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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
AT2 AT2 'ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO' non-polymer 40 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AT2
#
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
AT2 O16 O O 0.000 0.000 0.000 0.000
AT2 C15 C C 0.000 -0.932 0.764 -0.161
AT2 O17 O O2 0.000 -0.731 1.952 -0.761
AT2 C18 C CH2 0.000 0.598 2.322 -1.216
AT2 H181 H H 0.000 0.946 1.593 -1.951
AT2 H182 H H 0.000 1.283 2.336 -0.366
AT2 C19 C CH3 0.000 0.549 3.710 -1.857
AT2 H193 H H 0.000 -0.116 3.699 -2.683
AT2 H192 H H 0.000 0.211 4.420 -1.145
AT2 H191 H H 0.000 1.518 3.983 -2.191
AT2 N12 N N 0.000 -2.164 0.422 0.262
AT2 C11 C CH2 0.000 -3.299 1.337 0.080
AT2 H111 H H 0.000 -2.991 2.198 -0.516
AT2 H112 H H 0.000 -3.660 1.680 1.053
AT2 C10 C CH2 0.000 -4.423 0.583 -0.647
AT2 H102 H H 0.000 -4.093 0.319 -1.654
AT2 H101 H H 0.000 -5.308 1.219 -0.710
AT2 C13 C CH2 0.000 -2.398 -0.872 0.918
AT2 H131 H H 0.000 -2.680 -0.712 1.961
AT2 H132 H H 0.000 -1.490 -1.477 0.877
AT2 C14 C CH2 0.000 -3.531 -1.599 0.187
AT2 H141 H H 0.000 -3.779 -2.518 0.721
AT2 H142 H H 0.000 -3.211 -1.844 -0.828
AT2 C9 C CH1 0.000 -4.762 -0.691 0.131
AT2 H9 H H 0.000 -5.068 -0.425 1.152
AT2 N8 N NH1 0.000 -5.858 -1.395 -0.539
AT2 HN8 H H 0.000 -5.657 -2.138 -1.193
AT2 C6 C CR6 0.000 -7.176 -1.040 -0.275
AT2 N5 N NRD6 0.000 -8.161 -1.678 -0.887
AT2 C4 C CR16 0.000 -9.426 -1.376 -0.661
AT2 H4 H H 0.000 -10.207 -1.924 -1.174
AT2 C3 C CR16 0.000 -9.768 -0.371 0.222
AT2 H3 H H 0.000 -10.808 -0.128 0.398
AT2 C7 C CR16 0.000 -7.447 -0.017 0.627
AT2 H7 H H 0.000 -6.639 0.506 1.123
AT2 C2 C CR6 0.000 -8.763 0.326 0.881
AT2 C1 C CH3 0.000 -9.099 1.429 1.850
AT2 H13 H H 0.000 -10.035 1.228 2.304
AT2 H12 H H 0.000 -8.349 1.484 2.597
AT2 H11 H H 0.000 -9.149 2.352 1.332
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
AT2 O16 n/a C15 START
AT2 C15 O16 N12 .
AT2 O17 C15 C18 .
AT2 C18 O17 C19 .
AT2 H181 C18 . .
AT2 H182 C18 . .
AT2 C19 C18 H191 .
AT2 H193 C19 . .
AT2 H192 C19 . .
AT2 H191 C19 . .
AT2 N12 C15 C13 .
AT2 C11 N12 C10 .
AT2 H111 C11 . .
AT2 H112 C11 . .
AT2 C10 C11 H101 .
AT2 H102 C10 . .
AT2 H101 C10 . .
AT2 C13 N12 C14 .
AT2 H131 C13 . .
AT2 H132 C13 . .
AT2 C14 C13 C9 .
AT2 H141 C14 . .
AT2 H142 C14 . .
AT2 C9 C14 N8 .
AT2 H9 C9 . .
AT2 N8 C9 C6 .
AT2 HN8 N8 . .
AT2 C6 N8 C7 .
AT2 N5 C6 C4 .
AT2 C4 N5 C3 .
AT2 H4 C4 . .
AT2 C3 C4 H3 .
AT2 H3 C3 . .
AT2 C7 C6 C2 .
AT2 H7 C7 . .
AT2 C2 C7 C1 .
AT2 C1 C2 H11 .
AT2 H13 C1 . .
