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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
AK4 AK4 '"(7-{[2-(2-{[(3-chlorophenyl)carbamo' non-polymer 48 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AK4
#
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
AK4 CL25 CL CL 0.000 0.000 0.000 0.000
AK4 C23 C CR6 0.000 -0.796 0.341 -1.504
AK4 C22 C CR16 0.000 -0.115 0.998 -2.514
AK4 H22 H H 0.000 0.914 1.298 -2.365
AK4 C21 C CR16 0.000 -0.747 1.271 -3.713
AK4 H21 H H 0.000 -0.211 1.785 -4.502
AK4 C20 C CR16 0.000 -2.060 0.890 -3.908
AK4 H20 H H 0.000 -2.554 1.104 -4.848
AK4 C19 C CR6 0.000 -2.747 0.231 -2.896
AK4 C24 C CR16 0.000 -2.112 -0.043 -1.692
AK4 H24 H H 0.000 -2.645 -0.557 -0.902
AK4 N11 N NH1 0.000 -4.078 -0.156 -3.090
AK4 HN11 H H 0.000 -4.396 -0.431 -4.008
AK4 C10 C C 0.000 -4.936 -0.162 -2.051
AK4 O12 O O 0.000 -4.582 0.260 -0.967
AK4 N9 N NH1 0.000 -6.189 -0.633 -2.214
AK4 HN9 H H 0.000 -6.484 -0.982 -3.115
AK4 C8 C CR5 0.000 -7.074 -0.638 -1.142
AK4 N7 N NRD5 0.000 -6.796 -0.219 0.053
AK4 C6 C CR15 0.000 -7.757 -0.302 0.954
AK4 H6 H H 0.000 -7.628 0.021 1.979
AK4 C4 C CR5 0.000 -8.901 -0.816 0.498
AK4 S5 S S2 0.000 -8.685 -1.206 -1.207
AK4 C3 C CH2 0.000 -10.159 -1.027 1.301
AK4 H3 H H 0.000 -9.897 -1.217 2.344
AK4 H3A H H 0.000 -10.706 -1.884 0.903
AK4 C2 C CH2 0.000 -11.035 0.225 1.214
AK4 H2 H H 0.000 -11.295 0.414 0.170
AK4 H2A H H 0.000 -10.486 1.081 1.612
AK4 N1 N NH1 0.000 -12.258 0.021 1.994
AK4 HN1 H H 0.000 -12.406 -0.852 2.481
AK4 C13 C CR6 0.000 -13.209 1.023 2.065
AK4 N18 N NRD6 0.000 -12.991 2.208 1.505
AK4 C14 C CR56 0.000 -14.426 0.811 2.728
AK4 C15 C CR56 0.000 -15.358 1.864 2.769
AK4 N16 N NRD6 0.000 -15.047 3.024 2.175
AK4 C17 C CR16 0.000 -13.893 3.172 1.566
AK4 H17 H H 0.000 -13.672 4.121 1.094
AK4 N26 N NR5 0.000 -14.988 -0.240 3.401
AK4 N27 N NRD5 0.000 -16.253 0.162 3.852
AK4 C28 C CR15 0.000 -16.478 1.392 3.486
AK4 H28 H H 0.000 -17.376 1.959 3.697
AK4 C29 C CH2 0.000 -14.376 -1.553 3.612
AK4 H29 H H 0.000 -14.815 -2.022 4.495
AK4 H29A H H 0.000 -13.301 -1.433 3.763
AK4 C30 C C 0.000 -14.621 -2.423 2.406
AK4 O32 O OC -0.500 -14.180 -3.593 2.377
AK4 O31 O OC -0.500 -15.271 -1.975 1.435
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
AK4 CL25 n/a C23 START
AK4 C23 CL25 C22 .
AK4 C22 C23 C21 .
AK4 H22 C22 . .
AK4 C21 C22 C20 .
AK4 H21 C21 . .
AK4 C20 C21 C19 .
AK4 H20 C20 . .
AK4 C19 C20 N11 .
AK4 C24 C19 H24 .
AK4 H24 C24 . .
AK4 N11 C19 C10 .
AK4 HN11 N11 . .
AK4 C10 N11 N9 .
AK4 O12 C10 . .
AK4 N9 C10 C8 .
AK4 HN9 N9 . .
AK4 C8 N9 N7 .
AK4 N7 C8 C6 .
