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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
CVI CVI 'CRYSTAL VIOLET ' non-polymer 58 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CVI
#
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
CVI C25 C CH3 0.000 0.000 0.000 0.000
CVI H251 H H 0.000 -0.067 0.572 0.890
CVI H252 H H 0.000 0.917 -0.532 -0.008
CVI H253 H H 0.000 -0.037 0.648 -0.838
CVI N3 N N 0.000 -1.117 -0.946 -0.061
CVI C24 C CH3 0.000 -0.856 -2.385 -0.120
CVI H243 H H 0.000 -0.363 -2.620 -1.029
CVI H242 H H 0.000 -0.242 -2.669 0.696
CVI H241 H H 0.000 -1.772 -2.915 -0.071
CVI C17 C CR6 0.000 -2.408 -0.482 -0.061
CVI C16 C CR16 0.000 -3.474 -1.387 -0.004
CVI H161 H H 0.000 -3.278 -2.451 0.040
CVI C15 C CR16 0.000 -4.757 -0.930 -0.003
CVI H151 H H 0.000 -5.582 -1.631 0.043
CVI C18 C CR16 0.000 -2.656 0.893 -0.121
CVI H181 H H 0.000 -1.829 1.591 -0.162
CVI C19 C CR16 0.000 -3.937 1.356 -0.126
CVI H191 H H 0.000 -4.129 2.420 -0.180
CVI C14 C CR6 0.000 -5.010 0.451 -0.063
CVI C1 C C 0.000 -6.388 0.945 -0.063
CVI C8 C CR6 0.000 -7.505 0.000 -0.002
CVI C13 C CR16 0.000 -8.395 -0.109 -1.083
CVI H131 H H 0.000 -8.259 0.510 -1.962
CVI C12 C CR16 0.000 -9.430 -0.993 -1.026
CVI H121 H H 0.000 -10.111 -1.084 -1.863
CVI C11 C CR6 0.000 -9.614 -1.783 0.114
CVI N2 N N 0.000 -10.658 -2.668 0.171
CVI C23 C CH3 0.000 -11.656 -2.695 -0.901
CVI H233 H H 0.000 -12.592 -2.999 -0.509
CVI H232 H H 0.000 -11.750 -1.727 -1.323
CVI H231 H H 0.000 -11.351 -3.377 -1.653
CVI C22 C CH3 0.000 -10.778 -3.589 1.305
CVI H223 H H 0.000 -11.732 -3.478 1.753
CVI H222 H H 0.000 -10.663 -4.587 0.966
CVI H221 H H 0.000 -10.027 -3.372 2.020
CVI C10 C CR16 0.000 -8.732 -1.674 1.194
CVI H101 H H 0.000 -8.876 -2.288 2.075
CVI C9 C CR16 0.000 -7.691 -0.796 1.141
CVI H91 H H 0.000 -7.009 -0.711 1.978
CVI C2 C CR6 0.000 -6.650 2.384 -0.125
CVI C7 C CR16 0.000 -7.263 3.035 0.959
CVI H71 H H 0.000 -7.547 2.472 1.839
CVI C6 C CR16 0.000 -7.501 4.376 0.900
CVI H61 H H 0.000 -7.966 4.880 1.738
CVI C5 C CR6 0.000 -7.144 5.101 -0.241
CVI N1 N N 1.000 -7.389 6.449 -0.299
CVI C21 C CH3 0.000 -8.029 7.126 0.832
CVI H213 H H 0.000 -7.776 6.629 1.733
CVI H212 H H 0.000 -7.696 8.131 0.879
CVI H211 H H 0.000 -9.081 7.111 0.706
CVI C20 C CH3 0.000 -7.011 7.212 -1.492
CVI H203 H H 0.000 -5.965 7.136 -1.645
CVI H202 H H 0.000 -7.519 6.824 -2.337
CVI H201 H H 0.000 -7.274 8.230 -1.361
CVI C4 C CR16 0.000 -6.532 4.457 -1.322
CVI H41 H H 0.000 -6.254 5.023 -2.202
CVI C3 C CR16 0.000 -6.287 3.117 -1.267
CVI H31 H H 0.000 -5.813 2.618 -2.104
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
CVI C25 n/a N3 START
CVI H251 C25 . .
CVI H252 C25 . .
CVI H253 C25 . .
CVI N3 C25 C17 .
CVI C24 N3 H241 .
CVI H243 C24 . .
CVI H242 C24 . .
CVI H241 C24 . .
CVI C17 N3 C18 .
CVI C16 C17 C15 .
CVI H161 C16 . .
