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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
MGR MGR 'MALACHITE GREEN ' non-polymer 50 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGR
#
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
MGR C25 C CH3 0.000 0.000 0.000 0.000
MGR H251 H H 0.000 -0.134 -0.736 -0.750
MGR H252 H H 0.000 0.976 0.406 -0.077
MGR H253 H H 0.000 -0.121 -0.445 0.954
MGR N3 N N 1.000 -0.990 1.065 -0.175
MGR C24 C CH3 0.000 -0.550 2.443 -0.412
MGR H243 H H 0.000 0.110 2.743 0.361
MGR H242 H H 0.000 -0.049 2.501 -1.344
MGR H241 H H 0.000 -1.392 3.087 -0.425
MGR C17 C CR6 0.000 -2.317 0.776 -0.116
MGR C16 C CR16 0.000 -3.263 1.812 -0.157
MGR H161 H H 0.000 -2.935 2.841 -0.235
MGR C15 C CR16 0.000 -4.592 1.525 -0.099
MGR H151 H H 0.000 -5.321 2.325 -0.130
MGR C18 C CR16 0.000 -2.740 -0.558 -0.015
MGR H181 H H 0.000 -2.008 -1.356 0.012
MGR C19 C CR16 0.000 -4.067 -0.850 0.048
MGR H191 H H 0.000 -4.393 -1.879 0.134
MGR C14 C CR6 0.000 -5.017 0.188 0.002
MGR C1 C C 0.000 -6.401 -0.114 0.063
MGR C8 C CR6 0.000 -6.829 -1.463 0.165
MGR C13 C CR16 0.000 -6.584 -2.361 -0.890
MGR H131 H H 0.000 -6.072 -2.022 -1.782
MGR C12 C CR16 0.000 -6.991 -3.655 -0.789
MGR H121 H H 0.000 -6.794 -4.349 -1.597
MGR C11 C CR6 0.000 -7.664 -4.092 0.363
MGR N2 N N 0.000 -8.075 -5.384 0.461
MGR C23 C CH3 0.000 -7.819 -6.320 -0.638
MGR H233 H H 0.000 -8.289 -5.969 -1.520
MGR H232 H H 0.000 -6.775 -6.396 -0.803
MGR H231 H H 0.000 -8.206 -7.274 -0.389
MGR C22 C CH3 0.000 -8.773 -5.843 1.664
MGR H223 H H 0.000 -8.148 -5.710 2.510
MGR H222 H H 0.000 -9.663 -5.283 1.794
MGR H221 H H 0.000 -9.015 -6.870 1.565
MGR C10 C CR16 0.000 -7.910 -3.197 1.416
MGR H101 H H 0.000 -8.427 -3.537 2.305
MGR C9 C CR16 0.000 -7.500 -1.903 1.320
MGR H91 H H 0.000 -7.689 -1.213 2.133
MGR C2 C CR6 0.000 -7.394 0.972 0.020
MGR C7 C CR16 0.000 -8.217 1.216 1.126
MGR H71 H H 0.000 -8.130 0.603 2.014
MGR C6 C CR16 0.000 -9.140 2.239 1.080
MGR H61 H H 0.000 -9.772 2.435 1.937
MGR C5 C CR16 0.000 -9.262 3.015 -0.060
MGR H51 H H 0.000 -9.993 3.814 -0.092
MGR C4 C CR16 0.000 -8.455 2.776 -1.160
MGR H41 H H 0.000 -8.557 3.389 -2.047
MGR C3 C CR16 0.000 -7.524 1.762 -1.128
MGR H31 H H 0.000 -6.894 1.576 -1.989
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
MGR C25 n/a N3 START
MGR H251 C25 . .
MGR H252 C25 . .
MGR H253 C25 . .
MGR N3 C25 C17 .
MGR C24 N3 H241 .
MGR H243 C24 . .
MGR H242 C24 . .
MGR H241 C24 . .
MGR C17 N3 C18 .
MGR C16 C17 C15 .
