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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
215 215 '"(1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHO' non-polymer 61 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_215
#
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
215 O34 O OH1 0.000 0.000 0.000 0.000
215 H34 H H 0.000 0.933 -0.194 -0.174
215 N33 N N 0.000 -0.108 1.178 0.780
215 C32 C C 0.000 -1.274 1.617 1.127
215 C28 C CR6 0.000 -2.572 1.002 0.785
215 C29 C CR6 0.000 -3.623 1.741 1.325
215 C30 C CH2 0.000 -3.073 2.929 2.079
215 H301 H H 0.000 -3.355 2.887 3.133
215 H302 H H 0.000 -3.429 3.866 1.645
215 C31 C CH2 0.000 -1.546 2.852 1.953
215 H312 H H 0.000 -1.069 2.750 2.930
215 H311 H H 0.000 -1.143 3.729 1.442
215 C10 C CR16 0.000 -2.849 -0.154 0.039
215 H10 H H 0.000 -2.036 -0.733 -0.381
215 C11 C CR16 0.000 -4.147 -0.555 -0.161
215 H11 H H 0.000 -4.355 -1.448 -0.738
215 C8 C CR6 0.000 -5.199 0.188 0.381
215 C9 C CR16 0.000 -4.926 1.340 1.119
215 H9 H H 0.000 -5.741 1.921 1.533
215 C3 C CR5 0.000 -6.598 -0.243 0.167
215 N4 N NRD5 0.000 -7.637 0.556 -0.130
215 C2 C CR5 0.000 -7.073 -1.543 0.232
215 C7 C CR6 0.000 -6.287 -2.757 0.525
215 C12 C CR16 0.000 -6.418 -3.908 -0.264
215 H12 H H 0.000 -7.105 -3.926 -1.101
215 C13 C CR16 0.000 -5.660 -5.018 0.043
215 H13 H H 0.000 -5.746 -5.909 -0.567
215 N14 N NRD6 0.000 -4.829 -5.009 1.068
215 C15 C CR16 0.000 -4.679 -3.949 1.841
215 H15 H H 0.000 -3.986 -3.987 2.672
215 C16 C CR16 0.000 -5.393 -2.794 1.604
215 H16 H H 0.000 -5.265 -1.928 2.242
215 N1 N NR15 0.000 -8.422 -1.478 -0.031
215 HN1 H H 0.000 -9.085 -2.279 -0.061
215 C5 C CR5 0.000 -8.728 -0.166 -0.244
215 C6 C CR6 0.000 -10.073 0.360 -0.562
215 C17 C CR16 0.000 -10.506 1.560 0.003
215 H17 H H 0.000 -9.857 2.108 0.675
215 C18 C CR16 0.000 -11.760 2.048 -0.295
215 H18 H H 0.000 -12.098 2.978 0.144
215 C19 C CR6 0.000 -12.592 1.345 -1.158
215 C20 C CR16 0.000 -12.167 0.149 -1.719
215 H20 H H 0.000 -12.821 -0.400 -2.385
215 C21 C CR16 0.000 -10.912 -0.343 -1.428
215 H21 H H 0.000 -10.577 -1.273 -1.872
215 O22 O O2 0.000 -13.828 1.829 -1.450
215 C23 C CH2 0.000 -14.433 0.899 -2.350
215 H231 H H 0.000 -14.502 -0.079 -1.869
215 H232 H H 0.000 -13.824 0.817 -3.252
215 C24 C CH2 0.000 -15.835 1.386 -2.720
215 H241 H H 0.000 -16.415 1.551 -1.810
215 H242 H H 0.000 -16.331 0.632 -3.335
215 N25 N NT 0.000 -15.733 2.643 -3.472
215 C26 C CH3 0.000 -15.434 3.697 -2.494
215 H263 H H 0.000 -15.458 4.641 -2.974
215 H262 H H 0.000 -16.158 3.676 -1.721
215 H261 H H 0.000 -14.472 3.535 -2.082
215 C27 C CH3 0.000 -17.073 2.928 -4.004
215 H273 H H 0.000 -17.378 2.134 -4.635
215 H272 H H 0.000 -17.758 3.023 -3.201
215 H271 H H 0.000 -17.050 3.830 -4.557
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
215 O34 n/a N33 START
215 H34 O34 . .
215 N33 O34 C32 .
215 C32 N33 C28 .
215 C28 C32 C10 .
215 C29 C28 C30 .
215 C30 C29 C31 .
215 H301 C30 . .
215 H302 C30 . .
215 C31 C30 H311 .
215 H312 C31 . .
215 H311 C31 . .
215 C10 C28 C11 .
215 H10 C10 . .
