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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
7IP 7IP '6-[2-(3'-METHOXYBIPHENYL-3-YL)ETHYL]' non-polymer 43 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7IP
#
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
7IP N21 N NH2 0.000 0.000 0.000 0.000
7IP H211 H H 0.000 -0.350 -0.074 -0.957
7IP H212 H H 0.000 0.459 -0.819 0.404
7IP C20 C CR6 0.000 -0.147 1.198 0.743
7IP C19 C CR16 0.000 0.943 2.053 0.788
7IP H19 H H 0.000 1.865 1.812 0.274
7IP C18 C CR16 0.000 0.814 3.232 1.514
7IP H18 H H 0.000 1.643 3.926 1.574
7IP C17 C CR16 0.000 -0.382 3.516 2.163
7IP H17 H H 0.000 -0.510 4.427 2.735
7IP N22 N NRD6 0.000 -1.325 1.440 1.360
7IP C16 C CR6 0.000 -1.397 2.593 2.048
7IP C15 C CH2 0.000 -2.710 2.868 2.740
7IP H151 H H 0.000 -2.493 3.448 3.640
7IP H152 H H 0.000 -3.141 1.906 3.024
7IP C14 C CH2 0.000 -3.711 3.642 1.858
7IP H141 H H 0.000 -3.246 4.597 1.606
7IP H142 H H 0.000 -4.602 3.821 2.464
7IP C13 C CR6 0.000 -4.095 2.929 0.606
7IP C12 C CR16 0.000 -5.195 2.070 0.603
7IP H12 H H 0.000 -5.768 1.922 1.510
7IP C11 C CR16 0.000 -5.555 1.403 -0.567
7IP H11 H H 0.000 -6.409 0.736 -0.570
7IP C10 C CR16 0.000 -4.817 1.594 -1.734
7IP H10 H H 0.000 -5.097 1.075 -2.643
7IP C23 C CR16 0.000 -3.357 3.119 -0.562
7IP H23 H H 0.000 -2.503 3.785 -0.560
7IP C9 C CR6 0.000 -3.717 2.452 -1.732
7IP C7 C CR6 0.000 -2.951 2.649 -2.943
7IP C6 C CR16 0.000 -3.574 2.544 -4.186
7IP H6 H H 0.000 -4.631 2.316 -4.245
7IP C5 C CR16 0.000 -2.835 2.734 -5.355
7IP H5 H H 0.000 -3.319 2.651 -6.321
7IP C4 C CR16 0.000 -1.474 3.029 -5.280
7IP H4 H H 0.000 -0.901 3.176 -6.187
7IP C8 C CR16 0.000 -1.590 2.944 -2.868
7IP H8 H H 0.000 -1.106 3.025 -1.902
7IP C3 C CR6 0.000 -0.851 3.134 -4.036
7IP O2 O O2 0.000 0.476 3.424 -3.963
7IP C1 C CH3 0.000 1.049 3.516 -2.659
7IP H13 H H 0.000 1.995 3.990 -2.721
7IP H12A H H 0.000 0.411 4.083 -2.032
7IP H11A H H 0.000 1.168 2.544 -2.255
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
7IP N21 n/a C20 START
7IP H211 N21 . .
7IP H212 N21 . .
7IP C20 N21 N22 .
7IP C19 C20 C18 .
7IP H19 C19 . .
7IP C18 C19 C17 .
7IP H18 C18 . .
7IP C17 C18 H17 .
7IP H17 C17 . .
7IP N22 C20 C16 .
7IP C16 N22 C15 .
7IP C15 C16 C14 .
7IP H151 C15 . .
7IP H152 C15 . .
7IP C14 C15 C13 .
7IP H141 C14 . .
7IP H142 C14 . .
7IP C13 C14 C23 .
7IP C12 C13 C11 .
7IP H12 C12 . .
7IP C11 C12 C10 .
7IP H11 C11 . .
7IP C10 C11 H10 .
7IP H10 C10 . .
7IP C23 C13 C9 .
7IP H23 C23 . .
7IP C9 C23 C7 .
7IP C7 C9 C8 .
7IP C6 C7 C5 .
7IP H6 C6 . .
7IP C5 C6 C4 .
7IP H5 C5 . .
7IP C4 C5 H4 .
7IP H4 C4 . .
7IP C8 C7 C3 .
7IP H8 C8 . .
7IP C3 C8 O2 .
7IP O2 C3 C1 .
7IP C1 O2 H11A .
7IP H13 C1 . .
7IP H12A C1 . .
