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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
2MQ 2MQ '6-amino-4-(2-aminoethyl)-2-(methylam' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MQ
#
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
2MQ O19 O O 0.000 0.000 0.000 0.000
2MQ C2 C CR6 0.000 -0.879 0.818 0.195
2MQ C1 C CR66 0.000 -2.298 0.435 0.163
2MQ C6 C CR66 0.000 -3.266 1.442 0.405
2MQ N5 N NRD6 0.000 -2.851 2.711 0.645
2MQ C4 C CR6 0.000 -1.581 3.025 0.662
2MQ N20 N NH2 0.000 -1.233 4.329 0.910
2MQ HN2A H H 0.000 -1.948 5.027 1.076
2MQ HN20 H H 0.000 -0.257 4.603 0.930
2MQ N3 N NR16 0.000 -0.585 2.115 0.444
2MQ HN3 H H 0.000 0.408 2.422 0.470
2MQ C7 C CR16 0.000 -2.691 -0.875 -0.081
2MQ H7 H H 0.000 -1.949 -1.644 -0.258
2MQ C8 C CR56 0.000 -4.046 -1.193 -0.096
2MQ N13 N NRD5 0.000 -4.724 -2.355 -0.305
2MQ C12 C CR5 0.000 -6.011 -2.133 -0.214
2MQ N14 N NH1 0.000 -6.990 -3.091 -0.372
2MQ HN14 H H 0.000 -6.734 -4.047 -0.574
2MQ C15 C CH3 0.000 -8.403 -2.721 -0.247
2MQ H15B H H 0.000 -9.011 -3.576 -0.397
2MQ H15A H H 0.000 -8.584 -2.327 0.720
2MQ H15 H H 0.000 -8.645 -1.988 -0.974
2MQ N11 N NR15 0.000 -6.240 -0.814 0.059
2MQ HN11 H H 0.000 -7.169 -0.363 0.183
2MQ C9 C CR56 0.000 -5.008 -0.189 0.140
2MQ C10 C CR6 0.000 -4.619 1.115 0.388
2MQ C16 C CH2 0.000 -5.657 2.179 0.638
2MQ H16 H H 0.000 -5.244 2.940 1.302
2MQ H16A H H 0.000 -6.535 1.727 1.105
2MQ C17 C CH2 0.000 -6.059 2.822 -0.692
2MQ H17 H H 0.000 -6.471 2.059 -1.355
2MQ H17A H H 0.000 -5.180 3.272 -1.158
2MQ N18 N NH2 0.000 -7.071 3.859 -0.448
2MQ HN1A H H 0.000 -7.966 3.823 -0.922
2MQ HN18 H H 0.000 -6.881 4.618 0.196
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
2MQ O19 n/a C2 START
2MQ C2 O19 C1 .
2MQ C1 C2 C7 .
2MQ C6 C1 N5 .
2MQ N5 C6 C4 .
2MQ C4 N5 N3 .
2MQ N20 C4 HN20 .
2MQ HN2A N20 . .
2MQ HN20 N20 . .
2MQ N3 C4 HN3 .
2MQ HN3 N3 . .
2MQ C7 C1 C8 .
2MQ H7 C7 . .
2MQ C8 C7 C9 .
2MQ N13 C8 C12 .
2MQ C12 N13 N11 .
2MQ N14 C12 C15 .
2MQ HN14 N14 . .
2MQ C15 N14 H15 .
2MQ H15B C15 . .
2MQ H15A C15 . .
2MQ H15 C15 . .
2MQ N11 C12 HN11 .
2MQ HN11 N11 . .
2MQ C9 C8 C10 .
2MQ C10 C9 C16 .
2MQ C16 C10 C17 .
2MQ H16 C16 . .
2MQ H16A C16 . .
2MQ C17 C16 N18 .
2MQ H17 C17 . .
2MQ H17A C17 . .
2MQ N18 C17 HN18 .
2MQ HN1A N18 . .
