PDZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C5	O7	sing	1.36Å	1.35Å
O7	C8	sing	1.36Å	1.35Å
C8	C9	doub	1.39Å	1.38Å	Aromatic
C8	C13	sing	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	CL15	sing	1.74Å	1.72Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	C14	sing	1.51Å	1.50Å
C13	F16	sing	1.35Å	1.35Å
C14	C17	sing	1.51Å	1.51Å
C17	C18	sing	1.40Å	1.41Å
C17	N22	doub	1.30Å	1.31Å
C18	C19	doub	1.37Å	1.37Å
C19	C20	sing	1.41Å	1.42Å
C20	N21	sing	1.35Å	1.35Å
C20	O23	doub	1.22Å	1.22Å
N21	N22	sing	1.28Å	1.28Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N21	HN21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.4°	120.0°
C1	C2	C3	120.3°	120.1°
C2	C1	H1	120.3°	120.0°
C1	C2	H2	119.8°	120.0°
C1	C6	C5	120.3°	120.0°
C6	C1	H1	120.3°	120.0°
C1	C6	H6	119.8°	120.1°
C2	C3	C4	120.3°	120.0°
C3	C2	H2	119.9°	119.9°
C2	C3	H3	119.9°	120.0°
C3	C4	C5	119.2°	119.9°
C4	C3	H3	119.8°	120.0°
C3	C4	H4	120.4°	120.0°
C4	C5	C6	120.4°	119.9°
C4	C5	O7	120.9°	120.0°
C5	C4	H4	120.4°	120.1°
C6	C5	O7	118.7°	120.1°
C5	C6	H6	119.9°	120.0°
C5	O7	C8	120.8°	118.0°
O7	C8	C9	119.3°	120.1°
O7	C8	C13	120.4°	120.0°
C9	C8	C13	120.3°	119.9°
C8	C9	C10	121.6°	119.9°
C8	C9	CL15	116.6°	120.0°
C8	C13	C12	119.1°	119.9°
C8	C13	F16	118.4°	120.1°
C10	C9	CL15	121.8°	120.1°
C9	C10	C11	118.0°	120.1°
C9	C10	H10	121.0°	119.9°
C10	C11	C12	120.6°	120.1°
C11	C10	H10	121.0°	119.9°
C10	C11	H11	119.7°	119.9°
C11	C12	C13	120.4°	120.0°
C11	C12	C14	119.9°	119.9°
C12	C11	H11	119.7°	119.9°
C13	C12	C14	119.6°	120.0°
C12	C13	F16	122.5°	120.0°
C12	C14	C17	103.2°	109.5°
C12	C14	H14	111.6°	109.5°
C12	C14	H14A	112.9°	109.5°
C14	C17	C18	120.4°	119.8°
C14	C17	N22	118.9°	119.8°
C17	C14	H14	111.6°	109.5°
C17	C14	H14A	113.0°	109.5°
C18	C17	N22	120.7°	120.5°
C17	C18	C19	118.1°	118.3°
C17	C18	H18	120.9°	120.8°
C17	N22	N21	122.4°	122.5°
C18	C19	C20	117.3°	117.8°
C19	C18	H18	120.9°	120.8°
C18	C19	H19	121.4°	121.1°
C19	C20	N21	120.3°	119.3°
C19	C20	O23	120.8°	120.3°
C20	C19	H19	121.3°	121.1°
N21	C20	O23	118.9°	120.3°
C20	N21	N22	121.2°	121.6°
C20	N21	HN21	119.4°	119.1°
N22	N21	HN21	119.4°	119.3°
H14	C14	H14A	104.7°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.0°
C2	C1	C6	C5	0.1°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C6	H6	179.9°	180.0°
C6	C1	C2	C3	0.2°	0.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	O7	179.8°	180.0°
C6	C1	C2	H2	179.9°	179.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C1	H1	179.8°	179.7°
C2	C3	C4	H4	179.9°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	O7	179.7°	180.0°
