ET

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.40Å	Aromatic
C1	C13	sing	1.40Å	1.49Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.40Å	1.43Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.44Å	Aromatic
C3	N23	sing	1.40Å	1.38Å
C4	C14	sing	1.40Å	1.50Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
N5	C6	doub	1.31Å	1.59Å	Aromatic
N5	C14	sing	1.34Å	1.45Å	Aromatic
N5	C21	sing	1.46Å	1.49Å
C6	C11	sing	1.46Å	1.38Å	Aromatic
C6	C15	sing	1.48Å	1.57Å	Aromatic
C7	C8	doub	1.38Å	1.41Å	Aromatic
C7	C11	sing	1.40Å	1.48Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C8	C9	sing	1.40Å	1.42Å	Aromatic
C8	N24	sing	1.40Å	1.42Å
C9	C10	doub	1.36Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C12	sing	1.39Å	1.45Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.41Å	1.47Å	Aromatic
C12	C13	sing	1.47Å	1.49Å	Aromatic
C13	C14	doub	1.41Å	1.45Å	Aromatic
C15	C16	doub	1.39Å	1.48Å	Aromatic
C15	C20	sing	1.40Å	1.48Å	Aromatic
C16	C17	sing	1.38Å	1.42Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C18	doub	1.38Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	sing	1.38Å	1.42Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	C20	doub	1.38Å	1.43Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	H20	sing	1.08Å	1.10Å
C21	C22	sing	1.53Å	1.55Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.12Å
C22	H221	sing	1.09Å	1.12Å
C22	H222	sing	1.09Å	1.12Å
C22	H223	sing	1.09Å	1.11Å
N23	H231	sing	0.97Å	1.02Å
N23	H232	sing	0.97Å	1.02Å
N24	H241	sing	0.97Å	1.02Å
N24	H242	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C13	121.9°	120.0°
C2	C1	H1	115.9°	120.0°
C1	C2	C3	121.4°	120.5°
C1	C2	H2	118.1°	119.8°
C13	C1	H1	122.2°	120.0°
C1	C13	C12	122.2°	121.2°
C1	C13	C14	118.5°	120.2°
C3	C2	H2	120.6°	119.7°
C2	C3	C4	119.0°	120.7°
C2	C3	N23	118.7°	119.7°
C4	C3	N23	122.3°	119.7°
C3	C4	C14	121.3°	119.8°
C3	C4	H4	117.3°	120.1°
C3	N23	H231	118.7°	120.0°
C3	N23	H232	108.9°	120.0°
C14	C4	H4	121.4°	120.1°
C4	C14	N5	121.5°	120.1°
C4	C14	C13	118.0°	118.8°
C6	N5	C14	121.0°	123.3°
C6	N5	C21	114.4°	118.3°
N5	C6	C11	114.9°	120.7°
N5	C6	C15	121.0°	119.6°
C14	N5	C21	124.6°	118.3°
N5	C14	C13	120.5°	121.1°
N5	C21	C22	112.1°	109.5°
N5	C21	H211	111.3°	109.5°
N5	C21	H212	111.3°	109.5°
C11	C6	C15	124.0°	119.6°
C6	C11	C7	115.9°	122.0°
C6	C11	C12	125.3°	118.6°
C6	C15	C16	121.4°	120.2°
C6	C15	C20	126.1°	120.1°
C8	C7	C11	123.6°	119.4°
C8	C7	H7	115.6°	120.3°
C7	C8	C9	116.0°	120.6°
C7	C8	N24	122.6°	119.7°
C11	C7	H7	120.8°	120.3°
C7	C11	C12	118.8°	119.5°
C9	C8	N24	121.3°	119.7°
C8	C9	C10	123.2°	120.8°
C8	C9	H9	118.6°	119.6°