2MQ HN18 N18 . END
2MQ C2 N3 . ADD
2MQ C6 C10 . ADD
2MQ C9 N11 . 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
2MQ C2 O19 double 1.250 0.020
2MQ C2 N3 single 1.337 0.020
2MQ C1 C2 single 1.490 0.020
2MQ N3 C4 single 1.337 0.020
2MQ N20 C4 single 1.355 0.020
2MQ C4 N5 double 1.350 0.020
2MQ N5 C6 single 1.350 0.020
2MQ C6 C10 double 1.490 0.020
2MQ C6 C1 single 1.490 0.020
2MQ C16 C10 single 1.511 0.020
2MQ C10 C9 single 1.490 0.020
2MQ C17 C16 single 1.524 0.020
2MQ N18 C17 single 1.450 0.020
2MQ C9 N11 single 1.340 0.020
2MQ C9 C8 double 1.490 0.020
2MQ N11 C12 single 1.340 0.020
2MQ N14 C12 single 1.350 0.020
2MQ C12 N13 double 1.350 0.020
2MQ C15 N14 single 1.450 0.020
2MQ N13 C8 single 1.350 0.020
2MQ C8 C7 single 1.390 0.020
2MQ C7 C1 double 1.390 0.020
2MQ HN3 N3 single 1.040 0.020
2MQ HN20 N20 single 1.010 0.020
2MQ HN2A N20 single 1.010 0.020
2MQ H16 C16 single 1.092 0.020
2MQ H16A C16 single 1.092 0.020
2MQ H17 C17 single 1.092 0.020
2MQ H17A C17 single 1.092 0.020
2MQ HN18 N18 single 1.010 0.020
2MQ HN1A N18 single 1.010 0.020
2MQ HN11 N11 single 1.040 0.020
2MQ HN14 N14 single 1.010 0.020
2MQ H15 C15 single 1.059 0.020
2MQ H15A C15 single 1.059 0.020
2MQ H15B C15 single 1.059 0.020
2MQ H7 C7 single 1.083 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
2MQ O19 C2 C1 120.000 3.000
2MQ O19 C2 N3 120.000 3.000
2MQ C1 C2 N3 120.000 3.000
2MQ C2 C1 C6 120.000 3.000
2MQ C2 C1 C7 120.000 3.000
2MQ C6 C1 C7 120.000 3.000
2MQ C1 C6 N5 120.000 3.000
2MQ C1 C6 C10 120.000 3.000
2MQ N5 C6 C10 120.000 3.000
2MQ C6 N5 C4 120.000 3.000
2MQ N5 C4 N20 120.000 3.000
2MQ N5 C4 N3 120.000 3.000
2MQ N20 C4 N3 120.000 3.000
2MQ C4 N20 HN2A 120.000 3.000
2MQ C4 N20 HN20 120.000 3.000
2MQ HN2A N20 HN20 120.000 3.000
2MQ C4 N3 HN3 120.000 3.000
2MQ C4 N3 C2 120.000 3.000
2MQ HN3 N3 C2 120.000 3.000
2MQ C1 C7 H7 120.000 3.000
2MQ C1 C7 C8 120.000 3.000
2MQ H7 C7 C8 120.000 3.000
2MQ C7 C8 N13 132.000 3.000
2MQ C7 C8 C9 120.000 3.000
2MQ N13 C8 C9 108.000 3.000
2MQ C8 N13 C12 108.000 3.000
2MQ N13 C12 N14 108.000 3.000
2MQ N13 C12 N11 108.000 3.000
2MQ N14 C12 N11 108.000 3.000
2MQ C12 N14 HN14 120.000 3.000
2MQ C12 N14 C15 120.000 3.000
2MQ HN14 N14 C15 118.500 3.000
2MQ N14 C15 H15B 109.470 3.000
2MQ N14 C15 H15A 109.470 3.000
2MQ N14 C15 H15 109.470 3.000
2MQ H15B C15 H15A 109.470 3.000
2MQ H15B C15 H15 109.470 3.000
2MQ H15A C15 H15 109.470 3.000
2MQ C12 N11 HN11 126.000 3.000
