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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
2PM 2PM 'N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMET' non-polymer 40 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PM
#
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
2PM C17 C CH3 0.000 0.000 0.000 0.000
2PM H171 H H 0.000 0.535 -0.709 0.577
2PM H172 H H 0.000 -0.085 -0.348 -0.997
2PM H173 H H 0.000 0.517 0.924 0.008
2PM N1 N NT 0.000 -1.341 0.184 0.571
2PM C16 C CH3 0.000 -1.153 0.519 1.989
2PM H163 H H 0.000 -0.643 -0.272 2.474
2PM H162 H H 0.000 -0.584 1.409 2.069
2PM H161 H H 0.000 -2.098 0.662 2.446
2PM C15 C CH2 0.000 -2.001 -1.128 0.531
2PM H151 H H 0.000 -1.528 -1.794 1.256
2PM H152 H H 0.000 -1.904 -1.553 -0.470
2PM C14 C CH2 0.000 -3.483 -0.964 0.878
2PM H141 H H 0.000 -3.577 -0.458 1.841
2PM H142 H H 0.000 -3.953 -1.948 0.937
2PM O1 O O2 0.000 -4.125 -0.187 -0.134
2PM C7 C CH1 0.000 -5.498 -0.070 0.244
2PM H7 H H 0.000 -5.579 -0.096 1.339
2PM C5 C CR6 0.000 -6.052 1.234 -0.270
2PM C4 C CR16 0.000 -5.696 1.688 -1.527
2PM H4 H H 0.000 -5.017 1.108 -2.140
2PM C3 C CR16 0.000 -6.208 2.881 -2.001
2PM H3 H H 0.000 -5.935 3.234 -2.988
2PM C2 C CR16 0.000 -7.067 3.626 -1.215
2PM H2 H H 0.000 -7.465 4.562 -1.584
2PM C6 C CR16 0.000 -6.911 1.978 0.515
2PM H6 H H 0.000 -7.187 1.624 1.501
2PM C1 C CR16 0.000 -7.419 3.174 0.043
2PM H1 H H 0.000 -8.093 3.757 0.659
2PM C8 C CR6 0.000 -6.280 -1.215 -0.344
2PM C13 C CR16 0.000 -5.947 -1.712 -1.590
2PM H13 H H 0.000 -5.125 -1.276 -2.145
2PM C12 C CR16 0.000 -6.662 -2.766 -2.128
2PM H12 H H 0.000 -6.396 -3.159 -3.102
2PM C11 C CR16 0.000 -7.715 -3.317 -1.424
2PM H11 H H 0.000 -8.277 -4.141 -1.847
2PM C10 C CR16 0.000 -8.053 -2.817 -0.180
2PM H10 H H 0.000 -8.878 -3.249 0.371
2PM C9 C CR16 0.000 -7.335 -1.766 0.359
2PM H9 H H 0.000 -7.599 -1.373 1.334
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
2PM C17 n/a N1 START
2PM H171 C17 . .
2PM H172 C17 . .
2PM H173 C17 . .
2PM N1 C17 C15 .
2PM C16 N1 H161 .
2PM H163 C16 . .
2PM H162 C16 . .
2PM H161 C16 . .
2PM C15 N1 C14 .
2PM H151 C15 . .
2PM H152 C15 . .
2PM C14 C15 O1 .
2PM H141 C14 . .
2PM H142 C14 . .
2PM O1 C14 C7 .
2PM C7 O1 C8 .
2PM H7 C7 . .
2PM C5 C7 C6 .
2PM C4 C5 C3 .
2PM H4 C4 . .
2PM C3 C4 C2 .
2PM H3 C3 . .
2PM C2 C3 H2 .
2PM H2 C2 . .
2PM C6 C5 C1 .
2PM H6 C6 . .
2PM C1 C6 H1 .
2PM H1 C1 . .
2PM C8 C7 C13 .
2PM C13 C8 C12 .
2PM H13 C13 . .
2PM C12 C13 C11 .
2PM H12 C12 . .
2PM C11 C12 C10 .
2PM H11 C11 . .
2PM C10 C11 C9 .
