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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
CP8 CP8 '. ' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CP8
#
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
CP8 O21 O O 0.000 0.000 0.000 0.000
CP8 C19 C C 0.000 -1.119 -0.085 0.458
CP8 N16 N N 0.000 -1.958 -1.008 -0.037
CP8 C18 C CH2 0.000 -1.501 -1.893 -1.112
CP8 H181 H H 0.000 -2.017 -2.852 -1.036
CP8 H182 H H 0.000 -0.425 -2.051 -1.019
CP8 C20 C CR6 0.000 -1.805 -1.261 -2.444
CP8 C23 C CR16 0.000 -3.011 -1.513 -3.071
CP8 H23 H H 0.000 -3.737 -2.168 -2.604
CP8 C25 C CR16 0.000 -3.291 -0.929 -4.293
CP8 H25 H H 0.000 -4.240 -1.120 -4.780
CP8 C26 C CR16 0.000 -2.361 -0.102 -4.892
CP8 H26 H H 0.000 -2.578 0.351 -5.851
CP8 C24 C CR16 0.000 -1.152 0.146 -4.269
CP8 H24 H H 0.000 -0.424 0.795 -4.739
CP8 C22 C CR16 0.000 -0.874 -0.434 -3.045
CP8 H22 H H 0.000 0.073 -0.241 -2.557
CP8 C14 C CH2 0.000 -3.322 -1.145 0.479
CP8 H142 H H 0.000 -3.552 -2.202 0.625
CP8 H141 H H 0.000 -4.027 -0.715 -0.235
CP8 C17 C CH2 0.000 -1.528 0.847 1.563
CP8 H171 H H 0.000 -1.119 1.839 1.359
CP8 H172 H H 0.000 -1.123 0.475 2.507
CP8 O15 O O2 0.000 -2.948 0.927 1.653
CP8 C13 C CH1 0.000 -3.432 -0.407 1.815
CP8 H13 H H 0.000 -2.829 -0.927 2.573
CP8 C10 C CR6 0.000 -4.872 -0.373 2.254
CP8 C9 C CR16 0.000 -5.387 -1.385 3.043
CP8 H9 H H 0.000 -4.753 -2.208 3.348
CP8 C4 C CR16 0.000 -6.701 -1.347 3.440
CP8 H4 H H 0.000 -7.093 -2.146 4.057
CP8 C1 C CR6 0.000 -7.551 -0.288 3.060
CP8 C5 C CR16 0.000 -5.691 0.669 1.874
CP8 H5 H H 0.000 -5.293 1.463 1.255
CP8 C2 C CR6 0.000 -7.022 0.713 2.274
CP8 C6 C CH2 0.000 -8.030 1.803 1.925
CP8 H6C1 H H 0.000 -8.227 1.886 0.854
CP8 H6C2 H H 0.000 -7.763 2.785 2.321
CP8 S7 S ST 0.000 -9.528 1.184 2.778
CP8 O11 O OS 0.000 -10.508 0.711 1.864
CP8 O12 O OS 0.000 -9.858 1.968 3.917
CP8 N3 N N 0.000 -8.901 -0.210 3.446
CP8 C8 C CH3 0.000 -9.625 -1.178 4.273
CP8 H8C3 H H 0.000 -9.615 -2.127 3.800
CP8 H8C2 H H 0.000 -9.160 -1.253 5.222
CP8 H8C1 H H 0.000 -10.628 -0.859 4.398
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
CP8 O21 n/a C19 START
CP8 C19 O21 C17 .
CP8 N16 C19 C14 .
CP8 C18 N16 C20 .
CP8 H181 C18 . .
CP8 H182 C18 . .
CP8 C20 C18 C23 .
CP8 C23 C20 C25 .
CP8 H23 C23 . .
CP8 C25 C23 C26 .
CP8 H25 C25 . .
CP8 C26 C25 C24 .
CP8 H26 C26 . .
CP8 C24 C26 C22 .
CP8 H24 C24 . .
CP8 C22 C24 H22 .
