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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
CB4 CB4 'PINACOL[[2-AMINO-ALPHA-(1-CARBOXY-1-' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CB4
#
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
CB4 O2B O OC -0.500 0.000 0.000 0.000
CB4 C21 C C 0.000 -1.175 -0.414 -0.110
CB4 O2A O OC -0.500 -1.396 -1.637 -0.252
CB4 C18 C CT 0.000 -2.325 0.560 -0.074
CB4 C19 C CH3 0.000 -2.178 1.565 -1.218
CB4 H193 H H 0.000 -2.182 1.050 -2.144
CB4 H192 H H 0.000 -2.986 2.250 -1.193
CB4 H191 H H 0.000 -1.266 2.092 -1.112
CB4 C20 C CH3 0.000 -2.320 1.304 1.263
CB4 H203 H H 0.000 -2.422 0.609 2.056
CB4 H202 H H 0.000 -1.407 1.831 1.372
CB4 H201 H H 0.000 -3.127 1.989 1.290
CB4 O17 O O2 0.000 -3.556 -0.151 -0.218
CB4 N16 N N 0.000 -4.593 0.813 -0.176
CB4 C13 C C 0.000 -5.836 0.438 -0.286
CB4 C14 C CR5 0.000 -6.924 1.424 -0.105
CB4 N19 N NRD5 0.000 -8.192 1.023 -0.032
CB4 C17 C CR5 0.000 -9.173 1.889 0.134
CB4 N18 N NH2 0.000 -10.535 1.659 0.235
CB4 H182 H H 0.000 -10.903 0.713 0.187
CB4 H181 H H 0.000 -11.181 2.432 0.359
CB4 S16 S S2 0.000 -8.282 3.437 0.187
CB4 C15 C CR15 0.000 -6.640 2.761 -0.016
CB4 H15C H H 0.000 -5.684 3.268 -0.057
CB4 C11 C C 0.000 -6.160 -0.975 -0.592
CB4 O12 O O 0.000 -5.276 -1.808 -0.619
CB4 N10 N NH1 0.000 -7.434 -1.335 -0.841
CB4 H10N H H 0.000 -8.155 -0.631 -0.900
CB4 C7 C CH2 0.000 -7.773 -2.748 -1.026
CB4 HC71 H H 0.000 -6.890 -3.292 -1.368
CB4 HC72 H H 0.000 -8.566 -2.838 -1.771
CB4 B B B 0.000 -8.264 -3.350 0.339
CB4 OB2 O OH1 0.000 -8.652 -4.714 0.414
CB4 HB2O H H 0.000 -8.944 -5.050 1.253
CB4 OB1 O OH1 0.000 -8.320 -2.531 1.498
CB4 HB1O H H 0.000 -8.055 -1.623 1.417
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
CB4 O2B n/a C21 START
CB4 C21 O2B C18 .
CB4 O2A C21 . .
CB4 C18 C21 O17 .
CB4 C19 C18 H191 .
CB4 H193 C19 . .
CB4 H192 C19 . .
CB4 H191 C19 . .
CB4 C20 C18 H201 .
CB4 H203 C20 . .
CB4 H202 C20 . .
CB4 H201 C20 . .
CB4 O17 C18 N16 .
CB4 N16 O17 C13 .
CB4 C13 N16 C11 .
CB4 C14 C13 N19 .
CB4 N19 C14 C17 .
CB4 C17 N19 S16 .
CB4 N18 C17 H181 .
CB4 H182 N18 . .
CB4 H181 N18 . .
CB4 S16 C17 C15 .
CB4 C15 S16 H15C .
CB4 H15C C15 . .
CB4 C11 C13 N10 .
CB4 O12 C11 . .
CB4 N10 C11 C7 .
CB4 H10N N10 . .
CB4 C7 N10 B .
CB4 HC71 C7 . .
CB4 HC72 C7 . .
CB4 B C7 OB1 .
CB4 OB2 B HB2O .