2PM H10 C10 . .
2PM C9 C10 H9 .
2PM H9 C9 . END
2PM C1 C2 . ADD
2PM C8 C9 . 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
2PM C1 C2 double 1.390 0.020
2PM C1 C6 single 1.390 0.020
2PM H1 C1 single 1.083 0.020
2PM C2 C3 single 1.390 0.020
2PM H2 C2 single 1.083 0.020
2PM C3 C4 double 1.390 0.020
2PM H3 C3 single 1.083 0.020
2PM C4 C5 single 1.390 0.020
2PM H4 C4 single 1.083 0.020
2PM C6 C5 double 1.390 0.020
2PM C5 C7 single 1.480 0.020
2PM H6 C6 single 1.083 0.020
2PM C8 C7 single 1.480 0.020
2PM C7 O1 single 1.426 0.020
2PM H7 C7 single 1.099 0.020
2PM C8 C9 double 1.390 0.020
2PM C13 C8 single 1.390 0.020
2PM C9 C10 single 1.390 0.020
2PM H9 C9 single 1.083 0.020
2PM C10 C11 double 1.390 0.020
2PM H10 C10 single 1.083 0.020
2PM C11 C12 single 1.390 0.020
2PM H11 C11 single 1.083 0.020
2PM C12 C13 double 1.390 0.020
2PM H12 C12 single 1.083 0.020
2PM H13 C13 single 1.083 0.020
2PM O1 C14 single 1.426 0.020
2PM C14 C15 single 1.524 0.020
2PM H141 C14 single 1.092 0.020
2PM H142 C14 single 1.092 0.020
2PM C15 N1 single 1.469 0.020
2PM H151 C15 single 1.092 0.020
2PM H152 C15 single 1.092 0.020
2PM C16 N1 single 1.469 0.020
2PM N1 C17 single 1.469 0.020
2PM H161 C16 single 1.059 0.020
2PM H162 C16 single 1.059 0.020
2PM H163 C16 single 1.059 0.020
2PM H171 C17 single 1.059 0.020
2PM H172 C17 single 1.059 0.020
2PM H173 C17 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
2PM H171 C17 H172 109.470 3.000
2PM H171 C17 H173 109.470 3.000
2PM H172 C17 H173 109.470 3.000
2PM H171 C17 N1 109.470 3.000
2PM H172 C17 N1 109.470 3.000
2PM H173 C17 N1 109.470 3.000
2PM C17 N1 C16 109.470 3.000
2PM C17 N1 C15 109.470 3.000
2PM C16 N1 C15 109.470 3.000
2PM N1 C16 H163 109.470 3.000
2PM N1 C16 H162 109.470 3.000
2PM N1 C16 H161 109.470 3.000
2PM H163 C16 H162 109.470 3.000
2PM H163 C16 H161 109.470 3.000
2PM H162 C16 H161 109.470 3.000
2PM N1 C15 H151 109.470 3.000
2PM N1 C15 H152 109.470 3.000
2PM N1 C15 C14 109.470 3.000
2PM H151 C15 H152 107.900 3.000
2PM H151 C15 C14 109.470 3.000
2PM H152 C15 C14 109.470 3.000
2PM C15 C14 H141 109.470 3.000
2PM C15 C14 H142 109.470 3.000
2PM C15 C14 O1 109.470 3.000
2PM H141 C14 H142 107.900 3.000
2PM H141 C14 O1 109.470 3.000
2PM H142 C14 O1 109.470 3.000
2PM C14 O1 C7 111.800 3.000
2PM O1 C7 H7 109.470 3.000
2PM O1 C7 C5 109.470 3.000
2PM O1 C7 C8 109.470 3.000
2PM H7 C7 C5 109.470 3.000
2PM H7 C7 C8 109.470 3.000
2PM C5 C7 C8 109.500 3.000
2PM C7 C5 C4 120.000 3.000
2PM C7 C5 C6 120.000 3.000
2PM C4 C5 C6 120.000 3.000
