4ED

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.51Å	1.48Å
C19	C18	sing	1.51Å	1.49Å
C02	C18	doub	1.39Å	1.41Å	Aromatic
C02	C03	sing	1.36Å	1.39Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C03	C04	doub	1.41Å	1.39Å	Aromatic
C17	C16	doub	1.39Å	1.39Å	Aromatic
C04	C16	sing	1.40Å	1.41Å	Aromatic
C04	N05	sing	1.34Å	1.42Å	Aromatic
C16	S15	sing	1.76Å	1.73Å	Aromatic
N05	C06	doub	1.29Å	1.31Å	Aromatic
S15	C06	sing	1.76Å	1.78Å	Aromatic
C06	C07	sing	1.47Å	1.46Å
C07	C08	doub	1.35Å	1.34Å
C08	C09	sing	1.47Å	1.45Å
C14	C09	doub	1.40Å	1.40Å	Aromatic
C14	N13	sing	1.32Å	1.35Å	Aromatic
C09	C10	sing	1.40Å	1.40Å	Aromatic
N13	C12	doub	1.32Å	1.36Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.40Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C03	H6	sing	1.08Å	1.08Å
C07	H7	sing	1.08Å	1.08Å
C08	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C18	120.9°	119.6°
C01	C02	C03	118.8°	119.6°
C02	C01	H3	109.5°	109.5°
C02	C01	H4	109.5°	109.4°
C02	C01	H5	109.5°	109.4°
C19	C18	C02	119.3°	120.0°
C19	C18	C17	120.4°	120.0°
C18	C19	H12	109.5°	109.5°
C18	C19	H13	109.5°	109.5°
C18	C19	H14	109.5°	109.5°
C18	C02	C03	120.3°	120.8°
C02	C18	C17	120.2°	120.0°
C02	C03	C04	119.2°	120.6°
C02	C03	H6	120.4°	119.7°
C18	C17	C16	119.4°	120.1°
C18	C17	H2	120.3°	119.9°
C03	C04	C16	120.6°	118.3°
C03	C04	N05	124.1°	128.7°
C04	C03	H6	120.4°	119.8°
C17	C16	C04	120.2°	120.3°
C17	C16	S15	130.0°	131.3°
C16	C17	H2	120.3°	120.0°
C16	C04	N05	115.3°	113.0°
C04	C16	S15	109.8°	108.4°
C04	N05	C06	110.0°	118.0°
C16	S15	C06	89.8°	90.4°
N05	C06	S15	115.0°	110.2°
N05	C06	C07	121.7°	124.9°
S15	C06	C07	123.3°	124.9°
C06	C07	C08	123.4°	120.0°
C06	C07	H7	118.3°	120.0°
C07	C08	C09	123.4°	120.1°
C08	C07	H7	118.3°	119.9°
C07	C08	H8	118.3°	119.9°
C08	C09	C14	121.2°	120.6°
C08	C09	C10	119.9°	120.6°
C09	C08	H8	118.3°	120.0°
C09	C14	N13	122.8°	120.5°
C14	C09	C10	118.9°	118.8°
C09	C14	H11	118.6°	119.7°
C14	N13	C12	117.7°	121.9°
N13	C14	H11	118.6°	119.8°
C09	C10	C11	118.7°	118.3°
C09	C10	H1	120.7°	120.9°
N13	C12	C11	122.7°	121.1°
N13	C12	H10	118.7°	119.5°
C10	C11	C12	119.2°	119.4°
C11	C10	H1	120.7°	120.8°
C10	C11	H9	120.4°	120.3°
C12	C11	H9	120.4°	120.3°
C11	C12	H10	118.7°	119.5°
H3	C01	H4	109.5°	109.4°
H3	C01	H5	109.4°	109.5°
H4	C01	H5	109.5°	109.5°
H12	C19	H13	109.5°	109.5°
H12	C19	H14	109.5°	109.4°
H13	C19	H14	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C18	C19	0.0°	0.1°
C01	C02	C18	C03	179.9°	179.9°
C01	C02	C18	C17	179.9°	180.0°
C01	C02	C03	C04	180.0°	179.7°
C02	C01	H3	H4	120.0°	120.0°
C02	C01	H3	H5	120.0°	120.0°
C02	C01	H4	H5	120.0°	120.0°
C01	C02	C03	H6	0.0°	0.1°
C19	C18	C02	C17	179.9°	179.9°
C19	C18	C02	C03	179.9°	180.0°