CB4 HB2O OB2 . .
CB4 OB1 B HB1O .
CB4 HB1O OB1 . END
CB4 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
CB4 OB1 B single 1.535 0.020
CB4 OB2 B single 1.535 0.020
CB4 B C7 single 1.600 0.020
CB4 HB1O OB1 single 0.967 0.020
CB4 HB2O OB2 single 0.967 0.020
CB4 C7 N10 single 1.450 0.020
CB4 HC71 C7 single 1.092 0.020
CB4 HC72 C7 single 1.092 0.020
CB4 N10 C11 single 1.330 0.020
CB4 H10N N10 single 1.010 0.020
CB4 O12 C11 double 1.220 0.020
CB4 C11 C13 single 1.460 0.020
CB4 C13 N16 double 1.260 0.020
CB4 C14 C13 single 1.490 0.020
CB4 N16 O17 single 1.255 0.020
CB4 O17 C18 single 1.426 0.020
CB4 C19 C18 single 1.524 0.020
CB4 C20 C18 single 1.524 0.020
CB4 C18 C21 single 1.507 0.020
CB4 C14 C15 double 1.387 0.020
CB4 N19 C14 single 1.350 0.020
CB4 C15 S16 single 1.745 0.020
CB4 H15C C15 single 1.083 0.020
CB4 S16 C17 single 1.745 0.020
CB4 N18 C17 single 1.355 0.020
CB4 C17 N19 double 1.350 0.020
CB4 H181 N18 single 1.010 0.020
CB4 H182 N18 single 1.010 0.020
CB4 H191 C19 single 1.059 0.020
CB4 H192 C19 single 1.059 0.020
CB4 H193 C19 single 1.059 0.020
CB4 H201 C20 single 1.059 0.020
CB4 H202 C20 single 1.059 0.020
CB4 H203 C20 single 1.059 0.020
CB4 O2A C21 deloc 1.250 0.020
CB4 C21 O2B deloc 1.250 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
CB4 O2B C21 O2A 123.000 3.000
CB4 O2B C21 C18 118.500 3.000
CB4 O2A C21 C18 118.500 3.000
CB4 C21 C18 C19 109.470 3.000
CB4 C21 C18 C20 109.470 3.000
CB4 C21 C18 O17 109.470 3.000
CB4 C19 C18 C20 111.000 3.000
CB4 C19 C18 O17 109.470 3.000
CB4 C20 C18 O17 109.470 3.000
CB4 C18 C19 H193 109.470 3.000
CB4 C18 C19 H192 109.470 3.000
CB4 C18 C19 H191 109.470 3.000
CB4 H193 C19 H192 109.470 3.000
CB4 H193 C19 H191 109.470 3.000
CB4 H192 C19 H191 109.470 3.000
CB4 C18 C20 H203 109.470 3.000
CB4 C18 C20 H202 109.470 3.000
CB4 C18 C20 H201 109.470 3.000
CB4 H203 C20 H202 109.470 3.000
CB4 H203 C20 H201 109.470 3.000
CB4 H202 C20 H201 109.470 3.000
CB4 C18 O17 N16 120.000 3.000
CB4 O17 N16 C13 120.000 3.000
CB4 N16 C13 C14 120.000 3.000
CB4 N16 C13 C11 116.500 3.000
CB4 C14 C13 C11 120.000 3.000
CB4 C13 C14 N19 126.000 3.000
CB4 C13 C14 C15 126.000 3.000
CB4 N19 C14 C15 108.000 3.000
CB4 C14 N19 C17 108.000 3.000
CB4 N19 C17 N18 108.000 3.000
CB4 N19 C17 S16 108.000 3.000
CB4 N18 C17 S16 108.000 3.000
CB4 C17 N18 H182 120.000 3.000
CB4 C17 N18 H181 120.000 3.000