2PM C5 C4 H4 120.000 3.000
2PM C5 C4 C3 120.000 3.000
2PM H4 C4 C3 120.000 3.000
2PM C4 C3 H3 120.000 3.000
2PM C4 C3 C2 120.000 3.000
2PM H3 C3 C2 120.000 3.000
2PM C3 C2 H2 120.000 3.000
2PM C3 C2 C1 120.000 3.000
2PM H2 C2 C1 120.000 3.000
2PM C5 C6 H6 120.000 3.000
2PM C5 C6 C1 120.000 3.000
2PM H6 C6 C1 120.000 3.000
2PM C6 C1 H1 120.000 3.000
2PM C6 C1 C2 120.000 3.000
2PM H1 C1 C2 120.000 3.000
2PM C7 C8 C13 120.000 3.000
2PM C7 C8 C9 120.000 3.000
2PM C13 C8 C9 120.000 3.000
2PM C8 C13 H13 120.000 3.000
2PM C8 C13 C12 120.000 3.000
2PM H13 C13 C12 120.000 3.000
2PM C13 C12 H12 120.000 3.000
2PM C13 C12 C11 120.000 3.000
2PM H12 C12 C11 120.000 3.000
2PM C12 C11 H11 120.000 3.000
2PM C12 C11 C10 120.000 3.000
2PM H11 C11 C10 120.000 3.000
2PM C11 C10 H10 120.000 3.000
2PM C11 C10 C9 120.000 3.000
2PM H10 C10 C9 120.000 3.000
2PM C10 C9 H9 120.000 3.000
2PM C10 C9 C8 120.000 3.000
2PM H9 C9 C8 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
2PM var_1 H173 C17 N1 C15 -179.948 20.000 1
2PM var_2 C17 N1 C16 H161 179.996 20.000 1
2PM var_3 C17 N1 C15 C14 -170.008 20.000 1
2PM var_4 N1 C15 C14 O1 64.992 20.000 3
2PM var_5 C15 C14 O1 C7 179.988 20.000 1
2PM var_6 C14 O1 C7 C8 -90.000 20.000 1
2PM var_7 O1 C7 C5 C6 -140.005 20.000 1
2PM CONST_1 C7 C5 C4 C3 180.000 0.000 0
2PM CONST_2 C5 C4 C3 C2 0.000 0.000 0
2PM CONST_3 C4 C3 C2 C1 0.000 0.000 0
2PM CONST_4 C7 C5 C6 C1 180.000 0.000 0
2PM CONST_5 C5 C6 C1 C2 0.000 0.000 0
2PM CONST_6 C6 C1 C2 C3 0.000 0.000 0
2PM var_8 O1 C7 C8 C13 -35.288 20.000 1
2PM CONST_7 C7 C8 C9 C10 180.000 0.000 0
2PM CONST_8 C7 C8 C13 C12 180.000 0.000 0
2PM CONST_9 C8 C13 C12 C11 0.000 0.000 0
2PM CONST_10 C13 C12 C11 C10 0.000 0.000 0
2PM CONST_11 C12 C11 C10 C9 0.000 0.000 0
2PM CONST_12 C11 C10 C9 C8 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2PM chir_01 C7 C5 C8 O1 negativ
2PM chir_02 N1 C15 C16 C17 negativ
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
2PM plan-1 C1 0.020
2PM plan-1 C2 0.020
2PM plan-1 C6 0.020
2PM plan-1 H1 0.020
2PM plan-1 C3 0.020
2PM plan-1 C4 0.020
2PM plan-1 C5 0.020
2PM plan-1 H2 0.020
2PM plan-1 H3 0.020
2PM plan-1 H4 0.020
2PM plan-1 C7 0.020
2PM plan-1 H6 0.020
2PM plan-2 C8 0.020
2PM plan-2 C7 0.020
2PM plan-2 C9 0.020
2PM plan-2 C13 0.020
2PM plan-2 C10 0.020
2PM plan-2 C11 0.020
2PM plan-2 C12 0.020
2PM plan-2 H9 0.020
2PM plan-2 H10 0.020
2PM plan-2 H11 0.020
2PM plan-2 H12 0.020
2PM plan-2 H13 0.020
# ------------------------------------------------------
|
