M N1 C11 H11A 109.470 3.000
P2M N1 C11 C12 109.500 3.000
P2M H11 C11 H11A 107.900 3.000
P2M H11 C11 C12 109.470 3.000
P2M H11A C11 C12 109.470 3.000
P2M C11 C12 C16 120.000 3.000
P2M C11 C12 N2 120.000 3.000
P2M C16 C12 N2 120.000 3.000
P2M C12 C16 H16 120.000 3.000
P2M C12 C16 C15 120.000 3.000
P2M H16 C16 C15 120.000 3.000
P2M C16 C15 H15 120.000 3.000
P2M C16 C15 C14 120.000 3.000
P2M H15 C15 C14 120.000 3.000
P2M C15 C14 H14 120.000 3.000
P2M C15 C14 C13 120.000 3.000
P2M H14 C14 C13 120.000 3.000
P2M C14 C13 H13 120.000 3.000
P2M C14 C13 N2 120.000 3.000
P2M H13 C13 N2 120.000 3.000
P2M C13 N2 C12 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
P2M var_1 O2 S C4 C5 -2.453 20.000 1
P2M CONST_1 S C4 C3 C7 0.000 0.000 0
P2M CONST_2 C4 C3 C7 C8 180.000 0.000 0
P2M CONST_3 C3 C7 C8 C9 0.000 0.000 0
P2M CONST_4 C7 C8 C9 C10 0.000 0.000 0
P2M CONST_5 C8 C9 C10 C2 0.000 0.000 0
P2M CONST_6 C9 C10 C2 C1 180.000 0.000 0
P2M CONST_7 C10 C2 C3 C4 180.000 0.000 0
P2M CONST_8 S C4 C5 C6 180.000 0.000 0
P2M CONST_9 C4 C5 C6 C1 0.000 0.000 0
P2M CONST_10 C5 C6 C1 C2 0.000 0.000 0
P2M CONST_11 C6 C1 C2 C10 180.000 0.000 0
P2M var_2 O2 S N1 C11 -49.981 20.000 1
P2M var_3 S N1 C11 C12 163.139 20.000 3
P2M var_4 N1 C11 C12 C16 94.999 20.000 2
P2M CONST_12 C11 C12 C16 C15 180.000 0.000 0
P2M CONST_13 C12 C16 C15 C14 0.000 0.000 0
P2M CONST_14 C16 C15 C14 C13 0.000 0.000 0
P2M CONST_15 C15 C14 C13 N2 0.000 0.000 0
P2M CONST_16 C14 C13 N2 C12 0.000 0.000 0
P2M CONST_17 C13 N2 C12 C11 180.000 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
P2M chir_01 S N1 O1 O2 negativ
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
P2M plan-1 C1 0.020
P2M plan-1 C2 0.020
P2M plan-1 C6 0.020
P2M plan-1 H1 0.020
P2M plan-1 C4 0.020
P2M plan-1 C5 0.020
P2M plan-1 C3 0.020
P2M plan-1 C10 0.020
P2M plan-1 C7 0.020
P2M plan-1 C8 0.020
P2M plan-1 C9 0.020
P2M plan-1 S 0.020
P2M plan-1 H5 0.020
P2M plan-1 H6 0.020
P2M plan-1 H7 0.020
P2M plan-1 H8 0.020
P2M plan-1 H9 0.020
P2M plan-1 H10 0.020
P2M plan-2 N1 0.020
P2M plan-2 S 0.020
P2M plan-2 C11 0.020
P2M plan-2 HN1 0.020
P2M plan-3 N2 0.020
P2M plan-3 C12 0.020
P2M plan-3 C13 0.020
P2M plan-3 C14 0.020
P2M plan-3 C15 0.020
P2M plan-3 C16 0.020
P2M plan-3 C11 0.020
P2M plan-3 H13 0.020
P2M plan-3 H14 0.020
P2M plan-3 H15 0.020
P2M plan-3 H16 0.020
# ------------------------------------------------------
|
