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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
APT APT '2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-M' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APT
#
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
APT O3 O OC -0.500 0.000 0.000 0.000
APT C7 C C 0.000 -0.838 -0.232 0.899
APT O2 O OC -0.500 -0.456 -0.453 2.069
APT C3 C CR6 0.000 -2.278 -0.247 0.579
APT C2 C CR16 0.000 -2.707 -0.001 -0.729
APT H2 H H 0.000 -1.982 0.201 -1.509
APT C4 C CR16 0.000 -3.216 -0.506 1.583
APT H4 H H 0.000 -2.886 -0.702 2.596
APT C5 C CR16 0.000 -4.554 -0.514 1.282
APT H5 H H 0.000 -5.282 -0.706 2.061
APT C6 C CR6 0.000 -4.978 -0.274 -0.022
APT C1 C CR16 0.000 -4.046 -0.015 -1.023
APT H1 H H 0.000 -4.379 0.176 -2.036
APT N4 N NH1 0.000 -6.335 -0.288 -0.324
APT HN4 H H 0.000 -6.644 -0.109 -1.269
APT C8 C CH2 0.000 -7.316 -0.560 0.728
APT H82 H H 0.000 -7.227 0.194 1.513
APT H81 H H 0.000 -7.129 -1.549 1.152
APT C13 C CR6 0.000 -8.705 -0.518 0.144
APT C14 C CR16 0.000 -9.315 -1.701 -0.273
APT H9 H H 0.000 -8.786 -2.640 -0.172
APT N9 N NRD6 0.000 -10.526 -1.688 -0.786
APT N7 N NRD6 0.000 -9.329 0.635 0.031
APT C12 C CR66 0.000 -10.555 0.671 -0.485
APT C9 C CR66 0.000 -11.178 -0.530 -0.910
APT C11 C CR6 0.000 -11.272 1.886 -0.628
APT O6 O OH1 0.000 -10.727 3.062 -0.239
APT HO6 H H 0.000 -10.951 3.229 0.686
APT N1 N NRD6 0.000 -12.486 1.843 -1.149
APT C10 C CR6 0.000 -13.034 0.693 -1.535
APT N2 N NH2 0.000 -14.307 0.713 -2.072
APT H22 H H 0.000 -14.752 -0.147 -2.375
APT H21 H H 0.000 -14.811 1.589 -2.170
APT N3 N NR16 1.000 -12.415 -0.466 -1.420
APT H3 H H 0.000 -12.891 -1.338 -1.728
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
APT O3 n/a C7 START
APT C7 O3 C3 .
APT O2 C7 . .
APT C3 C7 C4 .
APT C2 C3 H2 .
APT H2 C2 . .
APT C4 C3 C5 .
APT H4 C4 . .
APT C5 C4 C6 .
APT H5 C5 . .
APT C6 C5 N4 .
APT C1 C6 H1 .
APT H1 C1 . .
APT N4 C6 C8 .
APT HN4 N4 . .
APT C8 N4 C13 .
APT H82 C8 . .
APT H81 C8 . .
APT C13 C8 N7 .
APT C14 C13 N9 .
APT H9 C14 . .
APT N9 C14 . .
APT N7 C13 C12 .
APT C12 N7 C11 .
APT C9 C12 . .
APT C11 C12 N1 .
APT O6 C11 HO6 .
APT HO6 O6 . .
APT N1 C11 C10 .
APT C10 N1 N3 .
APT N2 C10 H21 .
APT H22 N2 . .
APT H21 N2 . .
APT N3 C10 H3 .
APT H3 N3 . END
APT N9 C9 . ADD
APT C9 N3 . ADD
APT 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
APT C13 C8 single 1.511 0.020
APT C8 N4 single 1.450 0.020
APT H82 C8 single 1.092 0.020
APT H81 C8 single 1.092 0.020
APT N9 C9 double 1.350 0.020
APT N9 C14 single 1.337 0.020
APT C9 N3 single 1.337 0.020
APT C9 C12 single 1.490 0.020
APT N3 C10 double 1.337 0.020
APT H3 N3 single 1.040 0.020
APT N2 C10 single 1.355 0.020
APT C10 N1 single 1.350 0.020
APT H21 N2 single 1.010 0.020
APT H22 N2 single 1.010 0.020
APT N1 C11 double 1.350 0.020
APT O6 C11 single 1.362 0.020
APT C11 C12 single 1.490 0.020
APT HO6 O6 single 0.967 0.020
APT C12 N7 double 1.350 0.020
APT N7 C13 single 1.350 0.020
APT C14 C13 double 1.390 0.020
APT H9 C14 single 1.083 0.020
APT N4 C6 single 1.350 0.020
APT HN4 N4 single 1.010 0.020
APT C1 C2 double 1.390 0.020
APT C1 C6 single 1.390 0.020
APT H1 C1 single 1.083 0.020
APT C2 C3 single 1.390 0.020
APT H2 C2 single 1.083 0.020
APT C4 C3 double 1.390 0.020
APT C3 C7 single 1.500 0.020
APT C5 C4 single 1.390 0.020
APT H4 C4 single 1.083 0.020
APT C6 C5 double 1.390 0.020
APT H5 C5 single 1.083 0.020
APT O2 C7 deloc 1.250 0.020
APT C7 O3 deloc 1.250 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
APT O3 C7 O2 123.000 3.000