215 C11 C10 C8 .
215 H11 C11 . .
215 C8 C11 C3 .
215 C9 C8 H9 .
215 H9 C9 . .
215 C3 C8 C2 .
215 N4 C3 . .
215 C2 C3 N1 .
215 C7 C2 C12 .
215 C12 C7 C13 .
215 H12 C12 . .
215 C13 C12 N14 .
215 H13 C13 . .
215 N14 C13 C15 .
215 C15 N14 C16 .
215 H15 C15 . .
215 C16 C15 H16 .
215 H16 C16 . .
215 N1 C2 C5 .
215 HN1 N1 . .
215 C5 N1 C6 .
215 C6 C5 C17 .
215 C17 C6 C18 .
215 H17 C17 . .
215 C18 C17 C19 .
215 H18 C18 . .
215 C19 C18 O22 .
215 C20 C19 C21 .
215 H20 C20 . .
215 C21 C20 H21 .
215 H21 C21 . .
215 O22 C19 C23 .
215 C23 O22 C24 .
215 H231 C23 . .
215 H232 C23 . .
215 C24 C23 N25 .
215 H241 C24 . .
215 H242 C24 . .
215 N25 C24 C27 .
215 C26 N25 H261 .
215 H263 C26 . .
215 H262 C26 . .
215 H261 C26 . .
215 C27 N25 H271 .
215 H273 C27 . .
215 H272 C27 . .
215 H271 C27 . END
215 C5 N4 . ADD
215 C6 C21 . ADD
215 C31 C32 . ADD
215 C29 C9 . ADD
215 C7 C16 . 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
215 C3 C8 single 1.490 0.020
215 C2 C3 double 1.490 0.020
215 N4 C3 single 1.350 0.020
215 C6 C5 single 1.490 0.020
215 C5 N4 double 1.350 0.020
215 C5 N1 single 1.340 0.020
215 C6 C21 single 1.390 0.020
215 C17 C6 double 1.390 0.020
215 C21 C20 double 1.390 0.020
215 H21 C21 single 1.083 0.020
215 C23 O22 single 1.426 0.020
215 C24 C23 single 1.524 0.020
215 H231 C23 single 1.092 0.020
215 H232 C23 single 1.092 0.020
215 C31 C32 single 1.510 0.020
215 C31 C30 single 1.524 0.020
215 H311 C31 single 1.092 0.020
215 H312 C31 single 1.092 0.020
215 C32 N33 double 1.260 0.020
215 C28 C32 single 1.500 0.020
215 N33 O34 single 1.392 0.020
215 H34 O34 single 0.967 0.020
215 C30 C29 single 1.511 0.020
215 H301 C30 single 1.092 0.020
215 H302 C30 single 1.092 0.020
215 C29 C9 single 1.390 0.020
215 C29 C28 double 1.487 0.020
215 C9 C8 double 1.390 0.020
215 H9 C9 single 1.083 0.020
215 C10 C28 single 1.390 0.020
215 C11 C10 double 1.390 0.020
215 H10 C10 single 1.083 0.020
215 C8 C11 single 1.390 0.020
215 H11 C11 single 1.083 0.020
215 C7 C2 single 1.490 0.020
215 N1 C2 single 1.340 0.020
215 C7 C16 double 1.390 0.020
215 C12 C7 single 1.390 0.020
215 C16 C15 single 1.390 0.020
215 H16 C16 single 1.083 0.020
215 C15 N14 double 1.337 0.020
215 H15 C15 single 1.083 0.020
215 N14 C13 single 1.337 0.020
215 C13 C12 double 1.390 0.020
215 H13 C13 single 1.083 0.020
215 H12 C12 single 1.083 0.020
215 HN1 N1 single 1.040 0.020
215 C20 C19 single 1.390 0.020
215 H20 C20 single 1.083 0.020
215 C19 C18 double 1.390 0.020
215 O22 C19 single 1.370 0.020
215 C18 C17 single 1.390 0.020
215 H18 C18 single 1.083 0.020
215 H17 C17 single 1.083 0.020
215 N25 C24 single 1.469 0.020
215 H241 C24 single 1.092 0.020
215 H242 C24 single 1.092 0.020
215 C27 N25 single 1.469 0.020
215 C26 N25 single 1.469 0.020
215 H271 C27 single 1.059 0.020
215 H272 C27 single 1.059 0.020
215 H273 C27 single 1.059 0.020
215 H261 C26 single 1.059 0.020
215 H262 C26 single 1.059 0.020
215 H263 C26 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
215 H34 O34 N33 109.470 3.000
215 O34 N33 C32 120.000 3.000