AT2 H12 C1 . .
AT2 H11 C1 . END
AT2 C2 C3 . ADD
AT2 C9 C10 . 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
AT2 C1 C2 single 1.506 0.020
AT2 H11 C1 single 1.059 0.020
AT2 H12 C1 single 1.059 0.020
AT2 H13 C1 single 1.059 0.020
AT2 C2 C3 single 1.390 0.020
AT2 C2 C7 double 1.390 0.020
AT2 C3 C4 double 1.390 0.020
AT2 H3 C3 single 1.083 0.020
AT2 C4 N5 single 1.337 0.020
AT2 H4 C4 single 1.083 0.020
AT2 C7 C6 single 1.390 0.020
AT2 N5 C6 double 1.350 0.020
AT2 C6 N8 single 1.350 0.020
AT2 H7 C7 single 1.083 0.020
AT2 C9 C10 single 1.524 0.020
AT2 N8 C9 single 1.450 0.020
AT2 C9 C14 single 1.524 0.020
AT2 H9 C9 single 1.099 0.020
AT2 C10 C11 single 1.524 0.020
AT2 H101 C10 single 1.092 0.020
AT2 H102 C10 single 1.092 0.020
AT2 C11 N12 single 1.455 0.020
AT2 H111 C11 single 1.092 0.020
AT2 H112 C11 single 1.092 0.020
AT2 HN8 N8 single 1.010 0.020
AT2 C13 N12 single 1.455 0.020
AT2 N12 C15 single 1.330 0.020
AT2 C14 C13 single 1.524 0.020
AT2 H131 C13 single 1.092 0.020
AT2 H132 C13 single 1.092 0.020
AT2 H141 C14 single 1.092 0.020
AT2 H142 C14 single 1.092 0.020
AT2 C15 O16 double 1.220 0.020
AT2 O17 C15 single 1.454 0.020
AT2 C18 O17 single 1.426 0.020
AT2 C19 C18 single 1.513 0.020
AT2 H181 C18 single 1.092 0.020
AT2 H182 C18 single 1.092 0.020
AT2 H191 C19 single 1.059 0.020
AT2 H192 C19 single 1.059 0.020
AT2 H193 C19 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
AT2 O16 C15 O17 119.000 3.000
AT2 O16 C15 N12 123.000 3.000
AT2 O17 C15 N12 120.000 3.000
AT2 C15 O17 C18 120.000 3.000
AT2 O17 C18 H181 109.470 3.000
AT2 O17 C18 H182 109.470 3.000
AT2 O17 C18 C19 109.470 3.000
AT2 H181 C18 H182 107.900 3.000
AT2 H181 C18 C19 109.470 3.000
AT2 H182 C18 C19 109.470 3.000
AT2 C18 C19 H193 109.470 3.000
AT2 C18 C19 H192 109.470 3.000
AT2 C18 C19 H191 109.470 3.000
AT2 H193 C19 H192 109.470 3.000
AT2 H193 C19 H191 109.470 3.000
AT2 H192 C19 H191 109.470 3.000
AT2 C15 N12 C11 127.000 3.000
AT2 C15 N12 C13 127.000 3.000
AT2 C11 N12 C13 120.000 3.000
AT2 N12 C11 H111 109.470 3.000
AT2 N12 C11 H112 109.470 3.000
AT2 N12 C11 C10 105.000 3.000
AT2 H111 C11 H112 107.900 3.000
AT2 H111 C11 C10 109.470 3.000
AT2 H112 C11 C10 109.470 3.000
AT2 C11 C10 H102 109.470 3.000
AT2 C11 C10 H101 109.470 3.000
AT2 C11 C10 C9 111.000 3.000
AT2 H102 C10 H101 107.900 3.000
AT2 H102 C10 C9 109.470 3.000
AT2 H101 C10 C9 109.470 3.000
AT2 N12 C13 H131 109.470 3.000
AT2 N12 C13 H132 109.470 3.000
AT2 N12 C13 C14 105.000 3.000
AT2 H131 C13 H132 107.900 3.000
AT2 H131 C13 C14 109.470 3.000
AT2 H132 C13 C14 109.470 3.000
