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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
HM2 HM2 '5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HM2
#
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
HM2 CL1 CL CL 0.000 0.000 0.000 0.000
HM2 C9 C CR6 0.000 -1.276 1.178 0.001
HM2 C8 C CR6 0.000 -0.990 2.530 0.010
HM2 C18 C CH3 0.000 0.440 3.007 0.013
HM2 H183 H H 0.000 1.049 2.299 -0.487
HM2 H182 H H 0.000 0.502 3.940 -0.484
HM2 H181 H H 0.000 0.774 3.116 1.012
HM2 N3 N NRD6 0.000 -1.986 3.403 0.009
HM2 C6 C CR6 0.000 -3.247 2.997 0.007
HM2 C5 C CR6 0.000 -4.332 4.009 0.007
HM2 C4 C CR16 0.000 -4.013 5.365 0.010
HM2 H4 H H 0.000 -2.978 5.685 0.011
HM2 C3 C CR16 0.000 -5.035 6.298 0.010
HM2 H3 H H 0.000 -4.817 7.358 0.013
HM2 C2 C CR16 0.000 -6.346 5.843 0.007
HM2 H2 H H 0.000 -7.169 6.546 0.007
HM2 C1 C CR16 0.000 -6.591 4.481 0.005
HM2 H1 H H 0.000 -7.613 4.122 0.009
HM2 N1 N NRD6 0.000 -5.599 3.616 -0.001
HM2 C7 C CR6 0.000 -2.617 0.780 0.005
HM2 N2 N NRD6 0.000 -3.564 1.709 0.004
HM2 N4 N NH1 0.000 -2.951 -0.566 0.002
HM2 HN4 H H 0.000 -2.224 -1.267 0.000
HM2 C10 C CH2 0.000 -4.360 -0.970 0.000
HM2 H101 H H 0.000 -4.851 -0.573 -0.891
HM2 H102 H H 0.000 -4.852 -0.576 0.891
HM2 C11 C CH2 0.000 -4.452 -2.497 -0.003
HM2 H111 H H 0.000 -3.959 -2.892 0.888
HM2 H112 H H 0.000 -3.958 -2.890 -0.894
HM2 C12 C CR6 0.000 -5.900 -2.913 -0.005
HM2 C17 C CR16 0.000 -6.565 -3.111 1.191
HM2 H17 H H 0.000 -6.043 -2.971 2.130
HM2 C16 C CR16 0.000 -7.894 -3.489 1.189
HM2 H16 H H 0.000 -8.416 -3.637 2.126
HM2 C15 C CR16 0.000 -8.557 -3.677 -0.009
HM2 H15 H H 0.000 -9.598 -3.975 -0.011
HM2 C14 C CR16 0.000 -7.891 -3.484 -1.205
HM2 H14 H H 0.000 -8.411 -3.633 -2.144
HM2 C13 C CR16 0.000 -6.563 -3.102 -1.204
HM2 H13 H H 0.000 -6.041 -2.950 -2.140
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
HM2 CL1 n/a C9 START
HM2 C9 CL1 C7 .
HM2 C8 C9 N3 .
HM2 C18 C8 H181 .
HM2 H183 C18 . .
HM2 H182 C18 . .
HM2 H181 C18 . .
HM2 N3 C8 C6 .
HM2 C6 N3 C5 .
HM2 C5 C6 N1 .
HM2 C4 C5 C3 .
HM2 H4 C4 . .
HM2 C3 C4 C2 .
HM2 H3 C3 . .
HM2 C2 C3 C1 .
HM2 H2 C2 . .
HM2 C1 C2 H1 .
HM2 H1 C1 . .
HM2 N1 C5 . .
HM2 C7 C9 N4 .
HM2 N2 C7 . .
HM2 N4 C7 C10 .
HM2 HN4 N4 . .
HM2 C10 N4 C11 .
HM2 H101 C10 . .
HM2 H102 C10 . .
HM2 C11 C10 C12 .
HM2 H111 C11 . .
HM2 H112 C11 . .
HM2 C12 C11 C17 .
HM2 C17 C12 C16 .
HM2 H17 C17 . .
HM2 C16 C17 C15 .
HM2 H16 C16 . .
HM2 C15 C16 C14 .
HM2 H15 C15 . .
HM2 C14 C15 C13 .
HM2 H14 C14 . .
HM2 C13 C14 H13 .