AK4 C6 N7 C4 .
AK4 H6 C6 . .
AK4 C4 C6 C3 .
AK4 S5 C4 . .
AK4 C3 C4 C2 .
AK4 H3 C3 . .
AK4 H3A C3 . .
AK4 C2 C3 N1 .
AK4 H2 C2 . .
AK4 H2A C2 . .
AK4 N1 C2 C13 .
AK4 HN1 N1 . .
AK4 C13 N1 C14 .
AK4 N18 C13 . .
AK4 C14 C13 N26 .
AK4 C15 C14 N16 .
AK4 N16 C15 C17 .
AK4 C17 N16 H17 .
AK4 H17 C17 . .
AK4 N26 C14 C29 .
AK4 N27 N26 C28 .
AK4 C28 N27 H28 .
AK4 H28 C28 . .
AK4 C29 N26 C30 .
AK4 H29 C29 . .
AK4 H29A C29 . .
AK4 C30 C29 O31 .
AK4 O32 C30 . .
AK4 O31 C30 . END
AK4 C28 C15 . ADD
AK4 C24 C23 . ADD
AK4 C17 N18 . ADD
AK4 C8 S5 . 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
AK4 O31 C30 deloc 1.250 0.020
AK4 C30 C29 single 1.510 0.020
AK4 O32 C30 deloc 1.250 0.020
AK4 C28 C15 single 1.440 0.020
AK4 C28 N27 double 1.350 0.020
AK4 H28 C28 single 1.083 0.020
AK4 C24 C19 double 1.390 0.020
AK4 C24 C23 single 1.390 0.020
AK4 H24 C24 single 1.083 0.020
AK4 C23 CL25 single 1.795 0.020
AK4 C22 C23 double 1.390 0.020
AK4 C21 C22 single 1.390 0.020
AK4 H22 C22 single 1.083 0.020
AK4 C17 N18 double 1.337 0.020
AK4 C17 N16 single 1.337 0.020
AK4 H17 C17 single 1.083 0.020
AK4 C19 C20 single 1.390 0.020
AK4 C20 C21 double 1.390 0.020
AK4 H20 C20 single 1.083 0.020
AK4 N16 C15 double 1.355 0.020
AK4 C15 C14 single 1.490 0.020
AK4 N18 C13 single 1.350 0.020
AK4 C13 N1 single 1.350 0.020
AK4 C14 C13 double 1.490 0.020
AK4 N26 C14 single 1.337 0.020
AK4 N9 C10 single 1.330 0.020
AK4 C10 N11 single 1.330 0.020
AK4 O12 C10 double 1.220 0.020
AK4 N7 C8 double 1.350 0.020
AK4 C8 N9 single 1.350 0.020
AK4 C8 S5 single 1.745 0.020
AK4 C4 C6 double 1.387 0.020
AK4 S5 C4 single 1.745 0.020
AK4 C3 C4 single 1.510 0.020
AK4 C6 N7 single 1.350 0.020
AK4 H6 C6 single 1.083 0.020
AK4 C2 C3 single 1.524 0.020
AK4 H3 C3 single 1.092 0.020
AK4 H3A C3 single 1.092 0.020
AK4 N1 C2 single 1.450 0.020
AK4 H2 C2 single 1.092 0.020
AK4 H2A C2 single 1.092 0.020
AK4 C29 N26 single 1.462 0.020
AK4 H29 C29 single 1.092 0.020
AK4 H29A C29 single 1.092 0.020
AK4 N27 N26 single 1.402 0.020
AK4 HN1 N1 single 1.010 0.020
AK4 HN9 N9 single 1.010 0.020
AK4 N11 C19 single 1.350 0.020
AK4 HN11 N11 single 1.010 0.020
AK4 H21 C21 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
AK4 CL25 C23 C22 120.000 3.000
AK4 CL25 C23 C24 120.000 3.000
AK4 C22 C23 C24 120.000 3.000
AK4 C23 C22 H22 120.000 3.000
AK4 C23 C22 C21 120.000 3.000
AK4 H22 C22 C21 120.000 3.000
AK4 C22 C21 H21 120.000 3.000
AK4 C22 C21 C20 120.000 3.000
