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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
299 299 '2,6-DIFORMYL-4-METHYLPHENYL DIHYDROG' non-polymer 23 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_299
#
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
299 O22 O O 0.000 0.000 0.000 0.000
299 C12 C C1 0.000 -1.125 0.368 0.263
299 H12 H H 0.000 -1.349 0.758 1.242
299 C6 C CR6 0.000 -2.181 0.284 -0.753
299 C1 C CR16 0.000 -1.894 -0.224 -2.025
299 H1 H H 0.000 -0.892 -0.560 -2.258
299 C5 C CR6 0.000 -3.485 0.710 -0.451
299 O13 O O2 0.000 -3.775 1.200 0.775
299 P14 P P 0.000 -4.227 -0.052 1.680
299 O17 O OP -0.666 -3.096 -1.054 1.756
299 O16 O OP -0.666 -5.442 -0.710 1.062
299 O15 O OP -0.666 -4.569 0.429 3.073
299 C4 C CR6 0.000 -4.483 0.623 -1.434
299 C11 C C1 0.000 -5.851 1.063 -1.135
299 H11 H H 0.000 -6.090 1.455 -0.161
299 O20 O O 0.000 -6.712 0.986 -1.986
299 C3 C CR16 0.000 -4.169 0.115 -2.700
299 H3 H H 0.000 -4.937 0.048 -3.460
299 C2 C CR6 0.000 -2.883 -0.300 -2.982
299 C7 C CH3 0.000 -2.560 -0.846 -4.350
299 H73 H H 0.000 -1.778 -1.556 -4.271
299 H72 H H 0.000 -3.420 -1.313 -4.756
299 H71 H H 0.000 -2.255 -0.055 -4.984
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
299 O22 n/a C12 START
299 C12 O22 C6 .
299 H12 C12 . .
299 C6 C12 C5 .
299 C1 C6 H1 .
299 H1 C1 . .
299 C5 C6 C4 .
299 O13 C5 P14 .
299 P14 O13 O15 .
299 O17 P14 . .
299 O16 P14 . .
299 O15 P14 . .
299 C4 C5 C3 .
299 C11 C4 O20 .
299 H11 C11 . .
299 O20 C11 . .
299 C3 C4 C2 .
299 H3 C3 . .
299 C2 C3 C7 .
299 C7 C2 H71 .
299 H73 C7 . .
299 H72 C7 . .
299 H71 C7 . END
299 C1 C2 . 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
299 C1 C2 double 1.390 0.020
299 C1 C6 single 1.390 0.020
299 H1 C1 single 1.083 0.020
299 C2 C3 single 1.390 0.020
299 C7 C2 single 1.506 0.020
299 C3 C4 double 1.390 0.020
299 H3 C3 single 1.083 0.020
299 C4 C5 single 1.487 0.020
299 C11 C4 single 1.480 0.020
299 C5 C6 double 1.487 0.020
299 O13 C5 single 1.370 0.020
299 C6 C12 single 1.480 0.020
299 H71 C7 single 1.059 0.020
299 H72 C7 single 1.059 0.020
299 H73 C7 single 1.059 0.020
299 O20 C11 double 1.220 0.020
299 H11 C11 single 1.077 0.020
299 C12 O22 double 1.220 0.020
299 H12 C12 single 1.077 0.020
299 P14 O13 single 1.610 0.020
299 O15 P14 deloc 1.510 0.020
299 O16 P14 deloc 1.510 0.020
299 O17 P14 deloc 1.510 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
299 O22 C12 H12 123.000 3.000
299 O22 C12 C6 120.000 3.000
299 H12 C12 C6 120.000 3.000
299 C12 C6 C1 120.000 3.000
299 C12 C6 C5 120.000 3.000
299 C1 C6 C5 120.000 3.000
299 C6 C1 H1 120.000 3.000
299 C6 C1 C2 120.000 3.000
299 H1 C1 C2 120.000 3.000
299 C6 C5 O13 120.000 3.000
299 C6 C5 C4 120.000 3.000
299 O13 C5 C4 120.000 3.000
299 C5 O13 P14 120.000 3.000
299 O13 P14 O17 108.200 3.000
299 O13 P14 O16 108.200 3.000
299 O13 P14 O15 108.200 3.000
299 O17 P14 O16 119.900 3.000
299 O17 P14 O15 119.900 3.000
299 O16 P14 O15 119.900 3.000
299 C5 C4 C11 120.000 3.000
299 C5 C4 C3 120.000 3.000
299 C11 C4 C3 120.000 3.000
299 C4 C11 H11 120.000 3.000
299 C4 C11 O20 120.000 3.000
299 H11 C11 O20 123.000 3.000
299 C4 C3 H3 120.000 3.000
299 C4 C3 C2 120.000 3.000
299 H3 C3 C2 120.000 3.000
299 C3 C2 C7 120.000 3.000
299 C3 C2 C1 120.000 3.000
299 C7 C2 C1 120.000 3.000
299 C2 C7 H73 109.470 3.000
299 C2 C7 H72 109.470 3.000
299 C2 C7 H71 109.470 3.000
299 H73 C7 H72 109.470 3.000
299 H73 C7 H71 109.470 3.000
299 H72 C7 H71 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
299 var_1 O22 C12 C6 C5 179.978 20.000 1
299 CONST_1 C12 C6 C1 C2 180.000 0.000 0
299 CONST_2 C6 C1 C2 C3 0.000 0.000 0
299 CONST_3 C12 C6 C5 C4 180.000 0.000 0
299 var_2 C6 C5 O13 P14 -90.013 20.000 1
299 var_3 C5 O13 P14 O15 -179.975 20.000 1
299 CONST_4 C6 C5 C4 C3 0.000 0.000 0
299 var_4 C5 C4 C11 O20 -179.969 20.000 1
299 CONST_5 C5 C4 C3 C2 0.000 0.000 0
299 CONST_6 C4 C3 C2 C7 180.000 0.000 0
299 var_5 C3 C2 C7 H71 90.067 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
299 plan-1 C1 0.020
299 plan-1 C2 0.020
299 plan-1 C6 0.020
299 plan-1 H1 0.020
299 plan-1 C3 0.020
299 plan-1 C4 0.020
299 plan-1 C5 0.020
299 plan-1 C7 0.020
299 plan-1 H3 0.020
299 plan-1 C11 0.020
299 plan-1 O13 0.020
299 plan-1 C12 0.020
299 plan-1 H11 0.020
299 plan-1 H12 0.020
299 plan-2 C11 0.020
299 plan-2 C4 0.020
299 plan-2 O20 0.020
299 plan-2 H11 0.020
299 plan-3 C12 0.020
299 plan-3 C6 0.020
299 plan-3 O22 0.020
299 plan-3 H12 0.020
# ------------------------------------------------------
|