C8	N24	H241	122.7°	120.1°
C8	N24	H242	107.6°	120.0°
C10	C9	H9	118.2°	119.6°
C9	C10	C12	122.9°	119.8°
C9	C10	H10	117.2°	120.2°
C12	C10	H10	119.9°	120.1°
C10	C12	C11	115.4°	120.0°
C10	C12	C13	125.5°	122.3°
C11	C12	C13	119.1°	117.7°
C12	C13	C14	119.3°	118.7°
C16	C15	C20	112.5°	119.7°
C15	C16	C17	122.9°	119.8°
C15	C16	H16	120.7°	120.1°
C15	C20	C19	123.7°	119.8°
C15	C20	H20	120.0°	120.1°
C17	C16	H16	116.4°	120.1°
C16	C17	C18	121.7°	120.2°
C16	C17	H17	119.6°	119.9°
C18	C17	H17	118.7°	119.9°
C17	C18	C19	118.7°	120.3°
C17	C18	H18	120.3°	119.9°
C19	C18	H18	121.0°	119.8°
C18	C19	C20	120.5°	120.1°
C18	C19	H19	119.6°	120.0°
C20	C19	H19	119.9°	119.9°
C19	C20	H20	116.2°	120.1°
C22	C21	H211	111.2°	109.5°
C22	C21	H212	111.2°	109.4°
C21	C22	H221	112.1°	109.5°
C21	C22	H222	111.2°	109.5°
C21	C22	H223	111.2°	109.5°
H211	C21	H212	99.1°	109.5°
H221	C22	H222	111.2°	109.4°
H221	C22	H223	111.3°	109.5°
H222	C22	H223	99.1°	109.6°
H231	N23	H232	108.9°	120.0°
H241	N24	H242	107.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C13	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.0°
C1	C2	C3	N23	179.1°	180.0°
C2	C1	C13	C12	179.4°	180.0°
C2	C1	C13	C14	2.2°	0.1°
C13	C1	C2	C3	0.8°	0.0°
C13	C1	C2	H2	179.2°	180.0°
C1	C13	C14	C4	1.8°	0.0°
C1	C13	C14	N5	179.8°	179.9°
C1	C13	C12	C10	2.0°	0.0°
C1	C13	C12	C11	179.8°	180.0°
C1	C13	C12	C14	177.2°	179.9°
H1	C1	C2	C3	179.2°	180.0°
H1	C1	C2	H2	0.8°	0.0°
H1	C1	C13	C12	0.6°	0.1°
H1	C1	C13	C14	177.8°	180.0°
C2	C3	C4	N23	178.2°	180.0°
C2	C3	C4	C14	1.1°	0.0°
C2	C3	C4	H4	178.9°	180.0°
C2	C3	N23	H231	180.0°	180.0°
C2	C3	N23	H232	54.7°	0.0°
H2	C2	C3	C4	179.2°	180.0°
H2	C2	C3	N23	1.0°	0.0°
C3	C4	C14	H4	180.0°	180.0°
C3	C4	C14	N5	178.6°	180.0°
C3	C4	C14	C13	0.3°	0.0°
C4	C3	N23	H231	1.8°	0.0°
C4	C3	N23	H232	127.1°	180.0°
N23	C3	C4	C14	179.3°	180.0°
N23	C3	C4	H4	0.7°	0.0°
C3	N23	H231	H232	125.3°	180.0°
C4	C14	N5	C6	179.6°	179.7°
C4	C14	N5	C13	178.3°	180.0°
C4	C14	N5	C21	1.8°	0.1°
C4	C14	C13	C12	179.2°	180.0°
H4	C4	C14	N5	1.4°	0.0°
H4	C4	C14	C13	179.7°	180.0°
C6	N5	C14	C21	178.7°	179.6°
N5	C6	C11	C15	178.6°	179.7°
N5	C6	C11	C7	179.5°	179.7°
N5	C6	C11	C12	0.4°	0.5°
C6	N5	C14	C13	1.3°	0.3°
N5	C6	C15	C16	86.4°	120.5°
N5	C6	C15	C20	96.1°	59.2°
C6	N5	C21	C22	83.6°	94.3°
C6	N5	C21	H211	151.2°	25.8°
C6	N5	C21	H212	41.7°	145.7°
C14	N5	C6	C11	0.2°	0.6°
C14	N5	C6	C15	178.8°	179.7°
N5	C14	C13	C12	2.5°	0.0°
C14	N5	C21	C22	95.2°	85.4°
C14	N5	C21	H211	30.1°	154.6°
C14	N5	C21	H212	139.6°	34.6°
C21	N5	C6	C11	179.0°	179.8°
C21	N5	C6	C15	2.4°	0.0°
C21	N5	C14	C13	180.0°	180.0°
