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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
RL2 RL2 'N-[3-CARBOXY-2-HYDROXY-PROPIONYL]-L-' non-polymer 53 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RL2
#
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
RL2 O26 O O 0.000 0.000 0.000 0.000
RL2 C11 C C 0.000 -1.004 0.008 0.680
RL2 N20 N NH1 0.000 -1.130 -0.859 1.705
RL2 H20 H H 0.000 -1.966 -0.853 2.272
RL2 C21 C CH2 0.000 -0.055 -1.809 1.997
RL2 H211 H H 0.000 0.863 -1.262 2.224
RL2 H212 H H 0.000 0.111 -2.449 1.127
RL2 C22 C CH2 0.000 -0.447 -2.671 3.199
RL2 H221 H H 0.000 -1.365 -3.216 2.970
RL2 H222 H H 0.000 -0.613 -2.029 4.067
RL2 C23 C CH1 0.000 0.676 -3.664 3.503
RL2 H231 H H 0.000 0.903 -4.249 2.601
RL2 C24 C CH3 0.000 0.234 -4.607 4.624
RL2 H243 H H 0.000 -0.632 -5.137 4.321
RL2 H242 H H 0.000 1.011 -5.295 4.836
RL2 H241 H H 0.000 0.015 -4.045 5.495
RL2 C25 C CH3 0.000 1.927 -2.900 3.944
RL2 H253 H H 0.000 1.709 -2.336 4.814
RL2 H252 H H 0.000 2.706 -3.587 4.154
RL2 H251 H H 0.000 2.234 -2.246 3.168
RL2 C10 C CH1 0.000 -2.110 0.986 0.380
RL2 H101 H H 0.000 -2.520 1.376 1.322
RL2 N5 N NH1 0.000 -1.580 2.094 -0.417
RL2 HN5 H H 0.000 -1.631 3.039 -0.064
RL2 C4 C C 0.000 -1.023 1.853 -1.620
RL2 O9 O O 0.000 -0.962 0.718 -2.043
RL2 C3 C CH1 0.000 -0.477 2.993 -2.440
RL2 H31 H H 0.000 0.254 3.556 -1.843
RL2 O8 O OH1 0.000 0.160 2.477 -3.610
RL2 HO8 H H 0.000 -0.484 1.982 -4.135
RL2 C2 C CH2 0.000 -1.622 3.921 -2.850
RL2 H21 H H 0.000 -2.164 4.245 -1.959
RL2 H22 H H 0.000 -2.303 3.386 -3.514
RL2 C1 C C 0.000 -1.063 5.125 -3.564
RL2 O6 O OC -0.500 -1.834 6.015 -3.987
RL2 O7 O OC -0.500 0.172 5.233 -3.734
RL2 C12 C CH2 0.000 -3.218 0.278 -0.404
RL2 H121 H H 0.000 -3.551 -0.601 0.151
RL2 H122 H H 0.000 -2.833 -0.032 -1.378
RL2 C13 C CH2 0.000 -4.395 1.236 -0.600
RL2 H131 H H 0.000 -4.060 2.115 -1.154
RL2 H132 H H 0.000 -4.779 1.545 0.374
RL2 C14 C CR6 0.000 -5.485 0.539 -1.373
RL2 C19 C CR16 0.000 -5.506 0.607 -2.753
RL2 H191 H H 0.000 -4.741 1.165 -3.279
RL2 C18 C CR16 0.000 -6.504 -0.036 -3.462
RL2 H181 H H 0.000 -6.516 0.010 -4.544
RL2 C17 C CR16 0.000 -7.486 -0.738 -2.789
RL2 H171 H H 0.000 -8.270 -1.239 -3.344
RL2 C16 C CR16 0.000 -7.469 -0.802 -1.408
RL2 H161 H H 0.000 -8.239 -1.352 -0.882
RL2 C15 C CR16 0.000 -6.468 -0.163 -0.700
RL2 H151 H H 0.000 -6.453 -0.213 0.382
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
RL2 O26 n/a C11 START
RL2 C11 O26 C10 .
RL2 N20 C11 C21 .
RL2 H20 N20 . .
RL2 C21 N20 C22 .
RL2 H211 C21 . .
