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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
N22 N22 '5-[3-(2,5-dimethoxyphenyl)prop-1-yn-' non-polymer 43 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N22
#
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
N22 N7 N NH2 0.000 0.000 0.000 0.000
N22 HN7 H H 0.000 1.012 0.000 0.081
N22 HN7A H H 0.000 -0.560 -0.139 0.835
N22 C1 C CR6 0.000 -0.606 0.187 -1.229
N22 N2 N NRD6 0.000 0.125 0.370 -2.321
N22 C3 C CR6 0.000 -0.451 0.551 -3.501
N22 N8 N NH2 0.000 0.345 0.738 -4.615
N22 HN8A H H 0.000 1.357 0.737 -4.531
N22 HN8 H H 0.000 -0.072 0.878 -5.530
N22 N4 N NRD6 0.000 -1.769 0.557 -3.644
N22 C6 C CR6 0.000 -2.011 0.194 -1.342
N22 C5 C CR6 0.000 -2.570 0.382 -2.606
N22 C7 C CH2 0.000 -4.066 0.393 -2.786
N22 H7 H H 0.000 -4.327 1.045 -3.622
N22 H7A H H 0.000 -4.539 0.765 -1.874
N22 C8 C CH3 0.000 -4.556 -1.028 -3.073
N22 H8B H H 0.000 -4.098 -1.392 -3.958
N22 H8A H H 0.000 -4.304 -1.664 -2.262
N22 H8 H H 0.000 -5.609 -1.025 -3.200
N22 C9 C CSP 0.000 -2.842 0.007 -0.190
N22 C10 C CSP 0.000 -3.525 -0.145 0.753
N22 C11 C CH2 0.000 -4.381 -0.336 1.935
N22 H11 H H 0.000 -3.967 0.222 2.777
N22 H11A H H 0.000 -4.422 -1.397 2.187
N22 C13 C CR6 0.000 -5.771 0.164 1.633
N22 C14 C CR6 0.000 -6.683 -0.665 0.997
N22 O10 O O2 0.000 -6.324 -1.928 0.646
N22 C2 C CH3 0.000 -7.313 -2.726 -0.007
N22 H2B H H 0.000 -7.610 -2.254 -0.907
N22 H2A H H 0.000 -6.909 -3.680 -0.226
N22 H2 H H 0.000 -8.153 -2.836 0.628
N22 C15 C CR16 0.000 -7.963 -0.206 0.725
N22 H15 H H 0.000 -8.679 -0.856 0.236
N22 C16 C CR16 0.000 -8.327 1.079 1.077
N22 H16 H H 0.000 -9.325 1.438 0.860
N22 C17 C CR6 0.000 -7.413 1.909 1.709
N22 C18 C CR16 0.000 -6.133 1.449 1.986
N22 H18 H H 0.000 -5.420 2.097 2.480
N22 O2 O O2 0.000 -7.771 3.175 2.057
N22 C4 C CH3 0.000 -9.103 3.581 1.740
N22 H4B H H 0.000 -9.252 3.521 0.694
N22 H4A H H 0.000 -9.793 2.946 2.232
N22 H4 H H 0.000 -9.253 4.580 2.061
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
N22 N7 n/a C1 START
N22 HN7 N7 . .
N22 HN7A N7 . .
N22 C1 N7 C6 .
N22 N2 C1 C3 .
N22 C3 N2 N4 .
N22 N8 C3 HN8 .
N22 HN8A N8 . .
N22 HN8 N8 . .
N22 N4 C3 . .
N22 C6 C1 C9 .
N22 C5 C6 C7 .
N22 C7 C5 C8 .
N22 H7 C7 . .
N22 H7A C7 . .
N22 C8 C7 H8 .
N22 H8B C8 . .
N22 H8A C8 . .
N22 H8 C8 . .
N22 C9 C6 C10 .
N22 C10 C9 C11 .
N22 C11 C10 C13 .
N22 H11 C11 . .
N22 H11A C11 . .
N22 C13 C11 C14 .
N22 C14 C13 C15 .
N22 O10 C14 C2 .
N22 C2 O10 H2 .
N22 H2B C2 . .
N22 H2A C2 . .
N22 H2 C2 . .
N22 C15 C14 C16 .
N22 H15 C15 . .
N22 C16 C15 C17 .
N22 H16 C16 . .
N22 C17 C16 O2 .
N22 C18 C17 H18 .
N22 H18 C18 . .
N22 O2 C17 C4 .
N22 C4 O2 H4 .
N22 H4B C4 . .
