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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
P45 P45 '2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMI' non-polymer 41 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P45
#
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
P45 CL27 CL CL 0.000 0.000 0.000 0.000
P45 C22 C CR6 0.000 -1.668 -0.478 0.002
P45 C21 C CR16 0.000 -2.329 -0.692 -1.194
P45 H21 H H 0.000 -1.805 -0.561 -2.133
P45 C20 C CR16 0.000 -3.657 -1.074 -1.192
P45 H20 H H 0.000 -4.174 -1.244 -2.129
P45 C23 C CR16 0.000 -2.339 -0.643 1.201
P45 H23 H H 0.000 -1.821 -0.479 2.138
P45 C24 C CR16 0.000 -3.670 -1.019 1.202
P45 H24 H H 0.000 -4.197 -1.141 2.140
P45 C19 C CR6 0.000 -4.326 -1.239 0.007
P45 C18 C CH2 0.000 -5.776 -1.655 0.009
P45 H181 H H 0.000 -5.988 -2.228 0.914
P45 H182 H H 0.000 -5.978 -2.274 -0.868
P45 N17 N NH1 0.000 -6.625 -0.462 -0.026
P45 HN17 H H 0.000 -6.206 0.457 -0.048
P45 C07 C CR6 0.000 -7.998 -0.594 -0.030
P45 N06 N NRD6 0.000 -8.537 -1.803 -0.003
P45 C04 C CR56 0.000 -9.866 -1.944 -0.007
P45 C03 C CR5 0.000 -10.720 -3.057 0.016
P45 C25 C CSP 0.000 -10.327 -4.433 0.053
P45 N26 N NS 0.000 -10.015 -5.525 0.082
P45 C02 C CR15 0.000 -12.040 -2.561 -0.004
P45 H02 H H 0.000 -12.941 -3.163 0.006
P45 N08 N NRD6 0.000 -8.764 0.500 -0.062
P45 C09 C CR6 0.000 -10.080 0.405 -0.067
P45 N05 N NR56 0.000 -10.665 -0.832 -0.039
P45 N01 N NRD5 0.000 -11.997 -1.256 -0.037
P45 N10 N NH1 0.000 -10.855 1.536 -0.100
P45 HN10 H H 0.000 -11.858 1.458 -0.184
P45 C11 C CR6 0.000 -10.255 2.796 -0.016
P45 C16 C CR16 0.000 -9.105 2.972 0.741
P45 H16 H H 0.000 -8.673 2.133 1.273
P45 C15 C CR16 0.000 -8.512 4.217 0.816
P45 H15 H H 0.000 -7.609 4.352 1.399
P45 C14 C CR16 0.000 -9.070 5.291 0.148
P45 H14 H H 0.000 -8.606 6.267 0.212
P45 C13 C CR16 0.000 -10.219 5.122 -0.602
P45 H13 H H 0.000 -10.654 5.966 -1.123
P45 C12 C CR16 0.000 -10.813 3.878 -0.686
P45 H12 H H 0.000 -11.713 3.746 -1.273
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
P45 CL27 n/a C22 START
P45 C22 CL27 C23 .
P45 C21 C22 C20 .
P45 H21 C21 . .
P45 C20 C21 H20 .
P45 H20 C20 . .
P45 C23 C22 C24 .
P45 H23 C23 . .
P45 C24 C23 C19 .
P45 H24 C24 . .
P45 C19 C24 C18 .
P45 C18 C19 N17 .
P45 H181 C18 . .
P45 H182 C18 . .
P45 N17 C18 C07 .
P45 HN17 N17 . .
P45 C07 N17 N08 .
P45 N06 C07 C04 .
P45 C04 N06 C03 .
P45 C03 C04 C02 .
P45 C25 C03 N26 .
P45 N26 C25 . .
P45 C02 C03 H02 .
P45 H02 C02 . .
P45 N08 C07 C09 .
P45 C09 N08 N10 .
P45 N05 C09 N01 .
P45 N01 N05 . .
P45 N10 C09 C11 .
P45 HN10 N10 . .
P45 C11 N10 C16 .
P45 C16 C11 C15 .
P45 H16 C16 . .
P45 C15 C16 C14 .
P45 H15 C15 . .
P45 C14 C15 C13 .
P45 H14 C14 . .
P45 C13 C14 C12 .
P45 H13 C13 . .
P45 C12 C13 H12 .