CB4 H182 N18 H181 120.000 3.000
CB4 C17 S16 C15 97.309 3.000
CB4 S16 C15 H15C 108.000 3.000
CB4 S16 C15 C14 108.000 3.000
CB4 H15C C15 C14 126.000 3.000
CB4 C13 C11 O12 120.500 3.000
CB4 C13 C11 N10 120.000 3.000
CB4 O12 C11 N10 123.000 3.000
CB4 C11 N10 H10N 120.000 3.000
CB4 C11 N10 C7 121.500 3.000
CB4 H10N N10 C7 118.500 3.000
CB4 N10 C7 HC71 109.470 3.000
CB4 N10 C7 HC72 109.470 3.000
CB4 N10 C7 B 109.500 3.000
CB4 HC71 C7 HC72 107.900 3.000
CB4 HC71 C7 B 109.500 3.000
CB4 HC72 C7 B 109.500 3.000
CB4 C7 B OB2 120.000 3.000
CB4 C7 B OB1 120.000 3.000
CB4 OB2 B OB1 120.000 3.000
CB4 B OB2 HB2O 120.000 3.000
CB4 B OB1 HB1O 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
CB4 var_1 O2B C21 C18 O17 -179.992 20.000 1
CB4 var_2 C21 C18 C19 H191 -59.993 20.000 1
CB4 var_3 C21 C18 C20 H201 179.986 20.000 1
CB4 var_4 C21 C18 O17 N16 179.999 20.000 1
CB4 var_5 C18 O17 N16 C13 179.993 20.000 1
CB4 CONST_1 O17 N16 C13 C11 0.000 0.000 0
CB4 var_6 N16 C13 C14 N19 -170.725 20.000 1
CB4 CONST_2 C13 C14 C15 S16 180.000 0.000 0
CB4 CONST_3 C13 C14 N19 C17 180.000 0.000 0
CB4 CONST_4 C14 N19 C17 S16 0.000 0.000 0
CB4 CONST_5 N19 C17 N18 H181 -179.721 0.000 0
CB4 CONST_6 N19 C17 S16 C15 0.000 0.000 0
CB4 CONST_7 C17 S16 C15 C14 0.000 0.000 0
CB4 var_7 N16 C13 C11 N10 -173.202 20.000 1
CB4 CONST_8 C13 C11 N10 C7 180.000 0.000 0
CB4 var_8 C11 N10 C7 B 95.026 20.000 3
CB4 var_9 N10 C7 B OB1 0.002 20.000 1
CB4 var_10 C7 B OB2 HB2O -179.997 20.000 1
CB4 var_11 C7 B OB1 HB1O 0.025 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
CB4 chir_01 C18 O17 C19 C20 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
CB4 plan-1 N10 0.020
CB4 plan-1 C7 0.020
CB4 plan-1 C11 0.020
CB4 plan-1 H10N 0.020
CB4 plan-2 C11 0.020
CB4 plan-2 N10 0.020
CB4 plan-2 O12 0.020
CB4 plan-2 C13 0.020
CB4 plan-2 H10N 0.020
CB4 plan-3 C13 0.020
CB4 plan-3 C11 0.020
CB4 plan-3 N16 0.020
CB4 plan-3 C14 0.020
CB4 plan-3 O17 0.020
CB4 plan-4 C14 0.020
CB4 plan-4 C13 0.020
CB4 plan-4 C15 0.020
CB4 plan-4 N19 0.020
CB4 plan-4 S16 0.020
CB4 plan-4 C17 0.020
CB4 plan-4 H15C 0.020
CB4 plan-4 N18 0.020
CB4 plan-4 H182 0.020
CB4 plan-4 H181 0.020
CB4 plan-5 N18 0.020
CB4 plan-5 C17 0.020
CB4 plan-5 H181 0.020
CB4 plan-5 H182 0.020
CB4 plan-6 C21 0.020
CB4 plan-6 C18 0.020
CB4 plan-6 O2A 0.020
CB4 plan-6 O2B 0.020
# ------------------------------------------------------
|