CP8 H22 C22 . .
CP8 C14 N16 H141 .
CP8 H142 C14 . .
CP8 H141 C14 . .
CP8 C17 C19 O15 .
CP8 H171 C17 . .
CP8 H172 C17 . .
CP8 O15 C17 C13 .
CP8 C13 O15 C10 .
CP8 H13 C13 . .
CP8 C10 C13 C5 .
CP8 C9 C10 C4 .
CP8 H9 C9 . .
CP8 C4 C9 C1 .
CP8 H4 C4 . .
CP8 C1 C4 . .
CP8 C5 C10 C2 .
CP8 H5 C5 . .
CP8 C2 C5 C6 .
CP8 C6 C2 S7 .
CP8 H6C1 C6 . .
CP8 H6C2 C6 . .
CP8 S7 C6 N3 .
CP8 O11 S7 . .
CP8 O12 S7 . .
CP8 N3 S7 C8 .
CP8 C8 N3 H8C1 .
CP8 H8C3 C8 . .
CP8 H8C2 C8 . .
CP8 H8C1 C8 . END
CP8 C1 C2 . ADD
CP8 C1 N3 . ADD
CP8 C13 C14 . ADD
CP8 C20 C22 . 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
CP8 C1 C2 double 1.487 0.020
CP8 C1 N3 single 1.400 0.020
CP8 C1 C4 single 1.390 0.020
CP8 C2 C5 single 1.390 0.020
CP8 C6 C2 single 1.511 0.020
CP8 N3 S7 single 1.520 0.020
CP8 C8 N3 single 1.455 0.020
CP8 C4 C9 double 1.390 0.020
CP8 H4 C4 single 1.083 0.020
CP8 C5 C10 double 1.390 0.020
CP8 H5 C5 single 1.083 0.020
CP8 S7 C6 single 1.662 0.020
CP8 H6C1 C6 single 1.092 0.020
CP8 H6C2 C6 single 1.092 0.020
CP8 O11 S7 double 1.436 0.020
CP8 O12 S7 double 1.436 0.020
CP8 H8C1 C8 single 1.059 0.020
CP8 H8C2 C8 single 1.059 0.020
CP8 H8C3 C8 single 1.059 0.020
CP8 C9 C10 single 1.390 0.020
CP8 H9 C9 single 1.083 0.020
CP8 C10 C13 single 1.480 0.020
CP8 C13 C14 single 1.524 0.020
CP8 C13 O15 single 1.426 0.020
CP8 H13 C13 single 1.099 0.020
CP8 C14 N16 single 1.455 0.020
CP8 H141 C14 single 1.092 0.020
CP8 H142 C14 single 1.092 0.020
CP8 O15 C17 single 1.426 0.020
CP8 C18 N16 single 1.455 0.020
CP8 N16 C19 single 1.330 0.020
CP8 C17 C19 single 1.510 0.020
CP8 H171 C17 single 1.092 0.020
CP8 H172 C17 single 1.092 0.020
CP8 C20 C18 single 1.511 0.020
CP8 H181 C18 single 1.092 0.020
CP8 H182 C18 single 1.092 0.020
CP8 C19 O21 double 1.220 0.020
CP8 C20 C22 double 1.390 0.020
CP8 C23 C20 single 1.390 0.020
CP8 C22 C24 single 1.390 0.020
CP8 H22 C22 single 1.083 0.020
CP8 C25 C23 double 1.390 0.020
CP8 H23 C23 single 1.083 0.020
CP8 C24 C26 double 1.390 0.020
CP8 H24 C24 single 1.083 0.020
CP8 C26 C25 single 1.390 0.020
CP8 H25 C25 single 1.083 0.020
CP8 H26 C26 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
CP8 O21 C19 N16 123.000 3.000
CP8 O21 C19 C17 120.500 3.000
CP8 N16 C19 C17 116.500 3.000
CP8 C19 N16 C18 127.000 3.000