HM2 H13 C13 . END
HM2 N1 C1 . ADD
HM2 N2 C6 . ADD
HM2 C12 C13 . 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
HM2 N1 C1 single 1.337 0.020
HM2 N1 C5 double 1.350 0.020
HM2 N2 C6 single 1.350 0.020
HM2 N2 C7 double 1.350 0.020
HM2 C6 N3 double 1.350 0.020
HM2 N3 C8 single 1.350 0.020
HM2 N4 C7 single 1.350 0.020
HM2 C10 N4 single 1.450 0.020
HM2 HN4 N4 single 1.010 0.020
HM2 C1 C2 double 1.390 0.020
HM2 H1 C1 single 1.083 0.020
HM2 C2 C3 single 1.390 0.020
HM2 H2 C2 single 1.083 0.020
HM2 C3 C4 double 1.390 0.020
HM2 H3 C3 single 1.083 0.020
HM2 C4 C5 single 1.390 0.020
HM2 H4 C4 single 1.083 0.020
HM2 C5 C6 single 1.487 0.020
HM2 C7 C9 single 1.487 0.020
HM2 C8 C9 double 1.487 0.020
HM2 C18 C8 single 1.506 0.020
HM2 C9 CL1 single 1.795 0.020
HM2 C11 C10 single 1.524 0.020
HM2 H101 C10 single 1.092 0.020
HM2 H102 C10 single 1.092 0.020
HM2 C12 C11 single 1.511 0.020
HM2 H111 C11 single 1.092 0.020
HM2 H112 C11 single 1.092 0.020
HM2 C12 C13 single 1.390 0.020
HM2 C17 C12 double 1.390 0.020
HM2 C13 C14 double 1.390 0.020
HM2 H13 C13 single 1.083 0.020
HM2 C14 C15 single 1.390 0.020
HM2 H14 C14 single 1.083 0.020
HM2 C15 C16 double 1.390 0.020
HM2 H15 C15 single 1.083 0.020
HM2 C16 C17 single 1.390 0.020
HM2 H16 C16 single 1.083 0.020
HM2 H17 C17 single 1.083 0.020
HM2 H181 C18 single 1.059 0.020
HM2 H182 C18 single 1.059 0.020
HM2 H183 C18 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
HM2 CL1 C9 C8 120.000 3.000
HM2 CL1 C9 C7 120.000 3.000
HM2 C8 C9 C7 120.000 3.000
HM2 C9 C8 C18 120.000 3.000
HM2 C9 C8 N3 120.000 3.000
HM2 C18 C8 N3 120.000 3.000
HM2 C8 C18 H183 109.470 3.000
HM2 C8 C18 H182 109.470 3.000
HM2 C8 C18 H181 109.470 3.000
HM2 H183 C18 H182 109.470 3.000
HM2 H183 C18 H181 109.470 3.000
HM2 H182 C18 H181 109.470 3.000
HM2 C8 N3 C6 120.000 3.000
HM2 N3 C6 C5 120.000 3.000
HM2 N3 C6 N2 120.000 3.000
HM2 C5 C6 N2 120.000 3.000
HM2 C6 C5 C4 120.000 3.000
HM2 C6 C5 N1 120.000 3.000
HM2 C4 C5 N1 120.000 3.000
HM2 C5 C4 H4 120.000 3.000
HM2 C5 C4 C3 120.000 3.000
HM2 H4 C4 C3 120.000 3.000
HM2 C4 C3 H3 120.000 3.000
HM2 C4 C3 C2 120.000 3.000
HM2 H3 C3 C2 120.000 3.000
HM2 C3 C2 H2 120.000 3.000
HM2 C3 C2 C1 120.000 3.000
HM2 H2 C2 C1 120.000 3.000
HM2 C2 C1 H1 120.000 3.000
HM2 C2 C1 N1 120.000 3.000
HM2 H1 C1 N1 120.000 3.000
HM2 C5 N1 C1 120.000 3.000
HM2 C9 C7 N2 120.000 3.000
HM2 C9 C7 N4 120.000 3.000
HM2 N2 C7 N4 120.000 3.000
HM2 C7 N2 C6 120.000 3.000
HM2 C7 N4 HN4 120.000 3.000
HM2 C7 N4 C10 120.000 3.000
HM2 HN4 N4 C10 118.500 3.000
HM2 N4 C10 H101 109.470 3.000
HM2 N4 C10 H102 109.470 3.000
HM2 N4 C10 C11 112.000 3.000
HM2 H101 C10 H102 107.900 3.000
HM2 H101 C10 C11 109.470 3.000