P45 H12 C12 . END
P45 N01 C02 . ADD
P45 C04 N05 . ADD
P45 C11 C12 . ADD
P45 C19 C20 . 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
P45 N01 C02 double 1.350 0.020
P45 N01 N05 single 1.402 0.020
P45 C02 C03 single 1.387 0.020
P45 H02 C02 single 1.083 0.020
P45 C25 C03 single 1.335 0.020
P45 C03 C04 double 1.490 0.020
P45 C04 N06 single 1.355 0.020
P45 C04 N05 single 1.337 0.020
P45 N05 C09 single 1.337 0.020
P45 N06 C07 double 1.350 0.020
P45 C07 N17 single 1.350 0.020
P45 N08 C07 single 1.350 0.020
P45 C09 N08 double 1.350 0.020
P45 N10 C09 single 1.350 0.020
P45 C11 N10 single 1.350 0.020
P45 HN10 N10 single 1.010 0.020
P45 C11 C12 double 1.390 0.020
P45 C16 C11 single 1.390 0.020
P45 C12 C13 single 1.390 0.020
P45 H12 C12 single 1.083 0.020
P45 C13 C14 double 1.390 0.020
P45 H13 C13 single 1.083 0.020
P45 C14 C15 single 1.390 0.020
P45 H14 C14 single 1.083 0.020
P45 C15 C16 double 1.390 0.020
P45 H15 C15 single 1.083 0.020
P45 H16 C16 single 1.083 0.020
P45 N17 C18 single 1.450 0.020
P45 HN17 N17 single 1.010 0.020
P45 C18 C19 single 1.511 0.020
P45 H181 C18 single 1.092 0.020
P45 H182 C18 single 1.092 0.020
P45 C19 C24 single 1.390 0.020
P45 C19 C20 double 1.390 0.020
P45 C20 C21 single 1.390 0.020
P45 H20 C20 single 1.083 0.020
P45 C21 C22 double 1.390 0.020
P45 H21 C21 single 1.083 0.020
P45 C23 C22 single 1.390 0.020
P45 C22 CL27 single 1.795 0.020
P45 C24 C23 double 1.390 0.020
P45 H23 C23 single 1.083 0.020
P45 H24 C24 single 1.083 0.020
P45 N26 C25 triple 1.158 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
P45 CL27 C22 C21 120.000 3.000
P45 CL27 C22 C23 120.000 3.000
P45 C21 C22 C23 120.000 3.000
P45 C22 C21 H21 120.000 3.000
P45 C22 C21 C20 120.000 3.000
P45 H21 C21 C20 120.000 3.000
P45 C21 C20 H20 120.000 3.000
P45 C21 C20 C19 120.000 3.000
P45 H20 C20 C19 120.000 3.000
P45 C22 C23 H23 120.000 3.000
P45 C22 C23 C24 120.000 3.000
P45 H23 C23 C24 120.000 3.000
P45 C23 C24 H24 120.000 3.000
P45 C23 C24 C19 120.000 3.000
P45 H24 C24 C19 120.000 3.000
P45 C24 C19 C18 120.000 3.000
P45 C24 C19 C20 120.000 3.000
P45 C18 C19 C20 120.000 3.000
P45 C19 C18 H181 109.470 3.000
P45 C19 C18 H182 109.470 3.000
P45 C19 C18 N17 109.500 3.000
P45 H181 C18 H182 107.900 3.000
P45 H181 C18 N17 109.470 3.000
P45 H182 C18 N17 109.470 3.000
P45 C18 N17 HN17 118.500 3.000
P45 C18 N17 C07 120.000 3.000
P45 HN17 N17 C07 120.000 3.000
P45 N17 C07 N06 120.000 3.000
P45 N17 C07 N08 120.000 3.000
P45 N06 C07 N08 120.000 3.000
P45 C07 N06 C04 120.000 3.000
P45 N06 C04 C03 120.000 3.000
P45 N06 C04 N05 120.000 3.000
P45 C03 C04 N05 108.000 3.000
P45 C04 C03 C25 108.000 3.000
P45 C04 C03 C02 108.000 3.000
P45 C25 C03 C02 108.000 3.000
P45 C03 C25 N26 180.000 3.000
P45 C03 C02 H02 126.000 3.000
P45 C03 C02 N01 108.000 3.000
P45 H02 C02 N01 126.000 3.000
P45 C07 N08 C09 120.000 3.000
P45 N08 C09 N05 120.000 3.000
P45 N08 C09 N10 120.000 3.000
P45 N05 C09 N10 120.000 3.000
P45 C09 N05 N01 120.000 3.000
P45 C09 N05 C04 120.000 3.000
P45 N01 N05 C04 120.000 3.000