215 N33 C32 C28 120.000 3.000
215 N33 C32 C31 116.500 3.000
215 C28 C32 C31 120.000 3.000
215 C32 C28 C29 120.000 3.000
215 C32 C28 C10 120.000 3.000
215 C29 C28 C10 120.000 3.000
215 C28 C29 C30 120.000 3.000
215 C28 C29 C9 120.000 3.000
215 C30 C29 C9 120.000 3.000
215 C29 C30 H301 109.470 3.000
215 C29 C30 H302 109.470 3.000
215 C29 C30 C31 109.470 3.000
215 H301 C30 H302 107.900 3.000
215 H301 C30 C31 109.470 3.000
215 H302 C30 C31 109.470 3.000
215 C30 C31 H312 109.470 3.000
215 C30 C31 H311 109.470 3.000
215 C30 C31 C32 109.470 3.000
215 H312 C31 H311 107.900 3.000
215 H312 C31 C32 109.470 3.000
215 H311 C31 C32 109.470 3.000
215 C28 C10 H10 120.000 3.000
215 C28 C10 C11 120.000 3.000
215 H10 C10 C11 120.000 3.000
215 C10 C11 H11 120.000 3.000
215 C10 C11 C8 120.000 3.000
215 H11 C11 C8 120.000 3.000
215 C11 C8 C9 120.000 3.000
215 C11 C8 C3 120.000 3.000
215 C9 C8 C3 120.000 3.000
215 C8 C9 H9 120.000 3.000
215 C8 C9 C29 120.000 3.000
215 H9 C9 C29 120.000 3.000
215 C8 C3 N4 126.000 3.000
215 C8 C3 C2 126.000 3.000
215 N4 C3 C2 108.000 3.000
215 C3 N4 C5 108.000 3.000
215 C3 C2 C7 126.000 3.000
215 C3 C2 N1 108.000 3.000
215 C7 C2 N1 108.000 3.000
215 C2 C7 C12 120.000 3.000
215 C2 C7 C16 120.000 3.000
215 C12 C7 C16 120.000 3.000
215 C7 C12 H12 120.000 3.000
215 C7 C12 C13 120.000 3.000
215 H12 C12 C13 120.000 3.000
215 C12 C13 H13 120.000 3.000
215 C12 C13 N14 120.000 3.000
215 H13 C13 N14 120.000 3.000
215 C13 N14 C15 120.000 3.000
215 N14 C15 H15 120.000 3.000
215 N14 C15 C16 120.000 3.000
215 H15 C15 C16 120.000 3.000
215 C15 C16 H16 120.000 3.000
215 C15 C16 C7 120.000 3.000
215 H16 C16 C7 120.000 3.000
215 C2 N1 HN1 126.000 3.000
215 C2 N1 C5 108.000 3.000
215 HN1 N1 C5 126.000 3.000
215 N1 C5 C6 108.000 3.000
215 N1 C5 N4 108.000 3.000
215 C6 C5 N4 126.000 3.000
215 C5 C6 C17 120.000 3.000
215 C5 C6 C21 120.000 3.000
215 C17 C6 C21 120.000 3.000
215 C6 C17 H17 120.000 3.000
215 C6 C17 C18 120.000 3.000
215 H17 C17 C18 120.000 3.000
215 C17 C18 H18 120.000 3.000
215 C17 C18 C19 120.000 3.000
215 H18 C18 C19 120.000 3.000
215 C18 C19 C20 120.000 3.000
215 C18 C19 O22 120.000 3.000
215 C20 C19 O22 120.000 3.000
215 C19 C20 H20 120.000 3.000
215 C19 C20 C21 120.000 3.000
215 H20 C20 C21 120.000 3.000
215 C20 C21 H21 120.000 3.000
215 C20 C21 C6 120.000 3.000
215 H21 C21 C6 120.000 3.000
215 C19 O22 C23 120.000 3.000
215 O22 C23 H231 109.470 3.000
215 O22 C23 H232 109.470 3.000
215 O22 C23 C24 109.470 3.000
215 H231 C23 H232 107.900 3.000
215 H231 C23 C24 109.470 3.000
215 H232 C23 C24 109.470 3.000
215 C23 C24 H241 109.470 3.000
215 C23 C24 H242 109.470 3.000
215 C23 C24 N25 109.470 3.000
215 H241 C24 H242 107.900 3.000
215 H241 C24 N25 109.470 3.000
215 H242 C24 N25 109.470 3.000
215 C24 N25 C26 109.470 3.000
215 C24 N25 C27 109.470 3.000
215 C26 N25 C27 109.470 3.000
215 N25 C26 H263 109.470 3.000
215 N25 C26 H262 109.470 3.000
215 N25 C26 H261 109.470 3.000
215 H263 C26 H262 109.470 3.000
215 H263 C26 H261 109.470 3.000
215 H262 C26 H261 109.470 3.000