7IP H11A C1 . END
7IP C3 C4 . ADD
7IP C9 C10 . ADD
7IP C16 C17 . 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
7IP C1 O2 single 1.426 0.020
7IP H11A C1 single 1.059 0.020
7IP H12A C1 single 1.059 0.020
7IP H13 C1 single 1.059 0.020
7IP O2 C3 single 1.370 0.020
7IP C3 C4 double 1.390 0.020
7IP C3 C8 single 1.390 0.020
7IP C4 C5 single 1.390 0.020
7IP H4 C4 single 1.083 0.020
7IP C5 C6 double 1.390 0.020
7IP H5 C5 single 1.083 0.020
7IP C6 C7 single 1.390 0.020
7IP H6 C6 single 1.083 0.020
7IP C8 C7 double 1.390 0.020
7IP C7 C9 single 1.487 0.020
7IP H8 C8 single 1.083 0.020
7IP C9 C23 double 1.390 0.020
7IP C9 C10 single 1.390 0.020
7IP C10 C11 double 1.390 0.020
7IP H10 C10 single 1.083 0.020
7IP C11 C12 single 1.390 0.020
7IP H11 C11 single 1.083 0.020
7IP C12 C13 double 1.390 0.020
7IP H12 C12 single 1.083 0.020
7IP C23 C13 single 1.390 0.020
7IP C13 C14 single 1.511 0.020
7IP C14 C15 single 1.524 0.020
7IP H141 C14 single 1.092 0.020
7IP H142 C14 single 1.092 0.020
7IP C15 C16 single 1.511 0.020
7IP H151 C15 single 1.092 0.020
7IP H152 C15 single 1.092 0.020
7IP C16 N22 single 1.350 0.020
7IP C16 C17 double 1.390 0.020
7IP C17 C18 single 1.390 0.020
7IP H17 C17 single 1.083 0.020
7IP C18 C19 double 1.390 0.020
7IP H18 C18 single 1.083 0.020
7IP C19 C20 single 1.390 0.020
7IP H19 C19 single 1.083 0.020
7IP C20 N21 single 1.355 0.020
7IP N22 C20 double 1.350 0.020
7IP H211 N21 single 1.010 0.020
7IP H212 N21 single 1.010 0.020
7IP H23 C23 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
7IP H211 N21 H212 120.000 3.000
7IP H211 N21 C20 120.000 3.000
7IP H212 N21 C20 120.000 3.000
7IP N21 C20 C19 120.000 3.000
7IP N21 C20 N22 120.000 3.000
7IP C19 C20 N22 120.000 3.000
7IP C20 C19 H19 120.000 3.000
7IP C20 C19 C18 120.000 3.000
7IP H19 C19 C18 120.000 3.000
7IP C19 C18 H18 120.000 3.000
7IP C19 C18 C17 120.000 3.000
7IP H18 C18 C17 120.000 3.000
7IP C18 C17 H17 120.000 3.000
7IP C18 C17 C16 120.000 3.000
7IP H17 C17 C16 120.000 3.000
7IP C20 N22 C16 120.000 3.000
7IP N22 C16 C15 120.000 3.000
7IP N22 C16 C17 120.000 3.000
7IP C15 C16 C17 120.000 3.000
7IP C16 C15 H151 109.470 3.000
7IP C16 C15 H152 109.470 3.000
7IP C16 C15 C14 109.470 3.000
7IP H151 C15 H152 107.900 3.000
7IP H151 C15 C14 109.470 3.000
7IP H152 C15 C14 109.470 3.000
7IP C15 C14 H141 109.470 3.000
7IP C15 C14 H142 109.470 3.000
7IP C15 C14 C13 109.470 3.000
7IP H141 C14 H142 107.900 3.000
7IP H141 C14 C13 109.470 3.000
7IP H142 C14 C13 109.470 3.000
7IP C14 C13 C12 120.000 3.000
7IP C14 C13 C23 120.000 3.000
7IP C12 C13 C23 120.000 3.000
7IP C13 C12 H12 120.000 3.000
7IP C13 C12 C11 120.000 3.000
7IP H12 C12 C11 120.000 3.000
7IP C12 C11 H11 120.000 3.000
7IP C12 C11 C10 120.000 3.000
7IP H11 C11 C10 120.000 3.000
7IP C11 C10 H10 120.000 3.000
7IP C11 C10 C9 120.000 3.000
7IP H10 C10 C9 120.000 3.000
7IP C13 C23 H23 120.000 3.000