MGR H161 C16 . .
MGR C15 C16 H151 .
MGR H151 C15 . .
MGR C18 C17 C19 .
MGR H181 C18 . .
MGR C19 C18 C14 .
MGR H191 C19 . .
MGR C14 C19 C1 .
MGR C1 C14 C2 .
MGR C8 C1 C13 .
MGR C13 C8 C12 .
MGR H131 C13 . .
MGR C12 C13 C11 .
MGR H121 C12 . .
MGR C11 C12 C10 .
MGR N2 C11 C22 .
MGR C23 N2 H231 .
MGR H233 C23 . .
MGR H232 C23 . .
MGR H231 C23 . .
MGR C22 N2 H221 .
MGR H223 C22 . .
MGR H222 C22 . .
MGR H221 C22 . .
MGR C10 C11 C9 .
MGR H101 C10 . .
MGR C9 C10 H91 .
MGR H91 C9 . .
MGR C2 C1 C7 .
MGR C7 C2 C6 .
MGR H71 C7 . .
MGR C6 C7 C5 .
MGR H61 C6 . .
MGR C5 C6 C4 .
MGR H51 C5 . .
MGR C4 C5 C3 .
MGR H41 C4 . .
MGR C3 C4 H31 .
MGR H31 C3 . END
MGR C2 C3 . ADD
MGR C8 C9 . ADD
MGR 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
MGR C2 C1 single 1.500 0.020
MGR C8 C1 single 1.500 0.020
MGR C1 C14 double 1.500 0.020
MGR C2 C3 double 1.390 0.020
MGR C7 C2 single 1.390 0.020
MGR C3 C4 single 1.390 0.020
MGR H31 C3 single 1.083 0.020
MGR C4 C5 double 1.390 0.020
MGR H41 C4 single 1.083 0.020
MGR C5 C6 single 1.390 0.020
MGR H51 C5 single 1.083 0.020
MGR C6 C7 double 1.390 0.020
MGR H61 C6 single 1.083 0.020
MGR H71 C7 single 1.083 0.020
MGR C8 C9 double 1.390 0.020
MGR C13 C8 single 1.390 0.020
MGR C9 C10 single 1.390 0.020
MGR H91 C9 single 1.083 0.020
MGR C10 C11 double 1.390 0.020
MGR H101 C10 single 1.083 0.020
MGR C11 C12 single 1.390 0.020
MGR N2 C11 single 1.400 0.020
MGR C12 C13 double 1.390 0.020
MGR H121 C12 single 1.083 0.020
MGR H131 C13 single 1.083 0.020
MGR C14 C15 single 1.390 0.020
MGR C14 C19 single 1.390 0.020
MGR C15 C16 double 1.390 0.020
MGR H151 C15 single 1.083 0.020
MGR C16 C17 single 1.390 0.020
MGR H161 C16 single 1.083 0.020
MGR C18 C17 single 1.390 0.020
MGR C17 N3 double 1.355 0.020
MGR C19 C18 double 1.390 0.020
MGR H181 C18 single 1.083 0.020
MGR H191 C19 single 1.083 0.020
MGR C22 N2 single 1.455 0.020
MGR H221 C22 single 1.059 0.020
MGR H222 C22 single 1.059 0.020
MGR H223 C22 single 1.059 0.020
MGR C23 N2 single 1.455 0.020
MGR H231 C23 single 1.059 0.020
MGR H232 C23 single 1.059 0.020
MGR H233 C23 single 1.059 0.020
MGR C24 N3 single 1.455 0.020
MGR H241 C24 single 1.059 0.020
MGR H242 C24 single 1.059 0.020
MGR H243 C24 single 1.059 0.020
MGR N3 C25 single 1.455 0.020
MGR H251 C25 single 1.059 0.020
MGR H252 C25 single 1.059 0.020
MGR 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