2MQ C12 N11 C9 108.000 3.000
2MQ HN11 N11 C9 126.000 3.000
2MQ C8 C9 C10 120.000 3.000
2MQ C8 C9 N11 108.000 3.000
2MQ C10 C9 N11 132.000 3.000
2MQ C9 C10 C16 120.000 3.000
2MQ C9 C10 C6 120.000 3.000
2MQ C16 C10 C6 120.000 3.000
2MQ C10 C16 H16 109.470 3.000
2MQ C10 C16 H16A 109.470 3.000
2MQ C10 C16 C17 109.470 3.000
2MQ H16 C16 H16A 107.900 3.000
2MQ H16 C16 C17 109.470 3.000
2MQ H16A C16 C17 109.470 3.000
2MQ C16 C17 H17 109.470 3.000
2MQ C16 C17 H17A 109.470 3.000
2MQ C16 C17 N18 109.470 3.000
2MQ H17 C17 H17A 107.900 3.000
2MQ H17 C17 N18 109.470 3.000
2MQ H17A C17 N18 109.470 3.000
2MQ C17 N18 HN1A 120.000 3.000
2MQ C17 N18 HN18 120.000 3.000
2MQ HN1A N18 HN18 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
2MQ CONST_1 O19 C2 N3 C4 180.000 0.000 0
2MQ CONST_2 O19 C2 C1 C7 0.000 0.000 0
2MQ CONST_3 C2 C1 C6 N5 0.000 0.000 0
2MQ CONST_4 C1 C6 C10 C9 0.000 0.000 0
2MQ CONST_5 C1 C6 N5 C4 0.000 0.000 0
2MQ CONST_6 C6 N5 C4 N3 0.000 0.000 0
2MQ CONST_7 N5 C4 N20 HN20 179.967 0.000 0
2MQ CONST_8 N5 C4 N3 C2 0.000 0.000 0
2MQ CONST_9 C2 C1 C7 C8 180.000 0.000 0
2MQ CONST_10 C1 C7 C8 C9 0.000 0.000 0
2MQ CONST_11 C7 C8 N13 C12 180.000 0.000 0
2MQ CONST_12 C8 N13 C12 N11 0.000 0.000 0
2MQ var_1 N13 C12 N14 C15 -179.999 20.000 1
2MQ var_2 C12 N14 C15 H15 60.067 20.000 1
2MQ CONST_13 N13 C12 N11 C9 0.000 0.000 0
2MQ CONST_14 C7 C8 C9 C10 0.000 0.000 0
2MQ CONST_15 C8 C9 N11 C12 0.000 0.000 0
2MQ CONST_16 C8 C9 C10 C16 180.000 0.000 0
2MQ var_3 C9 C10 C16 C17 -89.983 20.000 2
2MQ var_4 C10 C16 C17 N18 179.990 20.000 3
2MQ var_5 C16 C17 N18 HN18 56.026 20.000 1
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
2MQ plan-1 C2 0.020
2MQ plan-1 O19 0.020
2MQ plan-1 N3 0.020
2MQ plan-1 C1 0.020
2MQ plan-1 C4 0.020
2MQ plan-1 N5 0.020
2MQ plan-1 HN3 0.020
2MQ plan-1 N20 0.020
2MQ plan-1 C6 0.020
2MQ plan-1 C10 0.020
2MQ plan-1 C7 0.020
2MQ plan-1 C16 0.020
2MQ plan-1 C9 0.020
2MQ plan-1 N11 0.020
2MQ plan-1 C8 0.020
2MQ plan-1 C12 0.020
2MQ plan-1 N13 0.020
2MQ plan-1 HN11 0.020
2MQ plan-1 N14 0.020
2MQ plan-1 H7 0.020
2MQ plan-1 HN2A 0.020
2MQ plan-1 HN20 0.020
2MQ plan-1 HN14 0.020
2MQ plan-2 N20 0.020
2MQ plan-2 C4 0.020
2MQ plan-2 HN20 0.020
2MQ plan-2 HN2A 0.020
2MQ plan-3 N18 0.020
2MQ plan-3 C17 0.020
2MQ plan-3 HN18 0.020
2MQ plan-3 HN1A 0.020
2MQ plan-4 N14 0.020
2MQ plan-4 C12 0.020
2MQ plan-4 C15 0.020
2MQ plan-4 HN14 0.020
# ------------------------------------------------------
|
