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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
AYM AYM '3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-N-[' non-polymer 44 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYM
#
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
AYM O11 O O 0.000 0.000 0.000 0.000
AYM C10 C C 0.000 -1.046 -0.598 0.178
AYM C09 C C1 0.000 -2.043 -0.658 -0.890
AYM H09 H H 0.000 -2.998 -1.122 -0.710
AYM C08 C C1 0.000 -1.766 -0.133 -2.103
AYM H08 H H 0.000 -0.811 0.330 -2.284
AYM C05 C CR6 0.000 -2.769 -0.194 -3.176
AYM C04 C CR16 0.000 -4.009 -0.799 -2.954
AYM H04 H H 0.000 -4.232 -1.228 -1.986
AYM N03 N NRD6 0.000 -4.907 -0.850 -3.915
AYM C06 C CR16 0.000 -2.491 0.348 -4.443
AYM H06 H H 0.000 -1.538 0.820 -4.647
AYM C07 C CR16 0.000 -3.453 0.267 -5.412
AYM H07 H H 0.000 -3.271 0.674 -6.399
AYM C02 C CR6 0.000 -4.671 -0.344 -5.117
AYM N01 N NH2 0.000 -5.647 -0.427 -6.097
AYM H012 H H 0.000 -5.482 -0.047 -7.024
AYM H011 H H 0.000 -6.540 -0.870 -5.899
AYM N12 N N 0.000 -1.284 -1.202 1.357
AYM C13 C CH3 0.000 -0.320 -1.078 2.453
AYM H133 H H 0.000 -0.758 -0.537 3.252
AYM H132 H H 0.000 -0.041 -2.042 2.792
AYM H131 H H 0.000 0.541 -0.563 2.111
AYM C14 C CH2 0.000 -2.509 -1.984 1.545
AYM H141 H H 0.000 -2.321 -2.788 2.259
AYM H142 H H 0.000 -2.816 -2.413 0.589
AYM C15 C CR5 0.000 -3.602 -1.088 2.070
AYM N19 N NR5 0.000 -3.863 -0.861 3.394
AYM C20 C CH3 0.000 -3.123 -1.453 4.511
AYM H203 H H 0.000 -2.125 -1.631 4.212
AYM H202 H H 0.000 -3.138 -0.786 5.331
AYM H201 H H 0.000 -3.581 -2.366 4.786
AYM C18 C CR56 0.000 -4.922 0.008 3.519
AYM C24 C CR16 0.000 -5.583 0.562 4.611
AYM H24 H H 0.000 -5.265 0.320 5.618
AYM C23 C CR16 0.000 -6.642 1.418 4.407
AYM H23 H H 0.000 -7.155 1.849 5.258
AYM C22 C CR16 0.000 -7.059 1.735 3.121
AYM H22 H H 0.000 -7.894 2.410 2.978
AYM C21 C CR16 0.000 -6.426 1.202 2.035
AYM H21 H H 0.000 -6.757 1.453 1.035
AYM C17 C CR56 0.000 -5.348 0.332 2.218
AYM C16 C CR15 0.000 -4.465 -0.399 1.308
AYM H16 H H 0.000 -4.501 -0.387 0.225
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
AYM O11 n/a C10 START
AYM C10 O11 N12 .
AYM C09 C10 C08 .
AYM H09 C09 . .
AYM C08 C09 C05 .
AYM H08 C08 . .
AYM C05 C08 C06 .
AYM C04 C05 N03 .
AYM H04 C04 . .
AYM N03 C04 . .
AYM C06 C05 C07 .
AYM H06 C06 . .
AYM C07 C06 C02 .
AYM H07 C07 . .
AYM C02 C07 N01 .
AYM N01 C02 H011 .
AYM H012 N01 . .
AYM H011 N01 . .
AYM N12 C10 C14 .
AYM C13 N12 H131 .
AYM H133 C13 . .
AYM H132 C13 . .
AYM H131 C13 . .
AYM C14 N12 C15 .
AYM H141 C14 . .
AYM H142 C14 . .
AYM C15 C14 N19 .
AYM N19 C15 C18 .
AYM C20 N19 H201 .
AYM H203 C20 . .
AYM H202 C20 . .
AYM H201 C20 . .
AYM C18 N19 C24 .
AYM C24 C18 C23 .
AYM H24 C24 . .
AYM C23 C24 C22 .
AYM H23 C23 . .
AYM C22 C23 C21 .
AYM H22 C22 . .
AYM C21 C22 C17 .
AYM H21 C21 . .
AYM C17 C21 C16 .
AYM C16 C17 H16 .