MGR H251 C25 H252 109.470 3.000
MGR H251 C25 H253 109.470 3.000
MGR H252 C25 H253 109.470 3.000
MGR H251 C25 N3 109.470 3.000
MGR H252 C25 N3 109.470 3.000
MGR H253 C25 N3 109.470 3.000
MGR C25 N3 C24 120.000 3.000
MGR C25 N3 C17 120.000 3.000
MGR C24 N3 C17 120.000 3.000
MGR N3 C24 H243 109.470 3.000
MGR N3 C24 H242 109.470 3.000
MGR N3 C24 H241 109.470 3.000
MGR H243 C24 H242 109.470 3.000
MGR H243 C24 H241 109.470 3.000
MGR H242 C24 H241 109.470 3.000
MGR N3 C17 C16 120.000 3.000
MGR N3 C17 C18 120.000 3.000
MGR C16 C17 C18 120.000 3.000
MGR C17 C16 H161 120.000 3.000
MGR C17 C16 C15 120.000 3.000
MGR H161 C16 C15 120.000 3.000
MGR C16 C15 H151 120.000 3.000
MGR C16 C15 C14 120.000 3.000
MGR H151 C15 C14 120.000 3.000
MGR C17 C18 H181 120.000 3.000
MGR C17 C18 C19 120.000 3.000
MGR H181 C18 C19 120.000 3.000
MGR C18 C19 H191 120.000 3.000
MGR C18 C19 C14 120.000 3.000
MGR H191 C19 C14 120.000 3.000
MGR C19 C14 C1 120.000 3.000
MGR C19 C14 C15 120.000 3.000
MGR C1 C14 C15 120.000 3.000
MGR C14 C1 C8 120.000 3.000
MGR C14 C1 C2 120.000 3.000
MGR C8 C1 C2 120.000 3.000
MGR C1 C8 C13 120.000 3.000
MGR C1 C8 C9 120.000 3.000
MGR C13 C8 C9 120.000 3.000
MGR C8 C13 H131 120.000 3.000
MGR C8 C13 C12 120.000 3.000
MGR H131 C13 C12 120.000 3.000
MGR C13 C12 H121 120.000 3.000
MGR C13 C12 C11 120.000 3.000
MGR H121 C12 C11 120.000 3.000
MGR C12 C11 N2 120.000 3.000
MGR C12 C11 C10 120.000 3.000
MGR N2 C11 C10 120.000 3.000
MGR C11 N2 C23 120.000 3.000
MGR C11 N2 C22 120.000 3.000
MGR C23 N2 C22 120.000 3.000
MGR N2 C23 H233 109.470 3.000
MGR N2 C23 H232 109.470 3.000
MGR N2 C23 H231 109.470 3.000
MGR H233 C23 H232 109.470 3.000
MGR H233 C23 H231 109.470 3.000
MGR H232 C23 H231 109.470 3.000
MGR N2 C22 H223 109.470 3.000
MGR N2 C22 H222 109.470 3.000
MGR N2 C22 H221 109.470 3.000
MGR H223 C22 H222 109.470 3.000
MGR H223 C22 H221 109.470 3.000
MGR H222 C22 H221 109.470 3.000
MGR C11 C10 H101 120.000 3.000
MGR C11 C10 C9 120.000 3.000
MGR H101 C10 C9 120.000 3.000
MGR C10 C9 H91 120.000 3.000
MGR C10 C9 C8 120.000 3.000
MGR H91 C9 C8 120.000 3.000
MGR C1 C2 C7 120.000 3.000
MGR C1 C2 C3 120.000 3.000
MGR C7 C2 C3 120.000 3.000
MGR C2 C7 H71 120.000 3.000
MGR C2 C7 C6 120.000 3.000
MGR H71 C7 C6 120.000 3.000
MGR C7 C6 H61 120.000 3.000
MGR C7 C6 C5 120.000 3.000
MGR H61 C6 C5 120.000 3.000
MGR C6 C5 H51 120.000 3.000