CP8 C19 N16 C14 127.000 3.000
CP8 C18 N16 C14 120.000 3.000
CP8 N16 C18 H181 109.470 3.000
CP8 N16 C18 H182 109.470 3.000
CP8 N16 C18 C20 109.470 3.000
CP8 H181 C18 H182 107.900 3.000
CP8 H181 C18 C20 109.470 3.000
CP8 H182 C18 C20 109.470 3.000
CP8 C18 C20 C23 120.000 3.000
CP8 C18 C20 C22 120.000 3.000
CP8 C23 C20 C22 120.000 3.000
CP8 C20 C23 H23 120.000 3.000
CP8 C20 C23 C25 120.000 3.000
CP8 H23 C23 C25 120.000 3.000
CP8 C23 C25 H25 120.000 3.000
CP8 C23 C25 C26 120.000 3.000
CP8 H25 C25 C26 120.000 3.000
CP8 C25 C26 H26 120.000 3.000
CP8 C25 C26 C24 120.000 3.000
CP8 H26 C26 C24 120.000 3.000
CP8 C26 C24 H24 120.000 3.000
CP8 C26 C24 C22 120.000 3.000
CP8 H24 C24 C22 120.000 3.000
CP8 C24 C22 H22 120.000 3.000
CP8 C24 C22 C20 120.000 3.000
CP8 H22 C22 C20 120.000 3.000
CP8 N16 C14 H142 109.470 3.000
CP8 N16 C14 H141 109.470 3.000
CP8 N16 C14 C13 105.000 3.000
CP8 H142 C14 H141 107.900 3.000
CP8 H142 C14 C13 109.470 3.000
CP8 H141 C14 C13 109.470 3.000
CP8 C19 C17 H171 109.470 3.000
CP8 C19 C17 H172 109.470 3.000
CP8 C19 C17 O15 109.470 3.000
CP8 H171 C17 H172 107.900 3.000
CP8 H171 C17 O15 109.470 3.000
CP8 H172 C17 O15 109.470 3.000
CP8 C17 O15 C13 111.800 3.000
CP8 O15 C13 H13 109.470 3.000
CP8 O15 C13 C10 109.470 3.000
CP8 O15 C13 C14 109.470 3.000
CP8 H13 C13 C10 109.470 3.000
CP8 H13 C13 C14 108.340 3.000
CP8 C10 C13 C14 109.470 3.000
CP8 C13 C10 C9 120.000 3.000
CP8 C13 C10 C5 120.000 3.000
CP8 C9 C10 C5 120.000 3.000
CP8 C10 C9 H9 120.000 3.000
CP8 C10 C9 C4 120.000 3.000
CP8 H9 C9 C4 120.000 3.000
CP8 C9 C4 H4 120.000 3.000
CP8 C9 C4 C1 120.000 3.000
CP8 H4 C4 C1 120.000 3.000
CP8 C4 C1 C2 120.000 3.000
CP8 C4 C1 N3 120.000 3.000
CP8 C2 C1 N3 120.000 3.000
CP8 C10 C5 H5 120.000 3.000
CP8 C10 C5 C2 120.000 3.000
CP8 H5 C5 C2 120.000 3.000
CP8 C5 C2 C6 120.000 3.000
CP8 C5 C2 C1 120.000 3.000
CP8 C6 C2 C1 120.000 3.000
CP8 C2 C6 H6C1 109.470 3.000
CP8 C2 C6 H6C2 109.470 3.000
CP8 C2 C6 S7 109.500 3.000
CP8 H6C1 C6 H6C2 107.900 3.000
CP8 H6C1 C6 S7 109.500 3.000
CP8 H6C2 C6 S7 109.500 3.000
CP8 C6 S7 O11 109.500 3.000
CP8 C6 S7 O12 109.500 3.000
CP8 C6 S7 N3 109.500 3.000
CP8 O11 S7 O12 109.500 3.000
CP8 O11 S7 N3 109.500 3.000
CP8 O12 S7 N3 109.500 3.000
CP8 S7 N3 C8 120.000 3.000
CP8 S7 N3 C1 120.000 3.000
CP8 C8 N3 C1 120.000 3.000