CVI C15 C16 H151 .
CVI H151 C15 . .
CVI C18 C17 C19 .
CVI H181 C18 . .
CVI C19 C18 C14 .
CVI H191 C19 . .
CVI C14 C19 C1 .
CVI C1 C14 C2 .
CVI C8 C1 C13 .
CVI C13 C8 C12 .
CVI H131 C13 . .
CVI C12 C13 C11 .
CVI H121 C12 . .
CVI C11 C12 C10 .
CVI N2 C11 C22 .
CVI C23 N2 H231 .
CVI H233 C23 . .
CVI H232 C23 . .
CVI H231 C23 . .
CVI C22 N2 H221 .
CVI H223 C22 . .
CVI H222 C22 . .
CVI H221 C22 . .
CVI C10 C11 C9 .
CVI H101 C10 . .
CVI C9 C10 H91 .
CVI H91 C9 . .
CVI C2 C1 C7 .
CVI C7 C2 C6 .
CVI H71 C7 . .
CVI C6 C7 C5 .
CVI H61 C6 . .
CVI C5 C6 C4 .
CVI N1 C5 C20 .
CVI C21 N1 H211 .
CVI H213 C21 . .
CVI H212 C21 . .
CVI H211 C21 . .
CVI C20 N1 H201 .
CVI H203 C20 . .
CVI H202 C20 . .
CVI H201 C20 . .
CVI C4 C5 C3 .
CVI H41 C4 . .
CVI C3 C4 H31 .
CVI H31 C3 . END
CVI C2 C3 . ADD
CVI C8 C9 . ADD
CVI 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
CVI C2 C1 double 1.500 0.020
CVI C8 C1 single 1.500 0.020
CVI C1 C14 single 1.500 0.020
CVI C2 C3 single 1.390 0.020
CVI C7 C2 single 1.390 0.020
CVI C3 C4 double 1.390 0.020
CVI H31 C3 single 1.083 0.020
CVI C4 C5 single 1.390 0.020
CVI H41 C4 single 1.083 0.020
CVI C5 C6 single 1.390 0.020
CVI N1 C5 double 1.355 0.020
CVI C6 C7 double 1.390 0.020
CVI H61 C6 single 1.083 0.020
CVI H71 C7 single 1.083 0.020
CVI C8 C9 double 1.390 0.020
CVI C13 C8 single 1.390 0.020
CVI C9 C10 single 1.390 0.020
CVI H91 C9 single 1.083 0.020
CVI C10 C11 double 1.390 0.020
CVI H101 C10 single 1.083 0.020
CVI C11 C12 single 1.390 0.020
CVI N2 C11 single 1.400 0.020
CVI C12 C13 double 1.390 0.020
CVI H121 C12 single 1.083 0.020
CVI H131 C13 single 1.083 0.020
CVI C14 C15 double 1.390 0.020
CVI C14 C19 single 1.390 0.020
CVI C15 C16 single 1.390 0.020
CVI H151 C15 single 1.083 0.020
CVI C16 C17 double 1.390 0.020
CVI H161 C16 single 1.083 0.020
CVI C18 C17 single 1.390 0.020
CVI C17 N3 single 1.400 0.020
CVI C19 C18 double 1.390 0.020
CVI H181 C18 single 1.083 0.020
CVI H191 C19 single 1.083 0.020
CVI C20 N1 single 1.455 0.020
CVI H201 C20 single 1.059 0.020
CVI H202 C20 single 1.059 0.020
CVI H203 C20 single 1.059 0.020
CVI C21 N1 single 1.455 0.020
CVI H211 C21 single 1.059 0.020
CVI H212 C21 single 1.059 0.020
CVI H213 C21 single 1.059 0.020
CVI C22 N2 single 1.455 0.020
CVI H221 C22 single 1.059 0.020
CVI H222 C22 single 1.059 0.020
CVI H223 C22 single 1.059 0.020
CVI C23 N2 single 1.455 0.020
CVI H231 C23 single 1.059 0.020
CVI H232 C23 single 1.059 0.020
CVI H233 C23 single 1.059 0.020
CVI C24 N3 single 1.455 0.020
CVI H241 C24 single 1.059 0.020
CVI H242 C24 single 1.059 0.020
CVI H243 C24 single 1.059 0.020
CVI N3 C25 single 1.455 0.020
CVI H251 C25 single 1.059 0.020
CVI H252 C25 single 1.059 0.020
CVI H253 C25 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