RL2 H212 C21 . .
RL2 C22 C21 C23 .
RL2 H221 C22 . .
RL2 H222 C22 . .
RL2 C23 C22 C25 .
RL2 H231 C23 . .
RL2 C24 C23 H241 .
RL2 H243 C24 . .
RL2 H242 C24 . .
RL2 H241 C24 . .
RL2 C25 C23 H251 .
RL2 H253 C25 . .
RL2 H252 C25 . .
RL2 H251 C25 . .
RL2 C10 C11 C12 .
RL2 H101 C10 . .
RL2 N5 C10 C4 .
RL2 HN5 N5 . .
RL2 C4 N5 C3 .
RL2 O9 C4 . .
RL2 C3 C4 C2 .
RL2 H31 C3 . .
RL2 O8 C3 HO8 .
RL2 HO8 O8 . .
RL2 C2 C3 C1 .
RL2 H21 C2 . .
RL2 H22 C2 . .
RL2 C1 C2 O7 .
RL2 O6 C1 . .
RL2 O7 C1 . .
RL2 C12 C10 C13 .
RL2 H121 C12 . .
RL2 H122 C12 . .
RL2 C13 C12 C14 .
RL2 H131 C13 . .
RL2 H132 C13 . .
RL2 C14 C13 C19 .
RL2 C19 C14 C18 .
RL2 H191 C19 . .
RL2 C18 C19 C17 .
RL2 H181 C18 . .
RL2 C17 C18 C16 .
RL2 H171 C17 . .
RL2 C16 C17 C15 .
RL2 H161 C16 . .
RL2 C15 C16 H151 .
RL2 H151 C15 . END
RL2 C14 C15 . 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
RL2 O7 C1 deloc 1.250 0.020
RL2 O6 C1 deloc 1.250 0.020
RL2 C1 C2 single 1.510 0.020
RL2 C2 C3 single 1.524 0.020
RL2 H21 C2 single 1.092 0.020
RL2 H22 C2 single 1.092 0.020
RL2 O8 C3 single 1.432 0.020
RL2 C3 C4 single 1.500 0.020
RL2 H31 C3 single 1.099 0.020
RL2 HO8 O8 single 0.967 0.020
RL2 O9 C4 double 1.220 0.020
RL2 C4 N5 single 1.330 0.020
RL2 N5 C10 single 1.450 0.020
RL2 HN5 N5 single 1.010 0.020
RL2 C12 C10 single 1.524 0.020
RL2 C10 C11 single 1.500 0.020
RL2 H101 C10 single 1.099 0.020
RL2 C13 C12 single 1.524 0.020
RL2 H121 C12 single 1.092 0.020
RL2 H122 C12 single 1.092 0.020
RL2 C14 C13 single 1.511 0.020
RL2 H131 C13 single 1.092 0.020
RL2 H132 C13 single 1.092 0.020
RL2 C14 C15 double 1.390 0.020
RL2 C19 C14 single 1.390 0.020
RL2 C15 C16 single 1.390 0.020
RL2 H151 C15 single 1.083 0.020
RL2 C16 C17 double 1.390 0.020
RL2 H161 C16 single 1.083 0.020
RL2 C17 C18 single 1.390 0.020
RL2 H171 C17 single 1.083 0.020
RL2 C18 C19 double 1.390 0.020
RL2 H181 C18 single 1.083 0.020
RL2 H191 C19 single 1.083 0.020
RL2 N20 C11 single 1.330 0.020
RL2 C11 O26 double 1.220 0.020
RL2 C21 N20 single 1.450 0.020
RL2 H20 N20 single 1.010 0.020
RL2 C22 C21 single 1.524 0.020
RL2 H211 C21 single 1.092 0.020
RL2 H212 C21 single 1.092 0.020
RL2 C23 C22 single 1.524 0.020
RL2 H221 C22 single 1.092 0.020
RL2 H222 C22 single 1.092 0.020
RL2 C25 C23 single 1.524 0.020
RL2 C24 C23 single 1.524 0.020
RL2 H231 C23 single 1.099 0.020
RL2 H251 C25 single 1.059 0.020
RL2 H252 C25 single 1.059 0.020
RL2 H253 C25 single 1.059 0.020
RL2 H241 C24 single 1.059 0.020