C4	C3	C2	H2	179.9°	179.9°
C4	C5	C6	O7	179.7°	180.0°
C4	C5	O7	C8	42.0°	180.0°
C5	C4	C3	H3	179.9°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C6	C5	O7	C8	138.3°	0.0°
C5	C6	C1	H1	179.9°	179.8°
C6	C5	C4	H4	180.0°	180.0°
C5	O7	C8	C9	108.4°	90.0°
C5	O7	C8	C13	71.9°	90.3°
O7	C5	C4	H4	0.3°	0.0°
O7	C5	C6	H6	0.3°	0.0°
O7	C8	C9	C13	179.8°	179.7°
O7	C8	C9	C10	179.7°	180.0°
O7	C8	C9	CL15	0.1°	0.1°
O7	C8	C13	C12	179.3°	179.8°
O7	C8	C13	F16	0.2°	0.1°
C8	C9	C10	CL15	179.9°	180.0°
C8	C9	C10	C11	0.2°	0.0°
C9	C8	C13	C12	1.0°	0.5°
C9	C8	C13	F16	180.0°	179.7°
C8	C9	C10	H10	179.8°	180.0°
C13	C8	C9	C10	0.5°	0.3°
C13	C8	C9	CL15	179.7°	179.8°
C8	C13	C12	C11	1.1°	0.5°
C8	C13	C12	F16	179.0°	179.7°
C8	C13	C12	C14	179.2°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C9	C10	C11	H11	179.7°	180.0°
CL15	C9	C10	C11	180.0°	180.0°
CL15	C9	C10	H10	0.0°	0.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.8°	0.3°
C10	C11	C12	C14	178.9°	180.0°
C11	C12	C13	C14	178.1°	179.8°
C11	C12	C13	F16	179.8°	179.8°
C11	C12	C14	C17	86.4°	95.0°
C12	C11	C10	H10	179.7°	180.0°
C11	C12	C14	H14	153.6°	25.0°
C11	C12	C14	H14A	35.9°	145.0°
C13	C12	C14	C17	91.7°	85.2°
C13	C12	C11	H11	179.2°	179.8°
C13	C12	C14	H14	28.4°	154.7°
C13	C12	C14	H14A	146.0°	34.8°
C14	C12	C13	F16	1.8°	0.0°
C12	C14	C17	H14	120.0°	120.0°
C12	C14	C17	H14A	122.3°	120.0°
C12	C14	C17	C18	98.9°	179.9°
C12	C14	C17	N22	79.3°	0.3°
C14	C12	C11	H11	1.1°	0.0°
C12	C14	H14	H14A	122.5°	120.0°
C14	C17	C18	N22	178.2°	179.7°
C14	C17	C18	C19	179.1°	180.0°
C14	C17	N22	N21	179.0°	179.7°
C17	C14	H14	H14A	122.6°	120.0°
C14	C17	C18	H18	0.9°	0.1°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	0.7°	0.1°
C18	C17	N22	N21	0.8°	0.6°
C18	C17	C14	H14	21.1°	60.0°
C18	C17	C14	H14A	138.8°	59.9°
C17	C18	C19	H19	179.3°	180.0°
N22	C17	C18	C19	0.9°	0.3°
C17	N22	N21	C20	0.4°	0.6°
N22	C17	C14	H14	160.7°	120.3°
N22	C17	C14	H14A	43.0°	119.8°
N22	C17	C18	H18	179.1°	179.8°
C17	N22	N21	HN21	179.6°	179.7°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	N21	0.3°	0.1°
C18	C19	C20	O23	179.8°	180.0°
C19	C20	N21	O23	179.6°	179.9°
C19	C20	N21	N22	0.1°	0.3°
C20	C19	C18	H18	179.4°	180.0°
C19	C20	N21	HN21	179.9°	180.0°
C20	N21	N22	HN21	180.0°	179.7°
N21	C20	C19	H19	179.7°	180.0°
O23	C20	N21	N22	179.7°	179.8°
O23	C20	C19	H19	0.1°	0.1°
O23	C20	N21	HN21	0.3°	0.1°
H1	C1	C2	H2	0.2°	0.3°
H1	C1	C6	H6	0.1°	0.2°
H2	C2	C3	H3	0.1°	0.0°
H3	C3	C4	H4	0.1°	0.0°
H10	C10	C11	H11	0.3°	0.0°
H18	C18	C19	H19	0.7°	0.1°

Definition date:	2008-06-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3DI6