N5	C21	C22	H211	125.3°	120.0°
N5	C21	C22	H212	125.3°	120.0°
N5	C21	H211	H212	117.2°	120.0°
N5	C21	C22	H221	180.0°	180.0°
N5	C21	C22	H222	54.8°	60.1°
N5	C21	C22	H223	54.7°	60.0°
C6	C11	C7	C8	179.7°	179.8°
C6	C11	C7	C12	179.2°	179.8°
C6	C11	C7	H7	0.3°	0.2°
C6	C11	C12	C10	179.9°	179.8°
C6	C11	C12	C13	1.6°	0.2°
C11	C6	C15	C16	95.0°	59.7°
C11	C6	C15	C20	82.4°	120.5°
C15	C6	C11	C7	1.9°	0.1°
C15	C6	C11	C12	179.0°	179.7°
C6	C15	C16	C20	177.8°	179.7°
C6	C15	C16	C17	178.1°	180.0°
C6	C15	C16	H16	1.9°	0.0°
C6	C15	C20	C19	177.9°	179.7°
C6	C15	C20	H20	2.1°	0.3°
C8	C7	C11	H7	180.0°	180.0°
C7	C8	C9	N24	179.5°	180.0°
C7	C8	C9	C10	1.9°	0.0°
C7	C8	C9	H9	178.0°	180.0°
C8	C7	C11	C12	0.5°	0.0°
C7	C8	N24	H241	180.0°	180.0°
C7	C8	N24	H242	54.7°	0.0°
C11	C7	C8	C9	1.0°	0.0°
C11	C7	C8	N24	179.6°	180.0°
C7	C11	C12	C10	0.9°	0.0°
C7	C11	C12	C13	179.3°	180.0°
H7	C7	C8	C9	179.1°	180.0°
H7	C7	C8	N24	0.4°	0.0°
H7	C7	C11	C12	179.5°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C12	2.6°	0.0°
C8	C9	C10	H10	177.5°	180.0°
C9	C8	N24	H241	0.5°	0.0°
C9	C8	N24	H242	125.8°	179.9°
N24	C8	C9	C10	178.6°	180.0°
N24	C8	C9	H9	1.5°	0.0°
C8	N24	H241	H242	125.3°	179.9°
C9	C10	C12	H10	180.0°	180.0°
C9	C10	C12	C11	1.9°	0.0°
C9	C10	C12	C13	179.9°	180.0°
H9	C9	C10	C12	177.4°	180.0°
H9	C9	C10	H10	2.6°	0.0°
C10	C12	C11	C13	178.3°	180.0°
C10	C12	C13	C14	179.2°	179.9°
H10	C10	C12	C11	178.1°	180.0°
H10	C10	C12	C13	0.1°	0.0°
C11	C12	C13	C14	2.6°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C18	0.1°	0.0°
C15	C16	C17	H17	179.8°	180.0°
C16	C15	C20	C19	0.3°	0.6°
C16	C15	C20	H20	179.7°	179.9°
C20	C15	C16	C17	0.4°	0.2°
C20	C15	C16	H16	179.6°	179.7°
C15	C20	C19	C18	0.1°	0.6°
C15	C20	C19	H20	180.0°	179.4°
C15	C20	C19	H19	179.8°	179.6°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.3°	0.0°
C16	C17	C18	H18	179.7°	180.0°
H16	C16	C17	C18	179.9°	180.0°
H16	C16	C17	H17	0.1°	0.1°
C17	C18	C19	H18	180.0°	180.0°
C17	C18	C19	C20	0.4°	0.3°
C17	C18	C19	H19	179.6°	179.9°
H17	C17	C18	C19	179.7°	179.9°
H17	C17	C18	H18	0.3°	0.0°
C18	C19	C20	H19	180.0°	179.7°
C18	C19	C20	H20	179.9°	180.0°
H18	C18	C19	C20	179.6°	179.7°
H18	C18	C19	H19	0.4°	0.1°
H19	C19	C20	H20	0.1°	0.3°
C22	C21	H211	H212	117.1°	120.0°
C21	C22	H221	H222	125.2°	119.9°
C21	C22	H221	H223	125.3°	120.0°
C21	C22	H222	H223	117.1°	120.0°
H211	C21	C22	H221	54.7°	60.0°
H211	C21	C22	H222	179.9°	60.0°
H211	C21	C22	H223	70.6°	180.0°
H212	C21	C22	H221	54.7°	60.0°
H212	C21	C22	H222	70.5°	179.9°
H212	C21	C22	H223	180.0°	60.0°
H221	C22	H222	H223	117.2°	120.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1JTY