RL2 H242 C24 single 1.059 0.020
RL2 H243 C24 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
RL2 O26 C11 N20 123.000 3.000
RL2 O26 C11 C10 120.500 3.000
RL2 N20 C11 C10 116.500 3.000
RL2 C11 N20 H20 120.000 3.000
RL2 C11 N20 C21 121.500 3.000
RL2 H20 N20 C21 118.500 3.000
RL2 N20 C21 H211 109.470 3.000
RL2 N20 C21 H212 109.470 3.000
RL2 N20 C21 C22 112.000 3.000
RL2 H211 C21 H212 107.900 3.000
RL2 H211 C21 C22 109.470 3.000
RL2 H212 C21 C22 109.470 3.000
RL2 C21 C22 H221 109.470 3.000
RL2 C21 C22 H222 109.470 3.000
RL2 C21 C22 C23 111.000 3.000
RL2 H221 C22 H222 107.900 3.000
RL2 H221 C22 C23 109.470 3.000
RL2 H222 C22 C23 109.470 3.000
RL2 C22 C23 H231 108.340 3.000
RL2 C22 C23 C24 111.000 3.000
RL2 C22 C23 C25 111.000 3.000
RL2 H231 C23 C24 108.340 3.000
RL2 H231 C23 C25 108.340 3.000
RL2 C24 C23 C25 111.000 3.000
RL2 C23 C24 H243 109.470 3.000
RL2 C23 C24 H242 109.470 3.000
RL2 C23 C24 H241 109.470 3.000
RL2 H243 C24 H242 109.470 3.000
RL2 H243 C24 H241 109.470 3.000
RL2 H242 C24 H241 109.470 3.000
RL2 C23 C25 H253 109.470 3.000
RL2 C23 C25 H252 109.470 3.000
RL2 C23 C25 H251 109.470 3.000
RL2 H253 C25 H252 109.470 3.000
RL2 H253 C25 H251 109.470 3.000
RL2 H252 C25 H251 109.470 3.000
RL2 C11 C10 H101 108.810 3.000
RL2 C11 C10 N5 111.600 3.000
RL2 C11 C10 C12 109.470 3.000
RL2 H101 C10 N5 108.550 3.000
RL2 H101 C10 C12 108.340 3.000
RL2 N5 C10 C12 110.000 3.000
RL2 C10 N5 HN5 118.500 3.000
RL2 C10 N5 C4 121.500 3.000
RL2 HN5 N5 C4 120.000 3.000
RL2 N5 C4 O9 123.000 3.000
RL2 N5 C4 C3 116.500 3.000
RL2 O9 C4 C3 120.500 3.000
RL2 C4 C3 H31 108.810 3.000
RL2 C4 C3 O8 109.470 3.000
RL2 C4 C3 C2 109.470 3.000
RL2 H31 C3 O8 109.470 3.000
RL2 H31 C3 C2 108.340 3.000
RL2 O8 C3 C2 109.470 3.000
RL2 C3 O8 HO8 109.470 3.000
RL2 C3 C2 H21 109.470 3.000
RL2 C3 C2 H22 109.470 3.000
RL2 C3 C2 C1 109.470 3.000
RL2 H21 C2 H22 107.900 3.000
RL2 H21 C2 C1 109.470 3.000
RL2 H22 C2 C1 109.470 3.000
RL2 C2 C1 O6 118.500 3.000
RL2 C2 C1 O7 118.500 3.000
RL2 O6 C1 O7 123.000 3.000
RL2 C10 C12 H121 109.470 3.000
RL2 C10 C12 H122 109.470 3.000
RL2 C10 C12 C13 111.000 3.000
RL2 H121 C12 H122 107.900 3.000
RL2 H121 C12 C13 109.470 3.000
RL2 H122 C12 C13 109.470 3.000
RL2 C12 C13 H131 109.470 3.000
RL2 C12 C13 H132 109.470 3.000
RL2 C12 C13 C14 109.470 3.000
RL2 H131 C13 H132 107.900 3.000
RL2 H131 C13 C14 109.470 3.000
RL2 H132 C13 C14 109.470 3.000
RL2 C13 C14 C19 120.000 3.000
RL2 C13 C14 C15 120.000 3.000