N22 H4A C4 . .
N22 H4 C4 . END
N22 C5 N4 . ADD
N22 C13 C18 . 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
N22 C8 C7 single 1.513 0.020
N22 C7 C5 single 1.511 0.020
N22 C5 N4 double 1.350 0.020
N22 C5 C6 single 1.487 0.020
N22 N4 C3 single 1.350 0.020
N22 N8 C3 single 1.355 0.020
N22 C3 N2 double 1.350 0.020
N22 N2 C1 single 1.350 0.020
N22 C1 N7 single 1.355 0.020
N22 C6 C1 double 1.487 0.020
N22 C9 C6 single 1.285 0.020
N22 C10 C9 triple 1.180 0.020
N22 C11 C10 single 1.470 0.020
N22 C13 C11 single 1.511 0.020
N22 C13 C18 double 1.390 0.020
N22 C14 C13 single 1.487 0.020
N22 C18 C17 single 1.390 0.020
N22 O2 C17 single 1.370 0.020
N22 C17 C16 double 1.390 0.020
N22 C4 O2 single 1.426 0.020
N22 C16 C15 single 1.390 0.020
N22 C15 C14 double 1.390 0.020
N22 O10 C14 single 1.370 0.020
N22 C2 O10 single 1.426 0.020
N22 H8 C8 single 1.059 0.020
N22 H8A C8 single 1.059 0.020
N22 H8B C8 single 1.059 0.020
N22 H7 C7 single 1.092 0.020
N22 H7A C7 single 1.092 0.020
N22 HN8 N8 single 1.010 0.020
N22 HN8A N8 single 1.010 0.020
N22 HN7 N7 single 1.010 0.020
N22 HN7A N7 single 1.010 0.020
N22 H11 C11 single 1.092 0.020
N22 H11A C11 single 1.092 0.020
N22 H18 C18 single 1.083 0.020
N22 H4 C4 single 1.059 0.020
N22 H4A C4 single 1.059 0.020
N22 H4B C4 single 1.059 0.020
N22 H16 C16 single 1.083 0.020
N22 H15 C15 single 1.083 0.020
N22 H2 C2 single 1.059 0.020
N22 H2A C2 single 1.059 0.020
N22 H2B C2 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
N22 HN7 N7 HN7A 120.000 3.000
N22 HN7 N7 C1 120.000 3.000
N22 HN7A N7 C1 120.000 3.000
N22 N7 C1 N2 120.000 3.000
N22 N7 C1 C6 120.000 3.000
N22 N2 C1 C6 120.000 3.000
N22 C1 N2 C3 120.000 3.000
N22 N2 C3 N8 120.000 3.000
N22 N2 C3 N4 120.000 3.000
N22 N8 C3 N4 120.000 3.000
N22 C3 N8 HN8A 120.000 3.000
N22 C3 N8 HN8 120.000 3.000
N22 HN8A N8 HN8 120.000 3.000
N22 C3 N4 C5 120.000 3.000
N22 C1 C6 C5 120.000 3.000
N22 C1 C6 C9 120.000 3.000
N22 C5 C6 C9 120.000 3.000
N22 C6 C5 C7 120.000 3.000
N22 C6 C5 N4 120.000 3.000
N22 C7 C5 N4 120.000 3.000
N22 C5 C7 H7 109.470 3.000
N22 C5 C7 H7A 109.470 3.000
N22 C5 C7 C8 109.500 3.000
N22 H7 C7 H7A 107.900 3.000
N22 H7 C7 C8 109.470 3.000
N22 H7A C7 C8 109.470 3.000
N22 C7 C8 H8B 109.470 3.000
N22 C7 C8 H8A 109.470 3.000
N22 C7 C8 H8 109.470 3.000
N22 H8B C8 H8A 109.470 3.000
N22 H8B C8 H8 109.470 3.000
N22 H8A C8 H8 109.470 3.000
N22 C6 C9 C10 180.000 3.000
N22 C9 C10 C11 180.000 3.000
N22 C10 C11 H11 109.500 3.000
N22 C10 C11 H11A 109.500 3.000
N22 C10 C11 C13 109.500 3.000
N22 H11 C11 H11A 107.900 3.000
N22 H11 C11 C13 109.470 3.000
N22 H11A C11 C13 109.470 3.000
N22 C11 C13 C14 120.000 3.000
N22 C11 C13 C18 120.000 3.000
N22 C14 C13 C18 120.000 3.000