APT O3 C7 C3 120.000 3.000
APT O2 C7 C3 120.000 3.000
APT C7 C3 C2 120.000 3.000
APT C7 C3 C4 120.000 3.000
APT C2 C3 C4 120.000 3.000
APT C3 C2 H2 120.000 3.000
APT C3 C2 C1 120.000 3.000
APT H2 C2 C1 120.000 3.000
APT C3 C4 H4 120.000 3.000
APT C3 C4 C5 120.000 3.000
APT H4 C4 C5 120.000 3.000
APT C4 C5 H5 120.000 3.000
APT C4 C5 C6 120.000 3.000
APT H5 C5 C6 120.000 3.000
APT C5 C6 C1 120.000 3.000
APT C5 C6 N4 120.000 3.000
APT C1 C6 N4 120.000 3.000
APT C6 C1 H1 120.000 3.000
APT C6 C1 C2 120.000 3.000
APT H1 C1 C2 120.000 3.000
APT C6 N4 HN4 120.000 3.000
APT C6 N4 C8 120.000 3.000
APT HN4 N4 C8 118.500 3.000
APT N4 C8 H82 109.470 3.000
APT N4 C8 H81 109.470 3.000
APT N4 C8 C13 109.500 3.000
APT H82 C8 H81 107.900 3.000
APT H82 C8 C13 109.470 3.000
APT H81 C8 C13 109.470 3.000
APT C8 C13 C14 120.000 3.000
APT C8 C13 N7 120.000 3.000
APT C14 C13 N7 120.000 3.000
APT C13 C14 H9 120.000 3.000
APT C13 C14 N9 120.000 3.000
APT H9 C14 N9 120.000 3.000
APT C14 N9 C9 120.000 3.000
APT C13 N7 C12 120.000 3.000
APT N7 C12 C9 120.000 3.000
APT N7 C12 C11 120.000 3.000
APT C9 C12 C11 120.000 3.000
APT C12 C9 N9 120.000 3.000
APT C12 C9 N3 120.000 3.000
APT N9 C9 N3 120.000 3.000
APT C12 C11 O6 120.000 3.000
APT C12 C11 N1 120.000 3.000
APT O6 C11 N1 120.000 3.000
APT C11 O6 HO6 109.470 3.000
APT C11 N1 C10 120.000 3.000
APT N1 C10 N2 120.000 3.000
APT N1 C10 N3 120.000 3.000
APT N2 C10 N3 120.000 3.000
APT C10 N2 H22 120.000 3.000
APT C10 N2 H21 120.000 3.000
APT H22 N2 H21 120.000 3.000
APT C10 N3 H3 120.000 3.000
APT C10 N3 C9 120.000 3.000
APT H3 N3 C9 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
APT var_1 O3 C7 C3 C4 179.995 20.000 1
APT CONST_1 C7 C3 C2 C1 180.000 0.000 0
APT CONST_2 C7 C3 C4 C5 180.000 0.000 0
APT CONST_3 C3 C4 C5 C6 0.000 0.000 0
APT CONST_4 C4 C5 C6 N4 180.000 0.000 0
APT CONST_5 C5 C6 C1 C2 0.000 0.000 0
APT CONST_6 C6 C1 C2 C3 0.000 0.000 0
APT var_2 C5 C6 N4 C8 -0.300 20.000 1
APT var_3 C6 N4 C8 C13 -179.981 20.000 3
APT var_4 N4 C8 C13 N7 -84.957 20.000 2
APT CONST_7 C8 C13 C14 N9 180.000 0.000 0
APT CONST_8 C13 C14 N9 C9 0.000 0.000 0
APT CONST_9 C14 N9 C9 C12 0.000 0.000 0
APT CONST_10 C8 C13 N7 C12 180.000 0.000 0
APT CONST_11 C13 N7 C12 C11 180.000 0.000 0
APT CONST_12 N7 C12 C9 N9 0.000 0.000 0
APT CONST_13 C12 C9 N3 C10 0.000 0.000 0
APT CONST_14 N7 C12 C11 N1 180.000 0.000 0
APT var_5 C12 C11 O6 HO6 -90.025 20.000 1
APT CONST_15 C12 C11 N1 C10 0.000 0.000 0
APT CONST_16 C11 N1 C10 N3 0.000 0.000 0
APT CONST_17 N1 C10 N2 H21 0.052 0.000 0
APT CONST_18 N1 C10 N3 C9 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
APT plan-1 N9 0.020
APT plan-1 C9 0.020
APT plan-1 C14 0.020
APT plan-1 N7 0.020
APT plan-1 C13 0.020
APT plan-1 N3 0.020
APT plan-1 C12 0.020
APT plan-1 C10 0.020
APT plan-1 N1 0.020
APT plan-1 C11 0.020
APT plan-1 H3 0.020
APT plan-1 N2 0.020
APT plan-1 O6 0.020
APT plan-1 C8 0.020
APT plan-1 H9 0.020
APT plan-1 H22 0.020
APT plan-1 H21 0.020
APT plan-2 N2 0.020
APT plan-2 C10 0.020
APT plan-2 H21 0.020
APT plan-2 H22 0.020
APT plan-3 N4 0.020
APT plan-3 C8 0.020
APT plan-3 C6 0.020
APT plan-3 HN4 0.020
APT plan-4 C1 0.020
APT plan-4 C2 0.020
APT plan-4 C6 0.020
APT plan-4 H1 0.020
APT plan-4 C3 0.020
APT plan-4 C4 0.020
APT plan-4 C5 0.020
APT plan-4 H2 0.020
APT plan-4 C7 0.020
APT plan-4 H4 0.020
APT plan-4 H5 0.020
APT plan-4 N4 0.020
APT plan-4 HN4 0.020
APT plan-5 C7 0.020
APT plan-5 C3 0.020
APT plan-5 O2 0.020
APT plan-5 O3 0.020
# ------------------------------------------------------
|
