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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
IP4 IP4 '1-METHYL-2-OXY-5,5-DIMETHYL PYRROLID' non-polymer 22 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP4
#
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
IP4 O2 O O 0.000 0.000 0.000 0.000
IP4 C2 C C 0.000 -1.200 -0.007 -0.172
IP4 C3 C CH2 0.000 -2.233 -0.024 0.934
IP4 H31 H H 0.000 -2.365 0.961 1.386
IP4 H32 H H 0.000 -1.987 -0.750 1.712
IP4 C4 C CH2 0.000 -3.539 -0.447 0.226
IP4 H41 H H 0.000 -4.422 0.068 0.609
IP4 H42 H H 0.000 -3.710 -1.526 0.248
IP4 C5 C CT 0.000 -3.267 0.002 -1.228
IP4 CM2 C CH3 0.000 -3.827 1.407 -1.461
IP4 HM23 H H 0.000 -4.872 1.404 -1.290
IP4 HM22 H H 0.000 -3.363 2.088 -0.795
IP4 HM21 H H 0.000 -3.634 1.704 -2.460
IP4 CM3 C CH3 0.000 -3.891 -0.986 -2.214
IP4 HM33 H H 0.000 -3.471 -1.947 -2.066
IP4 HM32 H H 0.000 -4.938 -1.031 -2.056
IP4 HM31 H H 0.000 -3.698 -0.667 -3.206
IP4 N1 N N 0.000 -1.807 -0.001 -1.370
IP4 CM1 C CH3 0.000 -1.102 0.007 -2.653
IP4 HM13 H H 0.000 -1.368 -0.855 -3.210
IP4 HM12 H H 0.000 -1.368 0.875 -3.200
IP4 HM11 H H 0.000 -0.056 0.006 -2.484
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
IP4 O2 n/a C2 START
IP4 C2 O2 C3 .
IP4 C3 C2 C4 .
IP4 H31 C3 . .
IP4 H32 C3 . .
IP4 C4 C3 C5 .
IP4 H41 C4 . .
IP4 H42 C4 . .
IP4 C5 C4 N1 .
IP4 CM2 C5 HM21 .
IP4 HM23 CM2 . .
IP4 HM22 CM2 . .
IP4 HM21 CM2 . .
IP4 CM3 C5 HM31 .
IP4 HM33 CM3 . .
IP4 HM32 CM3 . .
IP4 HM31 CM3 . .
IP4 N1 C5 CM1 .
IP4 CM1 N1 HM11 .
IP4 HM13 CM1 . .
IP4 HM12 CM1 . .
IP4 HM11 CM1 . END
IP4 N1 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
IP4 N1 C2 single 1.330 0.020
IP4 N1 C5 single 1.455 0.020
IP4 CM1 N1 single 1.455 0.020
IP4 C2 O2 double 1.220 0.020
IP4 C3 C2 single 1.510 0.020
IP4 C4 C3 single 1.524 0.020
IP4 H31 C3 single 1.092 0.020
IP4 H32 C3 single 1.092 0.020
IP4 C5 C4 single 1.524 0.020
IP4 H41 C4 single 1.092 0.020
IP4 H42 C4 single 1.092 0.020
IP4 CM2 C5 single 1.524 0.020
IP4 CM3 C5 single 1.524 0.020
IP4 HM11 CM1 single 1.059 0.020
IP4 HM12 CM1 single 1.059 0.020
IP4 HM13 CM1 single 1.059 0.020
IP4 HM21 CM2 single 1.059 0.020
IP4 HM22 CM2 single 1.059 0.020
IP4 HM23 CM2 single 1.059 0.020
IP4 HM31 CM3 single 1.059 0.020
IP4 HM32 CM3 single 1.059 0.020
IP4 HM33 CM3 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
IP4 O2 C2 C3 120.500 3.000
IP4 O2 C2 N1 123.000 3.000
IP4 C3 C2 N1 116.500 3.000
IP4 C2 C3 H31 109.470 3.000
IP4 C2 C3 H32 109.470 3.000
IP4 C2 C3 C4 109.470 3.000
IP4 H31 C3 H32 107.900 3.000
IP4 H31 C3 C4 109.470 3.000
IP4 H32 C3 C4 109.470 3.000
IP4 C3 C4 H41 109.470 3.000
IP4 C3 C4 H42 109.470 3.000
IP4 C3 C4 C5 111.000 3.000
IP4 H41 C4 H42 107.900 3.000
IP4 H41 C4 C5 109.470 3.000
IP4 H42 C4 C5 109.470 3.000
IP4 C4 C5 CM2 111.000 3.000
IP4 C4 C5 CM3 111.000 3.000
IP4 C4 C5 N1 111.600 3.000
IP4 CM2 C5 CM3 111.000 3.000
IP4 CM2 C5 N1 111.600 3.000
IP4 CM3 C5 N1 111.600 3.000
IP4 C5 CM2 HM23 109.470 3.000
IP4 C5 CM2 HM22 109.470 3.000
IP4 C5 CM2 HM21 109.470 3.000
IP4 HM23 CM2 HM22 109.470 3.000
IP4 HM23 CM2 HM21 109.470 3.000
IP4 HM22 CM2 HM21 109.470 3.000
IP4 C5 CM3 HM33 109.470 3.000
IP4 C5 CM3 HM32 109.470 3.000
IP4 C5 CM3 HM31 109.470 3.000
IP4 HM33 CM3 HM32 109.470 3.000
IP4 HM33 CM3 HM31 109.470 3.000
IP4 HM32 CM3 HM31 109.470 3.000
IP4 C5 N1 CM1 120.000 3.000
IP4 C5 N1 C2 121.000 3.000
IP4 CM1 N1 C2 127.000 3.000
IP4 N1 CM1 HM13 109.470 3.000
IP4 N1 CM1 HM12 109.470 3.000
IP4 N1 CM1 HM11 109.470 3.000
IP4 HM13 CM1 HM12 109.470 3.000
IP4 HM13 CM1 HM11 109.470 3.000
IP4 HM12 CM1 HM11 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
IP4 var_1 O2 C2 C3 C4 -150.000 20.000 3
IP4 var_2 C2 C3 C4 C5 -30.000 20.000 3
IP4 var_3 C3 C4 C5 N1 30.000 20.000 1
IP4 var_4 C4 C5 CM2 HM21 179.942 20.000 1
IP4 var_5 C4 C5 CM3 HM31 -179.979 20.000 1
IP4 var_6 C4 C5 N1 CM1 150.000 20.000 1
IP4 CONST_1 C5 N1 C2 O2 180.000 0.000 0
IP4 var_7 C5 N1 CM1 HM11 179.777 20.000 1
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
IP4 chir_01 C5 N1 C4 CM2 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
IP4 plan-1 N1 0.020
IP4 plan-1 C2 0.020
IP4 plan-1 C5 0.020
IP4 plan-1 CM1 0.020
IP4 plan-2 C2 0.020
IP4 plan-2 N1 0.020
IP4 plan-2 O2 0.020
IP4 plan-2 C3 0.020
# ------------------------------------------------------
|