C19	C18	C17	C16	179.9°	179.9°
C19	C18	C17	H2	0.1°	0.2°
C18	C19	H12	H13	120.0°	120.1°
C18	C19	H12	H14	120.0°	120.0°
C18	C19	H13	H14	120.0°	120.0°
C18	C02	C03	C04	0.1°	0.2°
C02	C18	C17	C16	0.0°	0.0°
C02	C18	C17	H2	179.9°	179.7°
C18	C02	C01	H3	89.9°	90.0°
C18	C02	C01	H4	150.0°	150.0°
C18	C02	C01	H5	30.1°	30.0°
C18	C02	C03	H6	179.9°	180.0°
C02	C18	C19	H12	90.0°	90.0°
C02	C18	C19	H13	150.0°	150.0°
C02	C18	C19	H14	30.0°	30.0°
C03	C02	C18	C17	0.0°	0.0°
C02	C03	C04	H6	180.0°	179.8°
C02	C03	C04	C16	0.1°	0.5°
C02	C03	C04	N05	179.9°	180.0°
C03	C02	C01	H3	90.0°	89.9°
C03	C02	C01	H4	30.1°	30.1°
C03	C02	C01	H5	150.1°	150.0°
C18	C17	C16	H2	180.0°	179.7°
C18	C17	C16	C04	0.1°	0.3°
C18	C17	C16	S15	180.0°	179.7°
C17	C18	C19	H12	90.0°	90.0°
C17	C18	C19	H13	30.0°	30.1°
C17	C18	C19	H14	150.0°	150.0°
C03	C04	C16	C17	0.1°	0.5°
C03	C04	C16	N05	180.0°	179.6°
C03	C04	C16	S15	180.0°	179.5°
C03	C04	N05	C06	179.8°	180.0°
C17	C16	C04	S15	179.9°	180.0°
C17	C16	C04	N05	179.9°	179.9°
C17	C16	S15	C06	180.0°	179.6°
C16	C04	N05	C06	0.2°	0.5°
C04	C16	S15	C06	0.1°	0.4°
C04	C16	C17	H2	179.9°	180.0°
C16	C04	C03	H6	179.9°	179.7°
N05	C04	C16	S15	0.0°	0.1°
C04	N05	C06	S15	0.3°	0.8°
C04	N05	C06	C07	179.6°	180.0°
N05	C04	C03	H6	0.1°	0.2°
C16	S15	C06	N05	0.3°	0.7°
C16	S15	C06	C07	179.5°	179.8°
S15	C16	C17	H2	0.0°	0.0°
N05	C06	S15	C07	179.3°	179.2°
N05	C06	C07	C08	147.5°	180.0°
N05	C06	C07	H7	32.5°	0.1°
S15	C06	C07	C08	31.8°	1.0°
S15	C06	C07	H7	148.2°	179.1°
C06	C07	C08	H7	180.0°	179.9°
C06	C07	C08	C09	179.4°	180.0°
C06	C07	C08	H8	0.6°	0.1°
C07	C08	C09	H8	180.0°	179.9°
C07	C08	C09	C14	24.4°	0.1°
C07	C08	C09	C10	156.1°	179.9°
C08	C09	C14	C10	179.5°	180.0°
C08	C09	C14	N13	179.5°	179.5°
C08	C09	C10	C11	179.4°	179.9°
C08	C09	C10	H1	0.6°	0.3°
C09	C08	C07	H7	0.5°	0.1°
C08	C09	C14	H11	0.5°	0.0°
C09	C14	N13	H11	180.0°	179.5°
C09	C14	N13	C12	0.1°	0.8°
C14	C09	C10	C11	0.1°	0.1°
C14	C09	C10	H1	179.9°	179.7°
C14	C09	C08	H8	155.6°	180.0°
N13	C14	C09	C10	0.0°	0.5°
C14	N13	C12	C11	0.0°	0.5°
C14	N13	C12	H10	180.0°	179.5°
C09	C10	C11	H1	180.0°	179.7°
C09	C10	C11	C12	0.2°	0.3°
C10	C09	C08	H8	23.9°	0.0°
C09	C10	C11	H9	179.9°	179.7°
C10	C09	C14	H11	180.0°	180.0°
N13	C12	C11	C10	0.1°	0.0°
N13	C12	C11	H10	180.0°	180.0°
N13	C12	C11	H9	179.9°	180.0°
C12	N13	C14	H11	180.0°	179.7°
C10	C11	C12	H9	180.0°	180.0°
C10	C11	C12	H10	179.9°	180.0°
C12	C11	C10	H1	179.8°	180.0°
H1	C10	C11	H9	0.2°	0.0°
H3	C01	H4	H5	119.9°	120.0°
H7	C07	C08	H8	179.4°	180.0°
H9	C11	C12	H10	0.1°	0.0°
H12	C19	H13	H14	120.0°	120.0°

Release date:	2015-05-27
Definition date:	2015-03-06
Last modified:	2015-05-22
Release status:	REL
Processing site:	RCSB
Derived from:	4YJ2