AYM H16 C16 . END
AYM C02 N03 . ADD
AYM C15 C16 . ADD
AYM C17 C18 . 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
AYM N01 C02 single 1.355 0.020
AYM H011 N01 single 1.010 0.020
AYM H012 N01 single 1.010 0.020
AYM C02 N03 double 1.350 0.020
AYM C02 C07 single 1.390 0.020
AYM N03 C04 single 1.337 0.020
AYM C04 C05 double 1.390 0.020
AYM H04 C04 single 1.083 0.020
AYM C06 C05 single 1.390 0.020
AYM C05 C08 single 1.480 0.020
AYM C07 C06 double 1.390 0.020
AYM H06 C06 single 1.083 0.020
AYM H07 C07 single 1.083 0.020
AYM C08 C09 double 1.330 0.020
AYM H08 C08 single 1.077 0.020
AYM C09 C10 single 1.475 0.020
AYM H09 C09 single 1.077 0.020
AYM C10 O11 double 1.220 0.020
AYM N12 C10 single 1.330 0.020
AYM C13 N12 single 1.455 0.020
AYM C14 N12 single 1.455 0.020
AYM H131 C13 single 1.059 0.020
AYM H132 C13 single 1.059 0.020
AYM H133 C13 single 1.059 0.020
AYM C15 C14 single 1.510 0.020
AYM H141 C14 single 1.092 0.020
AYM H142 C14 single 1.092 0.020
AYM C15 C16 double 1.387 0.020
AYM N19 C15 single 1.337 0.020
AYM C16 C17 single 1.440 0.020
AYM H16 C16 single 1.083 0.020
AYM C17 C18 double 1.490 0.020
AYM C17 C21 single 1.390 0.020
AYM C18 N19 single 1.337 0.020
AYM C24 C18 single 1.390 0.020
AYM C20 N19 single 1.485 0.020
AYM H201 C20 single 1.059 0.020
AYM H202 C20 single 1.059 0.020
AYM H203 C20 single 1.059 0.020
AYM C21 C22 double 1.390 0.020
AYM H21 C21 single 1.083 0.020
AYM C22 C23 single 1.390 0.020
AYM H22 C22 single 1.083 0.020
AYM C23 C24 double 1.390 0.020
AYM H23 C23 single 1.083 0.020
AYM H24 C24 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
AYM O11 C10 C09 120.500 3.000
AYM O11 C10 N12 123.000 3.000
AYM C09 C10 N12 116.500 3.000
AYM C10 C09 H09 120.000 3.000
AYM C10 C09 C08 120.000 3.000
AYM H09 C09 C08 120.000 3.000
AYM C09 C08 H08 120.000 3.000
AYM C09 C08 C05 120.000 3.000
AYM H08 C08 C05 120.000 3.000
AYM C08 C05 C04 120.000 3.000
AYM C08 C05 C06 120.000 3.000
AYM C04 C05 C06 120.000 3.000
AYM C05 C04 H04 120.000 3.000
AYM C05 C04 N03 120.000 3.000
AYM H04 C04 N03 120.000 3.000
AYM C04 N03 C02 120.000 3.000
AYM C05 C06 H06 120.000 3.000
AYM C05 C06 C07 120.000 3.000
AYM H06 C06 C07 120.000 3.000
AYM C06 C07 H07 120.000 3.000
AYM C06 C07 C02 120.000 3.000
AYM H07 C07 C02 120.000 3.000
AYM C07 C02 N01 120.000 3.000
AYM C07 C02 N03 120.000 3.000
AYM N01 C02 N03 120.000 3.000
AYM C02 N01 H012 120.000 3.000
AYM C02 N01 H011 120.000 3.000
AYM H012 N01 H011 120.000 3.000
AYM C10 N12 C13 127.000 3.000
AYM C10 N12 C14 127.000 3.000
AYM C13 N12 C14 120.000 3.000
AYM N12 C13 H133 109.470 3.000
AYM N12 C13 H132 109.470 3.000
AYM N12 C13 H131 109.470 3.000
AYM H133 C13 H132 109.470 3.000
AYM H133 C13 H131 109.470 3.000
AYM H132 C13 H131 109.470 3.000
AYM N12 C14 H141 109.470 3.000
AYM N12 C14 H142 109.470 3.000
AYM N12 C14 C15 109.500 3.000
AYM H141 C14 H142 107.900 3.000
AYM H141 C14 C15 109.470 3.000
AYM H142 C14 C15 109.470 3.000
AYM C14 C15 N19 126.000 3.000
AYM C14 C15 C16 126.000 3.000
AYM N19 C15 C16 108.000 3.000
AYM C15 N19 C20 126.000 3.000
AYM C15 N19 C18 108.000 3.000
AYM C20 N19 C18 126.000 3.000