CVI H251 C25 H252 109.470 3.000
CVI H251 C25 H253 109.470 3.000
CVI H252 C25 H253 109.470 3.000
CVI H251 C25 N3 109.470 3.000
CVI H252 C25 N3 109.470 3.000
CVI H253 C25 N3 109.470 3.000
CVI C25 N3 C24 120.000 3.000
CVI C25 N3 C17 120.000 3.000
CVI C24 N3 C17 120.000 3.000
CVI N3 C24 H243 109.470 3.000
CVI N3 C24 H242 109.470 3.000
CVI N3 C24 H241 109.470 3.000
CVI H243 C24 H242 109.470 3.000
CVI H243 C24 H241 109.470 3.000
CVI H242 C24 H241 109.470 3.000
CVI N3 C17 C16 120.000 3.000
CVI N3 C17 C18 120.000 3.000
CVI C16 C17 C18 120.000 3.000
CVI C17 C16 H161 120.000 3.000
CVI C17 C16 C15 120.000 3.000
CVI H161 C16 C15 120.000 3.000
CVI C16 C15 H151 120.000 3.000
CVI C16 C15 C14 120.000 3.000
CVI H151 C15 C14 120.000 3.000
CVI C17 C18 H181 120.000 3.000
CVI C17 C18 C19 120.000 3.000
CVI H181 C18 C19 120.000 3.000
CVI C18 C19 H191 120.000 3.000
CVI C18 C19 C14 120.000 3.000
CVI H191 C19 C14 120.000 3.000
CVI C19 C14 C1 120.000 3.000
CVI C19 C14 C15 120.000 3.000
CVI C1 C14 C15 120.000 3.000
CVI C14 C1 C8 120.000 3.000
CVI C14 C1 C2 120.000 3.000
CVI C8 C1 C2 120.000 3.000
CVI C1 C8 C13 120.000 3.000
CVI C1 C8 C9 120.000 3.000
CVI C13 C8 C9 120.000 3.000
CVI C8 C13 H131 120.000 3.000
CVI C8 C13 C12 120.000 3.000
CVI H131 C13 C12 120.000 3.000
CVI C13 C12 H121 120.000 3.000
CVI C13 C12 C11 120.000 3.000
CVI H121 C12 C11 120.000 3.000
CVI C12 C11 N2 120.000 3.000
CVI C12 C11 C10 120.000 3.000
CVI N2 C11 C10 120.000 3.000
CVI C11 N2 C23 120.000 3.000
CVI C11 N2 C22 120.000 3.000
CVI C23 N2 C22 120.000 3.000
CVI N2 C23 H233 109.470 3.000
CVI N2 C23 H232 109.470 3.000
CVI N2 C23 H231 109.470 3.000
CVI H233 C23 H232 109.470 3.000
CVI H233 C23 H231 109.470 3.000
CVI H232 C23 H231 109.470 3.000
CVI N2 C22 H223 109.470 3.000
CVI N2 C22 H222 109.470 3.000
CVI N2 C22 H221 109.470 3.000
CVI H223 C22 H222 109.470 3.000
CVI H223 C22 H221 109.470 3.000
CVI H222 C22 H221 109.470 3.000
CVI C11 C10 H101 120.000 3.000
CVI C11 C10 C9 120.000 3.000
CVI H101 C10 C9 120.000 3.000
CVI C10 C9 H91 120.000 3.000
CVI C10 C9 C8 120.000 3.000
CVI H91 C9 C8 120.000 3.000
CVI C1 C2 C7 120.000 3.000
CVI C1 C2 C3 120.000 3.000
CVI C7 C2 C3 120.000 3.000
CVI C2 C7 H71 120.000 3.000
CVI C2 C7 C6 120.000 3.000
CVI H71 C7 C6 120.000 3.000
CVI C7 C6 H61 120.000 3.000
CVI C7 C6 C5 120.000 3.000
CVI H61 C6 C5 120.000 3.000
CVI C6 C5 N1 120.000 3.000
CVI C6 C5 C4 120.000 3.000
CVI N1 C5 C4 120.000 3.000
CVI C5 N1 C21 120.000 3.000
CVI C5 N1 C20 120.000 3.000
CVI C21 N1 C20 120.000 3.000
CVI N1 C21 H213 109.470 3.000
CVI N1 C21 H212 109.470 3.000
CVI N1 C21 H211 109.470 3.000
CVI H213 C21 H212 109.470 3.000
CVI H213 C21 H211 109.470 3.000
CVI H212 C21 H211 109.470 3.000
CVI N1 C20 H203 109.470 3.000