AK4 H21 C21 C20 120.000 3.000
AK4 C21 C20 H20 120.000 3.000
AK4 C21 C20 C19 120.000 3.000
AK4 H20 C20 C19 120.000 3.000
AK4 C20 C19 C24 120.000 3.000
AK4 C20 C19 N11 120.000 3.000
AK4 C24 C19 N11 120.000 3.000
AK4 C19 C24 H24 120.000 3.000
AK4 C19 C24 C23 120.000 3.000
AK4 H24 C24 C23 120.000 3.000
AK4 C19 N11 HN11 120.000 3.000
AK4 C19 N11 C10 120.000 3.000
AK4 HN11 N11 C10 120.000 3.000
AK4 N11 C10 O12 123.000 3.000
AK4 N11 C10 N9 120.000 3.000
AK4 O12 C10 N9 123.000 3.000
AK4 C10 N9 HN9 120.000 3.000
AK4 C10 N9 C8 120.000 3.000
AK4 HN9 N9 C8 120.000 3.000
AK4 N9 C8 N7 108.000 3.000
AK4 N9 C8 S5 108.000 3.000
AK4 N7 C8 S5 108.000 3.000
AK4 C8 N7 C6 108.000 3.000
AK4 N7 C6 H6 126.000 3.000
AK4 N7 C6 C4 108.000 3.000
AK4 H6 C6 C4 126.000 3.000
AK4 C6 C4 S5 108.000 3.000
AK4 C6 C4 C3 126.000 3.000
AK4 S5 C4 C3 108.000 3.000
AK4 C4 S5 C8 90.315 3.000
AK4 C4 C3 H3 109.470 3.000
AK4 C4 C3 H3A 109.470 3.000
AK4 C4 C3 C2 109.470 3.000
AK4 H3 C3 H3A 107.900 3.000
AK4 H3 C3 C2 109.470 3.000
AK4 H3A C3 C2 109.470 3.000
AK4 C3 C2 H2 109.470 3.000
AK4 C3 C2 H2A 109.470 3.000
AK4 C3 C2 N1 112.000 3.000
AK4 H2 C2 H2A 107.900 3.000
AK4 H2 C2 N1 109.470 3.000
AK4 H2A C2 N1 109.470 3.000
AK4 C2 N1 HN1 118.500 3.000
AK4 C2 N1 C13 120.000 3.000
AK4 HN1 N1 C13 120.000 3.000
AK4 N1 C13 N18 120.000 3.000
AK4 N1 C13 C14 120.000 3.000
AK4 N18 C13 C14 120.000 3.000
AK4 C13 N18 C17 120.000 3.000
AK4 C13 C14 C15 120.000 3.000
AK4 C13 C14 N26 120.000 3.000
AK4 C15 C14 N26 108.000 3.000
AK4 C14 C15 N16 120.000 3.000
AK4 C14 C15 C28 120.000 3.000
AK4 N16 C15 C28 120.000 3.000
AK4 C15 N16 C17 120.000 3.000
AK4 N16 C17 H17 120.000 3.000
AK4 N16 C17 N18 120.000 3.000
AK4 H17 C17 N18 120.000 3.000
AK4 C14 N26 N27 108.000 3.000
AK4 C14 N26 C29 126.000 3.000
AK4 N27 N26 C29 108.000 3.000
AK4 N26 N27 C28 108.000 3.000
AK4 N27 C28 H28 126.000 3.000
AK4 N27 C28 C15 108.000 3.000
AK4 H28 C28 C15 108.000 3.000
AK4 N26 C29 H29 109.500 3.000
AK4 N26 C29 H29A 109.500 3.000
AK4 N26 C29 C30 109.500 3.000
AK4 H29 C29 H29A 107.900 3.000
AK4 H29 C29 C30 109.470 3.000
AK4 H29A C29 C30 109.470 3.000
AK4 C29 C30 O32 118.500 3.000
AK4 C29 C30 O31 118.500 3.000
AK4 O32 C30 O31 123.000 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
AK4 CONST_1 CL25 C23 C22 C21 180.000 0.000 0
AK4 CONST_2 C23 C22 C21 C20 0.000 0.000 0
AK4 CONST_3 C22 C21 C20 C19 0.000 0.000 0
AK4 CONST_4 C21 C20 C19 N11 180.000 0.000 0
AK4 CONST_5 C20 C19 C24 C23 0.000 0.000 0