7IP C13 C23 C9 120.000 3.000
7IP H23 C23 C9 120.000 3.000
7IP C23 C9 C7 120.000 3.000
7IP C23 C9 C10 120.000 3.000
7IP C7 C9 C10 120.000 3.000
7IP C9 C7 C6 120.000 3.000
7IP C9 C7 C8 120.000 3.000
7IP C6 C7 C8 120.000 3.000
7IP C7 C6 H6 120.000 3.000
7IP C7 C6 C5 120.000 3.000
7IP H6 C6 C5 120.000 3.000
7IP C6 C5 H5 120.000 3.000
7IP C6 C5 C4 120.000 3.000
7IP H5 C5 C4 120.000 3.000
7IP C5 C4 H4 120.000 3.000
7IP C5 C4 C3 120.000 3.000
7IP H4 C4 C3 120.000 3.000
7IP C7 C8 H8 120.000 3.000
7IP C7 C8 C3 120.000 3.000
7IP H8 C8 C3 120.000 3.000
7IP C8 C3 O2 120.000 3.000
7IP C8 C3 C4 120.000 3.000
7IP O2 C3 C4 120.000 3.000
7IP C3 O2 C1 120.000 3.000
7IP O2 C1 H13 109.470 3.000
7IP O2 C1 H12A 109.470 3.000
7IP O2 C1 H11A 109.470 3.000
7IP H13 C1 H12A 109.470 3.000
7IP H13 C1 H11A 109.470 3.000
7IP H12A C1 H11A 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
7IP CONST_1 H212 N21 C20 N22 -98.105 0.000 0
7IP CONST_2 N21 C20 C19 C18 180.000 0.000 0
7IP CONST_3 C20 C19 C18 C17 0.000 0.000 0
7IP CONST_4 C19 C18 C17 C16 0.000 0.000 0
7IP CONST_5 N21 C20 N22 C16 180.000 0.000 0
7IP CONST_6 C20 N22 C16 C15 180.000 0.000 0
7IP CONST_7 N22 C16 C17 C18 0.000 0.000 0
7IP var_1 N22 C16 C15 C14 -89.991 20.000 2
7IP var_2 C16 C15 C14 C13 60.855 20.000 3
7IP var_3 C15 C14 C13 C23 -89.981 20.000 2
7IP CONST_8 C14 C13 C12 C11 180.000 0.000 0
7IP CONST_9 C13 C12 C11 C10 0.000 0.000 0
7IP CONST_10 C12 C11 C10 C9 0.000 0.000 0
7IP CONST_11 C14 C13 C23 C9 180.000 0.000 0
7IP CONST_12 C13 C23 C9 C7 180.000 0.000 0
7IP CONST_13 C23 C9 C10 C11 0.000 0.000 0
7IP CONST_14 C23 C9 C7 C8 0.000 0.000 0
7IP CONST_15 C9 C7 C6 C5 180.000 0.000 0
7IP CONST_16 C7 C6 C5 C4 0.000 0.000 0
7IP CONST_17 C6 C5 C4 C3 0.000 0.000 0
7IP CONST_18 C9 C7 C8 C3 180.000 0.000 0
7IP CONST_19 C7 C8 C3 O2 180.000 0.000 0
7IP CONST_20 C8 C3 C4 C5 0.000 0.000 0
7IP var_4 C8 C3 O2 C1 0.125 20.000 1
7IP var_5 C3 O2 C1 H11A 74.953 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
7IP plan-1 C3 0.020
7IP plan-1 O2 0.020
7IP plan-1 C4 0.020
7IP plan-1 C8 0.020
7IP plan-1 C5 0.020
7IP plan-1 C6 0.020
7IP plan-1 C7 0.020
7IP plan-1 H4 0.020
7IP plan-1 H5 0.020
7IP plan-1 H6 0.020
7IP plan-1 C9 0.020
7IP plan-1 H8 0.020
7IP plan-2 C9 0.020
7IP plan-2 C7 0.020
7IP plan-2 C10 0.020
7IP plan-2 C23 0.020
7IP plan-2 C11 0.020
7IP plan-2 C12 0.020
7IP plan-2 C13 0.020
7IP plan-2 H10 0.020
7IP plan-2 H11 0.020
7IP plan-2 H12 0.020
7IP plan-2 C14 0.020
7IP plan-2 H23 0.020
7IP plan-3 C16 0.020
7IP plan-3 C15 0.020
7IP plan-3 C17 0.020
7IP plan-3 N22 0.020
7IP plan-3 C18 0.020
7IP plan-3 C19 0.020
7IP plan-3 C20 0.020
7IP plan-3 H17 0.020
7IP plan-3 H18 0.020
7IP plan-3 H19 0.020
7IP plan-3 N21 0.020
7IP plan-3 H211 0.020
7IP plan-3 H212 0.020
7IP plan-4 N21 0.020
7IP plan-4 C20 0.020
7IP plan-4 H211 0.020
7IP plan-4 H212 0.020
# ------------------------------------------------------
|