P45 N05 N01 C02 108.000 3.000
P45 C09 N10 HN10 120.000 3.000
P45 C09 N10 C11 120.000 3.000
P45 HN10 N10 C11 120.000 3.000
P45 N10 C11 C16 120.000 3.000
P45 N10 C11 C12 120.000 3.000
P45 C16 C11 C12 120.000 3.000
P45 C11 C16 H16 120.000 3.000
P45 C11 C16 C15 120.000 3.000
P45 H16 C16 C15 120.000 3.000
P45 C16 C15 H15 120.000 3.000
P45 C16 C15 C14 120.000 3.000
P45 H15 C15 C14 120.000 3.000
P45 C15 C14 H14 120.000 3.000
P45 C15 C14 C13 120.000 3.000
P45 H14 C14 C13 120.000 3.000
P45 C14 C13 H13 120.000 3.000
P45 C14 C13 C12 120.000 3.000
P45 H13 C13 C12 120.000 3.000
P45 C13 C12 H12 120.000 3.000
P45 C13 C12 C11 120.000 3.000
P45 H12 C12 C11 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
P45 CONST_1 CL27 C22 C21 C20 180.000 0.000 0
P45 CONST_2 C22 C21 C20 C19 0.000 0.000 0
P45 CONST_3 CL27 C22 C23 C24 180.000 0.000 0
P45 CONST_4 C22 C23 C24 C19 0.000 0.000 0
P45 CONST_5 C23 C24 C19 C18 180.000 0.000 0
P45 CONST_6 C24 C19 C20 C21 0.000 0.000 0
P45 var_1 C24 C19 C18 N17 90.034 20.000 2
P45 var_2 C19 C18 N17 C07 -179.991 20.000 3
P45 var_3 C18 N17 C07 N08 179.970 20.000 1
P45 CONST_7 N17 C07 N06 C04 180.000 0.000 0
P45 CONST_8 C07 N06 C04 C03 180.000 0.000 0
P45 CONST_9 N06 C04 N05 C09 0.000 0.000 0
P45 CONST_10 N06 C04 C03 C02 180.000 0.000 0
P45 var_4 C04 C03 C25 N26 -43.416 20.000 1
P45 CONST_11 C04 C03 C02 N01 0.000 0.000 0
P45 CONST_12 N17 C07 N08 C09 180.000 0.000 0
P45 CONST_13 C07 N08 C09 N10 180.000 0.000 0
P45 CONST_14 N08 C09 N05 N01 180.000 0.000 0
P45 CONST_15 C09 N05 N01 C02 180.000 0.000 0
P45 CONST_16 N05 N01 C02 C03 0.000 0.000 0
P45 var_5 N08 C09 N10 C11 -5.301 20.000 1
P45 var_6 C09 N10 C11 C16 -33.097 20.000 1
P45 CONST_17 N10 C11 C12 C13 180.000 0.000 0
P45 CONST_18 N10 C11 C16 C15 180.000 0.000 0
P45 CONST_19 C11 C16 C15 C14 0.000 0.000 0
P45 CONST_20 C16 C15 C14 C13 0.000 0.000 0
P45 CONST_21 C15 C14 C13 C12 0.000 0.000 0
P45 CONST_22 C14 C13 C12 C11 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
P45 plan-1 N01 0.020
P45 plan-1 C02 0.020
P45 plan-1 N05 0.020
P45 plan-1 C03 0.020
P45 plan-1 H02 0.020
P45 plan-1 C04 0.020
P45 plan-1 C25 0.020
P45 plan-1 N06 0.020
P45 plan-1 C07 0.020
P45 plan-1 N08 0.020
P45 plan-1 C09 0.020
P45 plan-1 N17 0.020
P45 plan-1 N10 0.020
P45 plan-1 HN17 0.020
P45 plan-1 HN10 0.020
P45 plan-2 N10 0.020
P45 plan-2 C09 0.020
P45 plan-2 C11 0.020
P45 plan-2 HN10 0.020
P45 plan-3 C11 0.020
P45 plan-3 N10 0.020
P45 plan-3 C12 0.020
P45 plan-3 C16 0.020
P45 plan-3 C13 0.020
P45 plan-3 C14 0.020
P45 plan-3 C15 0.020
P45 plan-3 H12 0.020
P45 plan-3 H13 0.020
P45 plan-3 H14 0.020
P45 plan-3 H15 0.020
P45 plan-3 H16 0.020
P45 plan-3 HN10 0.020
P45 plan-4 N17 0.020
P45 plan-4 C07 0.020
P45 plan-4 C18 0.020
P45 plan-4 HN17 0.020
P45 plan-5 C19 0.020
P45 plan-5 C18 0.020
P45 plan-5 C20 0.020
P45 plan-5 C24 0.020
P45 plan-5 C21 0.020
P45 plan-5 C22 0.020
P45 plan-5 C23 0.020
P45 plan-5 H20 0.020
P45 plan-5 H21 0.020
P45 plan-5 CL27 0.020
P45 plan-5 H23 0.020
P45 plan-5 H24 0.020
# ------------------------------------------------------
|