MGR C6 C5 C4 120.000 3.000
MGR H51 C5 C4 120.000 3.000
MGR C5 C4 H41 120.000 3.000
MGR C5 C4 C3 120.000 3.000
MGR H41 C4 C3 120.000 3.000
MGR C4 C3 H31 120.000 3.000
MGR C4 C3 C2 120.000 3.000
MGR 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
MGR var_1 H253 C25 N3 C17 -59.998 20.000 1
MGR var_2 C25 N3 C24 H241 -174.824 20.000 1
MGR CONST_1 C25 N3 C17 C18 -6.081 0.000 0
MGR CONST_2 N3 C17 C16 C15 180.000 0.000 0
MGR CONST_3 C17 C16 C15 C14 0.000 0.000 0
MGR CONST_4 N3 C17 C18 C19 180.000 0.000 0
MGR CONST_5 C17 C18 C19 C14 0.000 0.000 0
MGR CONST_6 C18 C19 C14 C1 180.000 0.000 0
MGR CONST_7 C19 C14 C15 C16 0.000 0.000 0
MGR CONST_8 C19 C14 C1 C2 179.731 0.000 0
MGR var_3 C14 C1 C8 C13 -65.034 20.000 1
MGR CONST_9 C1 C8 C9 C10 180.000 0.000 0
MGR CONST_10 C1 C8 C13 C12 180.000 0.000 0
MGR CONST_11 C8 C13 C12 C11 0.000 0.000 0
MGR CONST_12 C13 C12 C11 C10 0.000 0.000 0
MGR var_4 C12 C11 N2 C22 179.730 20.000 1
MGR var_5 C11 N2 C23 H231 -179.972 20.000 1
MGR var_6 C11 N2 C22 H221 -179.978 20.000 1
MGR CONST_13 C12 C11 C10 C9 0.000 0.000 0
MGR CONST_14 C11 C10 C9 C8 0.000 0.000 0
MGR var_7 C14 C1 C2 C7 -115.270 20.000 1
MGR CONST_15 C1 C2 C3 C4 180.000 0.000 0
MGR CONST_16 C1 C2 C7 C6 180.000 0.000 0
MGR CONST_17 C2 C7 C6 C5 0.000 0.000 0
MGR CONST_18 C7 C6 C5 C4 0.000 0.000 0
MGR CONST_19 C6 C5 C4 C3 0.000 0.000 0
MGR 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
MGR plan-1 C1 0.020
MGR plan-1 C2 0.020
MGR plan-1 C8 0.020
MGR plan-1 C14 0.020
MGR plan-1 C15 0.020
MGR plan-1 C19 0.020
MGR plan-1 C16 0.020
MGR plan-1 C17 0.020
MGR plan-1 C18 0.020
MGR plan-1 H151 0.020
MGR plan-1 H161 0.020
MGR plan-1 N3 0.020
MGR plan-1 H181 0.020
MGR plan-1 H191 0.020
MGR plan-1 C24 0.020
MGR plan-1 C25 0.020
MGR plan-2 C2 0.020
MGR plan-2 C1 0.020
MGR plan-2 C3 0.020
MGR plan-2 C7 0.020
MGR plan-2 C4 0.020
MGR plan-2 C5 0.020
MGR plan-2 C6 0.020
MGR plan-2 H31 0.020
MGR plan-2 H41 0.020
MGR plan-2 H51 0.020
MGR plan-2 H61 0.020
MGR plan-2 H71 0.020
MGR plan-3 C8 0.020
MGR plan-3 C1 0.020
MGR plan-3 C9 0.020
MGR plan-3 C13 0.020
MGR plan-3 C10 0.020
MGR plan-3 C11 0.020
MGR plan-3 C12 0.020
MGR plan-3 H91 0.020
MGR plan-3 H101 0.020
MGR plan-3 N2 0.020
MGR plan-3 H121 0.020
MGR plan-3 H131 0.020
MGR plan-4 N2 0.020
MGR plan-4 C11 0.020
MGR plan-4 C22 0.020
MGR plan-4 C23 0.020
# ------------------------------------------------------
|