HM2 H102 C10 C11 109.470 3.000
HM2 C10 C11 H111 109.470 3.000
HM2 C10 C11 H112 109.470 3.000
HM2 C10 C11 C12 109.470 3.000
HM2 H111 C11 H112 107.900 3.000
HM2 H111 C11 C12 109.470 3.000
HM2 H112 C11 C12 109.470 3.000
HM2 C11 C12 C17 120.000 3.000
HM2 C11 C12 C13 120.000 3.000
HM2 C17 C12 C13 120.000 3.000
HM2 C12 C17 H17 120.000 3.000
HM2 C12 C17 C16 120.000 3.000
HM2 H17 C17 C16 120.000 3.000
HM2 C17 C16 H16 120.000 3.000
HM2 C17 C16 C15 120.000 3.000
HM2 H16 C16 C15 120.000 3.000
HM2 C16 C15 H15 120.000 3.000
HM2 C16 C15 C14 120.000 3.000
HM2 H15 C15 C14 120.000 3.000
HM2 C15 C14 H14 120.000 3.000
HM2 C15 C14 C13 120.000 3.000
HM2 H14 C14 C13 120.000 3.000
HM2 C14 C13 H13 120.000 3.000
HM2 C14 C13 C12 120.000 3.000
HM2 H13 C13 C12 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
HM2 CONST_1 CL1 C9 C8 N3 180.000 0.000 0
HM2 var_1 C9 C8 C18 H181 -90.273 20.000 1
HM2 CONST_2 C9 C8 N3 C6 0.000 0.000 0
HM2 CONST_3 C8 N3 C6 C5 180.000 0.000 0
HM2 CONST_4 N3 C6 C5 N1 180.000 0.000 0
HM2 CONST_5 C6 C5 C4 C3 180.000 0.000 0
HM2 CONST_6 C5 C4 C3 C2 0.000 0.000 0
HM2 CONST_7 C4 C3 C2 C1 0.000 0.000 0
HM2 CONST_8 C3 C2 C1 N1 0.000 0.000 0
HM2 CONST_9 C6 C5 N1 C1 180.000 0.000 0
HM2 CONST_10 C5 N1 C1 C2 0.000 0.000 0
HM2 CONST_11 CL1 C9 C7 N4 0.000 0.000 0
HM2 CONST_12 C9 C7 N2 C6 0.000 0.000 0
HM2 CONST_13 C7 N2 C6 N3 0.000 0.000 0
HM2 var_2 C9 C7 N4 C10 -179.714 20.000 1
HM2 var_3 C7 N4 C10 C11 -179.952 20.000 3
HM2 var_4 N4 C10 C11 C12 180.000 20.000 3
HM2 var_5 C10 C11 C12 C17 -90.274 20.000 2
HM2 CONST_14 C11 C12 C13 C14 180.000 0.000 0
HM2 CONST_15 C11 C12 C17 C16 180.000 0.000 0
HM2 CONST_16 C12 C17 C16 C15 0.000 0.000 0
HM2 CONST_17 C17 C16 C15 C14 0.000 0.000 0
HM2 CONST_18 C16 C15 C14 C13 0.000 0.000 0
HM2 CONST_19 C15 C14 C13 C12 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
HM2 plan-1 N1 0.020
HM2 plan-1 C1 0.020
HM2 plan-1 C5 0.020
HM2 plan-1 C2 0.020
HM2 plan-1 C3 0.020
HM2 plan-1 C4 0.020
HM2 plan-1 H1 0.020
HM2 plan-1 H2 0.020
HM2 plan-1 H3 0.020
HM2 plan-1 H4 0.020
HM2 plan-1 C6 0.020
HM2 plan-2 N2 0.020
HM2 plan-2 C6 0.020
HM2 plan-2 C7 0.020
HM2 plan-2 N3 0.020
HM2 plan-2 C8 0.020
HM2 plan-2 C9 0.020
HM2 plan-2 C5 0.020
HM2 plan-2 N4 0.020
HM2 plan-2 C18 0.020
HM2 plan-2 CL1 0.020
HM2 plan-2 HN4 0.020
HM2 plan-3 N4 0.020
HM2 plan-3 C7 0.020
HM2 plan-3 C10 0.020
HM2 plan-3 HN4 0.020
HM2 plan-4 C12 0.020
HM2 plan-4 C11 0.020
HM2 plan-4 C13 0.020
HM2 plan-4 C17 0.020
HM2 plan-4 C14 0.020
HM2 plan-4 C15 0.020
HM2 plan-4 C16 0.020
HM2 plan-4 H13 0.020
HM2 plan-4 H14 0.020
HM2 plan-4 H15 0.020
HM2 plan-4 H16 0.020
HM2 plan-4 H17 0.020
# ------------------------------------------------------
|