CVI N1 C20 H202 109.470 3.000
CVI N1 C20 H201 109.470 3.000
CVI H203 C20 H202 109.470 3.000
CVI H203 C20 H201 109.470 3.000
CVI H202 C20 H201 109.470 3.000
CVI C5 C4 H41 120.000 3.000
CVI C5 C4 C3 120.000 3.000
CVI H41 C4 C3 120.000 3.000
CVI C4 C3 H31 120.000 3.000
CVI C4 C3 C2 120.000 3.000
CVI H31 C3 C2 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
CVI var_1 H253 C25 N3 C17 -60.049 20.000 1
CVI var_2 C25 N3 C24 H241 174.929 20.000 1
CVI var_3 C25 N3 C17 C18 5.532 20.000 1
CVI CONST_1 N3 C17 C16 C15 180.000 0.000 0
CVI CONST_2 C17 C16 C15 C14 0.000 0.000 0
CVI CONST_3 N3 C17 C18 C19 180.000 0.000 0
CVI CONST_4 C17 C18 C19 C14 0.000 0.000 0
CVI CONST_5 C18 C19 C14 C1 180.000 0.000 0
CVI CONST_6 C19 C14 C15 C16 0.000 0.000 0
CVI var_4 C19 C14 C1 C2 -0.248 20.000 1
CVI var_5 C14 C1 C8 C13 -115.274 20.000 1
CVI CONST_7 C1 C8 C9 C10 180.000 0.000 0
CVI CONST_8 C1 C8 C13 C12 180.000 0.000 0
CVI CONST_9 C8 C13 C12 C11 0.000 0.000 0
CVI CONST_10 C13 C12 C11 C10 0.000 0.000 0
CVI var_6 C12 C11 N2 C22 174.056 20.000 1
CVI var_7 C11 N2 C23 H231 89.977 20.000 1
CVI var_8 C11 N2 C22 H221 5.044 20.000 1
CVI CONST_11 C12 C11 C10 C9 0.000 0.000 0
CVI CONST_12 C11 C10 C9 C8 0.000 0.000 0
CVI CONST_13 C14 C1 C2 C7 -114.984 0.000 0
CVI CONST_14 C1 C2 C3 C4 180.000 0.000 0
CVI CONST_15 C1 C2 C7 C6 180.000 0.000 0
CVI CONST_16 C2 C7 C6 C5 0.000 0.000 0
CVI CONST_17 C7 C6 C5 C4 0.000 0.000 0
CVI CONST_18 C6 C5 N1 C20 179.750 0.000 0
CVI var_9 C5 N1 C21 H211 -90.029 20.000 1
CVI var_10 C5 N1 C20 H201 179.993 20.000 1
CVI CONST_19 C6 C5 C4 C3 0.000 0.000 0
CVI CONST_20 C5 C4 C3 C2 0.000 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
CVI plan-1 C1 0.020
CVI plan-1 C2 0.020
CVI plan-1 C8 0.020
CVI plan-1 C14 0.020
CVI plan-1 C3 0.020
CVI plan-1 C7 0.020
CVI plan-1 C4 0.020
CVI plan-1 C5 0.020
CVI plan-1 C6 0.020
CVI plan-1 H31 0.020
CVI plan-1 H41 0.020
CVI plan-1 N1 0.020
CVI plan-1 H61 0.020
CVI plan-1 H71 0.020
CVI plan-1 C20 0.020
CVI plan-1 C21 0.020
CVI plan-2 C8 0.020
CVI plan-2 C1 0.020
CVI plan-2 C9 0.020
CVI plan-2 C13 0.020
CVI plan-2 C10 0.020
CVI plan-2 C11 0.020
CVI plan-2 C12 0.020
CVI plan-2 H91 0.020
CVI plan-2 H101 0.020
CVI plan-2 N2 0.020
CVI plan-2 H121 0.020
CVI plan-2 H131 0.020
CVI plan-3 C14 0.020
CVI plan-3 C1 0.020
CVI plan-3 C15 0.020
CVI plan-3 C19 0.020
CVI plan-3 C16 0.020
CVI plan-3 C17 0.020
CVI plan-3 C18 0.020
CVI plan-3 H151 0.020
CVI plan-3 H161 0.020
CVI plan-3 N3 0.020
CVI plan-3 H181 0.020
CVI plan-3 H191 0.020
CVI plan-4 N2 0.020
CVI plan-4 C11 0.020
CVI plan-4 C22 0.020
CVI plan-4 C23 0.020
CVI plan-5 N3 0.020
CVI plan-5 C17 0.020
CVI plan-5 C24 0.020
CVI plan-5 C25 0.020
# ------------------------------------------------------
|