N22 C13 C14 O10 120.000 3.000
N22 C13 C14 C15 120.000 3.000
N22 O10 C14 C15 120.000 3.000
N22 C14 O10 C2 120.000 3.000
N22 O10 C2 H2B 109.470 3.000
N22 O10 C2 H2A 109.470 3.000
N22 O10 C2 H2 109.470 3.000
N22 H2B C2 H2A 109.470 3.000
N22 H2B C2 H2 109.470 3.000
N22 H2A C2 H2 109.470 3.000
N22 C14 C15 H15 120.000 3.000
N22 C14 C15 C16 120.000 3.000
N22 H15 C15 C16 120.000 3.000
N22 C15 C16 H16 120.000 3.000
N22 C15 C16 C17 120.000 3.000
N22 H16 C16 C17 120.000 3.000
N22 C16 C17 C18 120.000 3.000
N22 C16 C17 O2 120.000 3.000
N22 C18 C17 O2 120.000 3.000
N22 C17 C18 H18 120.000 3.000
N22 C17 C18 C13 120.000 3.000
N22 H18 C18 C13 120.000 3.000
N22 C17 O2 C4 120.000 3.000
N22 O2 C4 H4B 109.470 3.000
N22 O2 C4 H4A 109.470 3.000
N22 O2 C4 H4 109.470 3.000
N22 H4B C4 H4A 109.470 3.000
N22 H4B C4 H4 109.470 3.000
N22 H4A C4 H4 109.470 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
N22 CONST_1 HN7A N7 C1 C6 0.303 0.000 0
N22 CONST_2 N7 C1 N2 C3 180.000 0.000 0
N22 CONST_3 C1 N2 C3 N4 0.000 0.000 0
N22 CONST_4 N2 C3 N8 HN8 -179.995 0.000 0
N22 CONST_5 N2 C3 N4 C5 0.000 0.000 0
N22 CONST_6 N7 C1 C6 C9 0.000 0.000 0
N22 CONST_7 C1 C6 C5 C7 180.000 0.000 0
N22 CONST_8 C6 C5 N4 C3 0.000 0.000 0
N22 var_1 C6 C5 C7 C8 -90.324 20.000 2
N22 var_2 C5 C7 C8 H8 179.978 20.000 3
N22 var_3 C1 C6 C9 C10 148.686 20.000 1
N22 var_4 C6 C9 C10 C11 12.288 20.000 1
N22 var_5 C9 C10 C11 C13 0.266 20.000 1
N22 var_6 C10 C11 C13 C14 84.768 20.000 2
N22 CONST_9 C11 C13 C18 C17 180.000 0.000 0
N22 CONST_10 C11 C13 C14 C15 180.000 0.000 0
N22 var_7 C13 C14 O10 C2 -179.969 20.000 1
N22 var_8 C14 O10 C2 H2 -60.015 20.000 1
N22 CONST_11 C13 C14 C15 C16 0.000 0.000 0
N22 CONST_12 C14 C15 C16 C17 0.000 0.000 0
N22 CONST_13 C15 C16 C17 O2 180.000 0.000 0
N22 CONST_14 C16 C17 C18 C13 0.000 0.000 0
N22 var_9 C16 C17 O2 C4 0.013 20.000 1
N22 var_10 C17 O2 C4 H4 179.990 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
N22 plan-1 C5 0.020
N22 plan-1 C7 0.020
N22 plan-1 N4 0.020
N22 plan-1 C6 0.020
N22 plan-1 C3 0.020
N22 plan-1 N2 0.020
N22 plan-1 C1 0.020
N22 plan-1 N8 0.020
N22 plan-1 N7 0.020
N22 plan-1 C9 0.020
N22 plan-1 HN8A 0.020
N22 plan-1 HN8 0.020
N22 plan-1 HN7 0.020
N22 plan-1 HN7A 0.020
N22 plan-2 N8 0.020
N22 plan-2 C3 0.020
N22 plan-2 HN8 0.020
N22 plan-2 HN8A 0.020
N22 plan-3 N7 0.020
N22 plan-3 C1 0.020
N22 plan-3 HN7 0.020
N22 plan-3 HN7A 0.020
N22 plan-4 C13 0.020
N22 plan-4 C11 0.020
N22 plan-4 C18 0.020
N22 plan-4 C14 0.020
N22 plan-4 C17 0.020
N22 plan-4 C16 0.020
N22 plan-4 C15 0.020
N22 plan-4 H18 0.020
N22 plan-4 O2 0.020
N22 plan-4 H16 0.020
N22 plan-4 H15 0.020
N22 plan-4 O10 0.020
# ------------------------------------------------------
|