RL2 C19 C14 C15 120.000 3.000
RL2 C14 C19 H191 120.000 3.000
RL2 C14 C19 C18 120.000 3.000
RL2 H191 C19 C18 120.000 3.000
RL2 C19 C18 H181 120.000 3.000
RL2 C19 C18 C17 120.000 3.000
RL2 H181 C18 C17 120.000 3.000
RL2 C18 C17 H171 120.000 3.000
RL2 C18 C17 C16 120.000 3.000
RL2 H171 C17 C16 120.000 3.000
RL2 C17 C16 H161 120.000 3.000
RL2 C17 C16 C15 120.000 3.000
RL2 H161 C16 C15 120.000 3.000
RL2 C16 C15 H151 120.000 3.000
RL2 C16 C15 C14 120.000 3.000
RL2 H151 C15 C14 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
RL2 CONST_1 O26 C11 N20 C21 0.000 0.000 0
RL2 var_1 C11 N20 C21 C22 179.991 20.000 3
RL2 var_2 N20 C21 C22 C23 179.980 20.000 3
RL2 var_3 C21 C22 C23 C25 64.993 20.000 3
RL2 var_4 C22 C23 C24 H241 -60.003 20.000 3
RL2 var_5 C22 C23 C25 H251 -59.985 20.000 3
RL2 var_6 O26 C11 C10 C12 100.032 20.000 3
RL2 var_7 C11 C10 N5 C4 59.995 20.000 3
RL2 CONST_2 C10 N5 C4 C3 180.000 0.000 0
RL2 var_8 N5 C4 C3 C2 -65.007 20.000 3
RL2 var_9 C4 C3 O8 HO8 59.993 20.000 1
RL2 var_10 C4 C3 C2 C1 175.035 20.000 3
RL2 var_11 C3 C2 C1 O7 -0.046 20.000 3
RL2 var_12 C11 C10 C12 C13 174.993 20.000 3
RL2 var_13 C10 C12 C13 C14 179.959 20.000 3
RL2 var_14 C12 C13 C14 C19 -90.292 20.000 2
RL2 CONST_3 C13 C14 C15 C16 180.000 0.000 0
RL2 CONST_4 C13 C14 C19 C18 180.000 0.000 0
RL2 CONST_5 C14 C19 C18 C17 0.000 0.000 0
RL2 CONST_6 C19 C18 C17 C16 0.000 0.000 0
RL2 CONST_7 C18 C17 C16 C15 0.000 0.000 0
RL2 CONST_8 C17 C16 C15 C14 0.000 0.000 0
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
RL2 chir_01 C3 C2 O8 C4 positiv
RL2 chir_02 C10 N5 C12 C11 negativ
RL2 chir_03 C23 C22 C25 C24 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
RL2 plan-1 C1 0.020
RL2 plan-1 O7 0.020
RL2 plan-1 O6 0.020
RL2 plan-1 C2 0.020
RL2 plan-2 C4 0.020
RL2 plan-2 C3 0.020
RL2 plan-2 O9 0.020
RL2 plan-2 N5 0.020
RL2 plan-2 HN5 0.020
RL2 plan-3 N5 0.020
RL2 plan-3 C4 0.020
RL2 plan-3 C10 0.020
RL2 plan-3 HN5 0.020
RL2 plan-4 C14 0.020
RL2 plan-4 C13 0.020
RL2 plan-4 C15 0.020
RL2 plan-4 C19 0.020
RL2 plan-4 C16 0.020
RL2 plan-4 C17 0.020
RL2 plan-4 C18 0.020
RL2 plan-4 H151 0.020
RL2 plan-4 H161 0.020
RL2 plan-4 H171 0.020
RL2 plan-4 H181 0.020
RL2 plan-4 H191 0.020
RL2 plan-5 C11 0.020
RL2 plan-5 C10 0.020
RL2 plan-5 N20 0.020
RL2 plan-5 O26 0.020
RL2 plan-5 H20 0.020
RL2 plan-6 N20 0.020
RL2 plan-6 C11 0.020
RL2 plan-6 C21 0.020
RL2 plan-6 H20 0.020
# ------------------------------------------------------
|