AT2 C13 C14 H141 109.470 3.000
AT2 C13 C14 H142 109.470 3.000
AT2 C13 C14 C9 111.000 3.000
AT2 H141 C14 H142 107.900 3.000
AT2 H141 C14 C9 109.470 3.000
AT2 H142 C14 C9 109.470 3.000
AT2 C14 C9 H9 108.340 3.000
AT2 C14 C9 N8 110.000 3.000
AT2 C14 C9 C10 109.470 3.000
AT2 H9 C9 N8 108.550 3.000
AT2 H9 C9 C10 108.340 3.000
AT2 N8 C9 C10 110.000 3.000
AT2 C9 N8 HN8 118.500 3.000
AT2 C9 N8 C6 120.000 3.000
AT2 HN8 N8 C6 120.000 3.000
AT2 N8 C6 N5 120.000 3.000
AT2 N8 C6 C7 120.000 3.000
AT2 N5 C6 C7 120.000 3.000
AT2 C6 N5 C4 120.000 3.000
AT2 N5 C4 H4 120.000 3.000
AT2 N5 C4 C3 120.000 3.000
AT2 H4 C4 C3 120.000 3.000
AT2 C4 C3 H3 120.000 3.000
AT2 C4 C3 C2 120.000 3.000
AT2 H3 C3 C2 120.000 3.000
AT2 C6 C7 H7 120.000 3.000
AT2 C6 C7 C2 120.000 3.000
AT2 H7 C7 C2 120.000 3.000
AT2 C7 C2 C1 120.000 3.000
AT2 C7 C2 C3 120.000 3.000
AT2 C1 C2 C3 120.000 3.000
AT2 C2 C1 H13 109.470 3.000
AT2 C2 C1 H12 109.470 3.000
AT2 C2 C1 H11 109.470 3.000
AT2 H13 C1 H12 109.470 3.000
AT2 H13 C1 H11 109.470 3.000
AT2 H12 C1 H11 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
AT2 var_1 O16 C15 O17 C18 0.018 20.000 1
AT2 var_2 C15 O17 C18 C19 -179.986 20.000 1
AT2 var_3 O17 C18 C19 H191 -179.991 20.000 3
AT2 CONST_1 O16 C15 N12 C13 0.000 0.000 0
AT2 var_4 C15 N12 C11 C10 120.000 20.000 1
AT2 var_5 N12 C11 C10 C9 60.000 20.000 3
AT2 var_6 C15 N12 C13 C14 -120.000 20.000 1
AT2 var_7 N12 C13 C14 C9 -60.000 20.000 3
AT2 var_8 C13 C14 C9 N8 180.000 20.000 3
AT2 var_9 C14 C9 C10 C11 -60.000 20.000 3
AT2 var_10 C14 C9 N8 C6 155.005 20.000 3
AT2 var_11 C9 N8 C6 C7 -0.016 20.000 1
AT2 CONST_2 N8 C6 N5 C4 180.000 0.000 0
AT2 CONST_3 C6 N5 C4 C3 0.000 0.000 0
AT2 CONST_4 N5 C4 C3 C2 0.000 0.000 0
AT2 CONST_5 N8 C6 C7 C2 180.000 0.000 0
AT2 CONST_6 C6 C7 C2 C1 180.000 0.000 0
AT2 CONST_7 C7 C2 C3 C4 0.000 0.000 0
AT2 var_12 C7 C2 C1 H11 89.997 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
AT2 chir_01 C9 C10 N8 C14 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
AT2 plan-1 C2 0.020
AT2 plan-1 C1 0.020
AT2 plan-1 C3 0.020
AT2 plan-1 C7 0.020
AT2 plan-1 C4 0.020
AT2 plan-1 C6 0.020
AT2 plan-1 N5 0.020
AT2 plan-1 H3 0.020
AT2 plan-1 H4 0.020
AT2 plan-1 N8 0.020
AT2 plan-1 H7 0.020
AT2 plan-1 HN8 0.020
AT2 plan-2 N8 0.020
AT2 plan-2 C6 0.020
AT2 plan-2 C9 0.020
AT2 plan-2 HN8 0.020
AT2 plan-3 N12 0.020
AT2 plan-3 C11 0.020
AT2 plan-3 C13 0.020
AT2 plan-3 C15 0.020
AT2 plan-4 C15 0.020
AT2 plan-4 N12 0.020
AT2 plan-4 O16 0.020
AT2 plan-4 O17 0.020
# ------------------------------------------------------
|