AYM N19 C20 H203 109.470 3.000
AYM N19 C20 H202 109.470 3.000
AYM N19 C20 H201 109.470 3.000
AYM H203 C20 H202 109.470 3.000
AYM H203 C20 H201 109.470 3.000
AYM H202 C20 H201 109.470 3.000
AYM N19 C18 C24 132.000 3.000
AYM N19 C18 C17 108.000 3.000
AYM C24 C18 C17 120.000 3.000
AYM C18 C24 H24 120.000 3.000
AYM C18 C24 C23 120.000 3.000
AYM H24 C24 C23 120.000 3.000
AYM C24 C23 H23 120.000 3.000
AYM C24 C23 C22 120.000 3.000
AYM H23 C23 C22 120.000 3.000
AYM C23 C22 H22 120.000 3.000
AYM C23 C22 C21 120.000 3.000
AYM H22 C22 C21 120.000 3.000
AYM C22 C21 H21 120.000 3.000
AYM C22 C21 C17 120.000 3.000
AYM H21 C21 C17 120.000 3.000
AYM C21 C17 C16 126.000 3.000
AYM C21 C17 C18 120.000 3.000
AYM C16 C17 C18 120.000 3.000
AYM C17 C16 H16 108.000 3.000
AYM C17 C16 C15 108.000 3.000
AYM H16 C16 C15 126.000 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
AYM var_1 O11 C10 C09 C08 4.615 20.000 1
AYM CONST_1 C10 C09 C08 C05 -179.976 0.000 0
AYM var_2 C09 C08 C05 C06 -179.954 20.000 1
AYM CONST_2 C08 C05 C04 N03 180.000 0.000 0
AYM CONST_3 C05 C04 N03 C02 0.000 0.000 0
AYM CONST_4 C08 C05 C06 C07 180.000 0.000 0
AYM CONST_5 C05 C06 C07 C02 0.000 0.000 0
AYM CONST_6 C06 C07 C02 N01 180.000 0.000 0
AYM CONST_7 C07 C02 N03 C04 0.000 0.000 0
AYM CONST_8 C07 C02 N01 H011 179.950 0.000 0
AYM CONST_9 O11 C10 N12 C14 180.000 0.000 0
AYM var_3 C10 N12 C13 H131 -5.577 20.000 1
AYM var_4 C10 N12 C14 C15 -89.992 20.000 1
AYM var_5 N12 C14 C15 N19 -90.245 20.000 2
AYM CONST_10 C14 C15 C16 C17 180.000 0.000 0
AYM CONST_11 C14 C15 N19 C18 180.000 0.000 0
AYM var_6 C15 N19 C20 H201 -90.154 20.000 1
AYM CONST_12 C15 N19 C18 C24 180.000 0.000 0
AYM CONST_13 N19 C18 C24 C23 180.000 0.000 0
AYM CONST_14 C18 C24 C23 C22 0.000 0.000 0
AYM CONST_15 C24 C23 C22 C21 0.000 0.000 0
AYM CONST_16 C23 C22 C21 C17 0.000 0.000 0
AYM CONST_17 C22 C21 C17 C16 180.000 0.000 0
AYM CONST_18 C21 C17 C18 N19 180.000 0.000 0
AYM CONST_19 C21 C17 C16 C15 180.000 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
AYM plan-1 N01 0.020
AYM plan-1 C02 0.020
AYM plan-1 H011 0.020
AYM plan-1 H012 0.020
AYM plan-2 C02 0.020
AYM plan-2 N01 0.020
AYM plan-2 N03 0.020
AYM plan-2 C07 0.020
AYM plan-2 C04 0.020
AYM plan-2 C05 0.020
AYM plan-2 C06 0.020
AYM plan-2 H04 0.020
AYM plan-2 C08 0.020
AYM plan-2 H06 0.020
AYM plan-2 H07 0.020
AYM plan-2 H012 0.020
AYM plan-2 H011 0.020
AYM plan-2 H08 0.020
AYM plan-3 C08 0.020
AYM plan-3 C05 0.020
AYM plan-3 C09 0.020
AYM plan-3 H08 0.020
AYM plan-3 C10 0.020
AYM plan-3 H09 0.020
AYM plan-4 C10 0.020
AYM plan-4 C09 0.020
AYM plan-4 O11 0.020
AYM plan-4 N12 0.020
AYM plan-4 H09 0.020
AYM plan-5 N12 0.020
AYM plan-5 C10 0.020
AYM plan-5 C13 0.020
AYM plan-5 C14 0.020
AYM plan-6 C15 0.020
AYM plan-6 C14 0.020
AYM plan-6 C16 0.020
AYM plan-6 N19 0.020
AYM plan-6 C17 0.020
AYM plan-6 H16 0.020
AYM plan-6 C18 0.020
AYM plan-6 C21 0.020
AYM plan-6 C22 0.020
AYM plan-6 C23 0.020
AYM plan-6 C24 0.020
AYM plan-6 C20 0.020
AYM plan-6 H21 0.020
AYM plan-6 H22 0.020
AYM plan-6 H23 0.020
AYM plan-6 H24 0.020
# ------------------------------------------------------
|