CP8 N3 C8 H8C3 109.470 3.000
CP8 N3 C8 H8C2 109.470 3.000
CP8 N3 C8 H8C1 109.470 3.000
CP8 H8C3 C8 H8C2 109.470 3.000
CP8 H8C3 C8 H8C1 109.470 3.000
CP8 H8C2 C8 H8C1 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
CP8 CONST_1 O21 C19 N16 C14 180.000 0.000 0
CP8 var_1 C19 N16 C18 C20 -89.988 20.000 1
CP8 var_2 N16 C18 C20 C23 -90.277 20.000 2
CP8 CONST_2 C18 C20 C22 C24 180.000 0.000 0
CP8 CONST_3 C18 C20 C23 C25 180.000 0.000 0
CP8 CONST_4 C20 C23 C25 C26 0.000 0.000 0
CP8 CONST_5 C23 C25 C26 C24 0.000 0.000 0
CP8 CONST_6 C25 C26 C24 C22 0.000 0.000 0
CP8 CONST_7 C26 C24 C22 C20 0.000 0.000 0
CP8 var_3 C19 N16 C14 C13 -30.000 20.000 1
CP8 var_4 O21 C19 C17 O15 150.000 20.000 3
CP8 var_5 C19 C17 O15 C13 60.000 20.000 1
CP8 var_6 C17 O15 C13 C10 180.000 20.000 1
CP8 var_7 O15 C13 C14 N16 60.000 20.000 3
CP8 var_8 O15 C13 C10 C5 29.811 20.000 1
CP8 CONST_8 C13 C10 C9 C4 180.000 0.000 0
CP8 CONST_9 C10 C9 C4 C1 0.000 0.000 0
CP8 CONST_10 C9 C4 C1 C2 0.000 0.000 0
CP8 CONST_11 C4 C1 C2 C5 0.000 0.000 0
CP8 var_9 C4 C1 N3 S7 180.000 20.000 1
CP8 CONST_12 C13 C10 C5 C2 180.000 0.000 0
CP8 CONST_13 C10 C5 C2 C6 180.000 0.000 0
CP8 var_10 C5 C2 C6 S7 180.000 20.000 2
CP8 var_11 C2 C6 S7 N3 0.000 20.000 1
CP8 var_12 C6 S7 N3 C8 180.000 20.000 1
CP8 var_13 S7 N3 C8 H8C1 -0.422 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
CP8 chir_01 S7 N3 C6 O11 negativ
CP8 chir_02 C13 C10 C14 O15 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
CP8 plan-1 C1 0.020
CP8 plan-1 C2 0.020
CP8 plan-1 N3 0.020
CP8 plan-1 C4 0.020
CP8 plan-1 C5 0.020
CP8 plan-1 C9 0.020
CP8 plan-1 C10 0.020
CP8 plan-1 C6 0.020
CP8 plan-1 H4 0.020
CP8 plan-1 H5 0.020
CP8 plan-1 H9 0.020
CP8 plan-1 C13 0.020
CP8 plan-2 N3 0.020
CP8 plan-2 C1 0.020
CP8 plan-2 S7 0.020
CP8 plan-2 C8 0.020
CP8 plan-3 N16 0.020
CP8 plan-3 C14 0.020
CP8 plan-3 C18 0.020
CP8 plan-3 C19 0.020
CP8 plan-4 C19 0.020
CP8 plan-4 N16 0.020
CP8 plan-4 C17 0.020
CP8 plan-4 O21 0.020
CP8 plan-5 C20 0.020
CP8 plan-5 C18 0.020
CP8 plan-5 C22 0.020
CP8 plan-5 C23 0.020
CP8 plan-5 C24 0.020
CP8 plan-5 C25 0.020
CP8 plan-5 C26 0.020
CP8 plan-5 H22 0.020
CP8 plan-5 H23 0.020
CP8 plan-5 H24 0.020
CP8 plan-5 H25 0.020
CP8 plan-5 H26 0.020
# ------------------------------------------------------
|