AK4 CONST_6 C19 C24 C23 CL25 180.000 0.000 0
AK4 var_1 C20 C19 N11 C10 -146.912 20.000 1
AK4 CONST_7 C19 N11 C10 N9 180.000 0.000 0
AK4 CONST_8 N11 C10 N9 C8 180.000 0.000 0
AK4 var_2 C10 N9 C8 N7 -0.327 20.000 1
AK4 CONST_9 N9 C8 S5 C4 180.000 0.000 0
AK4 CONST_10 N9 C8 N7 C6 180.000 0.000 0
AK4 CONST_11 C8 N7 C6 C4 0.000 0.000 0
AK4 CONST_12 N7 C6 C4 C3 180.000 0.000 0
AK4 CONST_13 C6 C4 S5 C8 0.000 0.000 0
AK4 var_3 C6 C4 C3 C2 89.981 20.000 2
AK4 var_4 C4 C3 C2 N1 179.989 20.000 3
AK4 var_5 C3 C2 N1 C13 179.977 20.000 3
AK4 var_6 C2 N1 C13 C14 175.452 20.000 1
AK4 CONST_14 N1 C13 N18 C17 180.000 0.000 0
AK4 CONST_15 N1 C13 C14 N26 0.000 0.000 0
AK4 CONST_16 C13 C14 C15 N16 0.000 0.000 0
AK4 CONST_17 C14 C15 N16 C17 0.000 0.000 0
AK4 CONST_18 C15 N16 C17 N18 0.000 0.000 0
AK4 CONST_19 N16 C17 N18 C13 0.000 0.000 0
AK4 CONST_20 C13 C14 N26 C29 0.000 0.000 0
AK4 CONST_21 C14 N26 N27 C28 0.000 0.000 0
AK4 CONST_22 N26 N27 C28 C15 0.000 0.000 0
AK4 CONST_23 N27 C28 C15 C14 0.000 0.000 0
AK4 var_7 C14 N26 C29 C30 -83.996 20.000 1
AK4 var_8 N26 C29 C30 O31 -0.261 20.000 3
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
AK4 plan-1 C30 0.020
AK4 plan-1 O32 0.020
AK4 plan-1 O31 0.020
AK4 plan-1 C29 0.020
AK4 plan-2 C28 0.020
AK4 plan-2 C15 0.020
AK4 plan-2 N27 0.020
AK4 plan-2 H28 0.020
AK4 plan-2 N26 0.020
AK4 plan-2 C14 0.020
AK4 plan-2 N16 0.020
AK4 plan-2 C13 0.020
AK4 plan-2 C29 0.020
AK4 plan-2 C17 0.020
AK4 plan-2 N18 0.020
AK4 plan-2 H17 0.020
AK4 plan-2 N1 0.020
AK4 plan-2 HN1 0.020
AK4 plan-3 C24 0.020
AK4 plan-3 C23 0.020
AK4 plan-3 C19 0.020
AK4 plan-3 H24 0.020
AK4 plan-3 C22 0.020
AK4 plan-3 C20 0.020
AK4 plan-3 C21 0.020
AK4 plan-3 CL25 0.020
AK4 plan-3 H22 0.020
AK4 plan-3 H20 0.020
AK4 plan-3 N11 0.020
AK4 plan-3 H21 0.020
AK4 plan-3 HN11 0.020
AK4 plan-4 C10 0.020
AK4 plan-4 N9 0.020
AK4 plan-4 O12 0.020
AK4 plan-4 N11 0.020
AK4 plan-4 HN9 0.020
AK4 plan-4 HN11 0.020
AK4 plan-5 C8 0.020
AK4 plan-5 S5 0.020
AK4 plan-5 N7 0.020
AK4 plan-5 N9 0.020
AK4 plan-5 C4 0.020
AK4 plan-5 C6 0.020
AK4 plan-5 C3 0.020
AK4 plan-5 H6 0.020
AK4 plan-5 HN9 0.020
AK4 plan-6 N1 0.020
AK4 plan-6 C13 0.020
AK4 plan-6 C2 0.020
AK4 plan-6 HN1 0.020
AK4 plan-7 N9 0.020
AK4 plan-7 C10 0.020
AK4 plan-7 C8 0.020
AK4 plan-7 HN9 0.020
AK4 plan-8 N11 0.020
AK4 plan-8 C10 0.020
AK4 plan-8 C19 0.020
AK4 plan-8 HN11 0.020
# ------------------------------------------------------
|