215 N25 C27 H273 109.470 3.000
215 N25 C27 H272 109.470 3.000
215 N25 C27 H271 109.470 3.000
215 H273 C27 H272 109.470 3.000
215 H273 C27 H271 109.470 3.000
215 H272 C27 H271 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
215 var_1 H34 O34 N33 C32 179.998 20.000 1
215 CONST_1 O34 N33 C32 C28 0.000 0.000 0
215 var_2 N33 C32 C28 C10 0.000 20.000 1
215 CONST_2 C32 C28 C29 C30 0.000 0.000 0
215 CONST_3 C28 C29 C9 C8 0.000 0.000 0
215 var_3 C28 C29 C30 C31 0.000 20.000 2
215 var_4 C29 C30 C31 C32 0.000 20.000 3
215 var_5 C30 C31 C32 N33 180.000 20.000 3
215 CONST_4 C32 C28 C10 C11 180.000 0.000 0
215 CONST_5 C28 C10 C11 C8 0.000 0.000 0
215 CONST_6 C10 C11 C8 C3 180.000 0.000 0
215 CONST_7 C11 C8 C9 C29 0.000 0.000 0
215 var_6 C11 C8 C3 C2 41.991 20.000 1
215 CONST_8 C8 C3 N4 C5 180.000 0.000 0
215 CONST_9 C8 C3 C2 N1 180.000 0.000 0
215 var_7 C3 C2 C7 C12 -132.976 20.000 1
215 CONST_10 C2 C7 C16 C15 180.000 0.000 0
215 CONST_11 C2 C7 C12 C13 180.000 0.000 0
215 CONST_12 C7 C12 C13 N14 0.000 0.000 0
215 CONST_13 C12 C13 N14 C15 0.000 0.000 0
215 CONST_14 C13 N14 C15 C16 0.000 0.000 0
215 CONST_15 N14 C15 C16 C7 0.000 0.000 0
215 CONST_16 C3 C2 N1 C5 0.000 0.000 0
215 CONST_17 C2 N1 C5 C6 180.000 0.000 0
215 CONST_18 N1 C5 N4 C3 0.000 0.000 0
215 var_8 N1 C5 C6 C17 140.324 20.000 1
215 CONST_19 C5 C6 C21 C20 180.000 0.000 0
215 CONST_20 C5 C6 C17 C18 180.000 0.000 0
215 CONST_21 C6 C17 C18 C19 0.000 0.000 0
215 CONST_22 C17 C18 C19 O22 180.000 0.000 0
215 CONST_23 C18 C19 C20 C21 0.000 0.000 0
215 CONST_24 C19 C20 C21 C6 0.000 0.000 0
215 var_9 C18 C19 O22 C23 -179.970 20.000 1
215 var_10 C19 O22 C23 C24 179.986 20.000 1
215 var_11 O22 C23 C24 N25 64.981 20.000 3
215 var_12 C23 C24 N25 C27 169.988 20.000 1
215 var_13 C24 N25 C26 H261 66.291 20.000 1
215 var_14 C24 N25 C27 H271 -179.983 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
215 chir_01 N25 C24 C27 C26 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
215 plan-1 C3 0.020
215 plan-1 C8 0.020
215 plan-1 C2 0.020
215 plan-1 N4 0.020
215 plan-1 C5 0.020
215 plan-1 N1 0.020
215 plan-1 C6 0.020
215 plan-1 C7 0.020
215 plan-1 HN1 0.020
215 plan-2 C6 0.020
215 plan-2 C5 0.020
215 plan-2 C21 0.020
215 plan-2 C17 0.020
215 plan-2 C20 0.020
215 plan-2 C19 0.020
215 plan-2 C18 0.020
215 plan-2 H21 0.020
215 plan-2 H20 0.020
215 plan-2 O22 0.020
215 plan-2 H18 0.020
215 plan-2 H17 0.020
215 plan-3 C32 0.020
215 plan-3 C31 0.020
215 plan-3 N33 0.020
215 plan-3 C28 0.020
215 plan-3 O34 0.020
215 plan-4 C29 0.020
215 plan-4 C30 0.020
215 plan-4 C9 0.020
215 plan-4 C28 0.020
215 plan-4 C10 0.020
215 plan-4 C11 0.020
215 plan-4 C8 0.020
215 plan-4 H9 0.020
215 plan-4 C32 0.020
215 plan-4 H10 0.020
215 plan-4 H11 0.020
215 plan-4 C3 0.020
215 plan-5 C7 0.020
215 plan-5 C2 0.020
215 plan-5 C16 0.020
215 plan-5 C12 0.020
215 plan-5 C15 0.020
215 plan-5 N14 0.020
215 plan-5 C13 0.020
215 plan-5 H16 0.020
215 plan-5 H15 0.020
215 plan-5 H13 0.020
215 plan-5 H12 0.020
# ------------------------------------------------------
|
