6NJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.38Å	1.43Å	Aromatic
C2	C3	sing	1.38Å	1.46Å	Aromatic
C3	C4	doub	1.38Å	1.47Å	Aromatic
C4	C5	sing	1.38Å	1.41Å	Aromatic
C4	C7	sing	1.51Å	1.56Å
C5	C6	doub	1.38Å	1.42Å	Aromatic
C7	C8	sing	1.53Å	1.48Å
C8	C9	sing	1.51Å	1.50Å
C9	C10	sing	1.46Å	1.47Å	Aromatic
C9	N17	doub	1.30Å	1.39Å	Aromatic
C10	C11	doub	1.40Å	1.51Å	Aromatic
C10	C15	sing	1.41Å	1.46Å	Aromatic
C11	C12	sing	1.37Å	1.46Å	Aromatic
C12	C13	doub	1.39Å	1.45Å	Aromatic
C13	C14	sing	1.37Å	1.46Å	Aromatic
C14	C15	doub	1.39Å	1.48Å	Aromatic
C15	N16	sing	1.37Å	1.47Å	Aromatic
N16	N17	sing	1.40Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
N16	HN16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.5°	120.0°
C1	C2	C3	118.9°	120.0°
C2	C1	H1	120.8°	120.0°
C1	C2	H2	120.5°	120.0°
C1	C6	C5	121.5°	120.0°
C6	C1	H1	120.7°	119.9°
C1	C6	H6	119.2°	120.1°
C2	C3	C4	123.1°	120.0°
C3	C2	H2	120.5°	120.0°
C2	C3	H3	118.4°	120.0°
C3	C4	C5	114.4°	120.0°
C3	C4	C7	128.3°	120.0°
C4	C3	H3	118.4°	120.0°
C5	C4	C7	117.3°	120.0°
C4	C5	C6	123.5°	120.0°
C4	C5	H5	118.2°	120.0°
C4	C7	C8	111.1°	109.5°
C4	C7	H7	109.1°	109.4°
C4	C7	H7A	109.1°	109.4°
C6	C5	H5	118.3°	120.0°
C5	C6	H6	119.3°	120.0°
C7	C8	C9	115.9°	109.5°
C8	C7	H7	109.1°	109.5°
C8	C7	H7A	109.1°	109.5°
C7	C8	H8	107.9°	109.5°
C7	C8	H8A	107.9°	109.5°
C8	C9	C10	118.9°	126.1°
C8	C9	N17	126.6°	126.1°
C9	C8	H8	107.9°	109.4°
C9	C8	H8A	107.8°	109.5°
C10	C9	N17	114.6°	107.8°
C9	C10	C11	135.8°	134.0°
C9	C10	C15	103.1°	106.3°
C9	N17	N16	103.4°	110.1°
C11	C10	C15	121.1°	119.7°
C10	C11	C12	115.8°	119.7°
C10	C11	H11	122.1°	120.2°
C10	C15	C14	121.5°	119.4°
C10	C15	N16	104.8°	106.8°
C11	C12	C13	122.7°	120.6°
C12	C11	H11	122.0°	120.1°
C11	C12	H12	118.7°	119.7°
C12	C13	C14	122.1°	120.8°
C13	C12	H12	118.6°	119.7°
C12	C13	H13	118.9°	119.5°
C13	C14	C15	116.8°	119.8°
C14	C13	H13	118.9°	119.6°
C13	C14	H14	121.6°	120.0°
C14	C15	N16	133.7°	133.8°
C15	C14	H14	121.6°	120.1°
C15	N16	N17	114.1°	109.0°
C15	N16	HN16	122.9°	125.5°
N17	N16	HN16	123.0°	125.4°
H7	C7	H7A	109.5°	109.5°
H8	C8	H8A	109.5°	109.5°

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°	180.0°
C1	C2	C3	C4	0.2°	0.0°
C2	C1	C6	C5	0.4°	0.1°
C1	C2	C3	H3	179.8°	180.0°
C2	C1	C6	H6	179.6°	180.0°
C6	C1	C2	C3	0.0°	0.0°
C1	C6	C5	C4	0.5°	0.2°
C1	C6	C5	H6	180.0°	180.0°
C6	C1	C2	H2	180.0°	180.0°
C1	C6	C5	H5	179.4°	179.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	C7	179.8°	180.0°
C3	C2	C1	H1	180.0°	179.8°
C3	C4	C5	C7	179.8°	180.0°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C7	C8	22.5°	90.0°
C4	C3	C2	H2	179.9°	180.0°
C3	C4	C5	H5	179.6°	179.9°
C3	C4	C7	H7	142.8°	150.0°
C3	C4	C7	H7A	97.7°	30.0°
C4	C5	C6	H5	180.0°	179.8°
C5	C4	C7	C8	157.7°	89.9°
C5	C4	C3	H3	180.0°	179.9°
C4	C5	C6	H6	179.4°	179.9°
C5	C4	C7	H7	37.4°	30.0°
C5	C4	C7	H7A	82.1°	150.0°
C7	C4	C5	C6	179.5°	179.9°
C4	C7	C8	H7	120.2°	120.0°
C4	C7	C8	H7A	120.2°	120.0°
C4	C7	C8	C9	118.8°	180.0°
C7	C4	C3	H3	0.2°	0.0°
C7	C4	C5	H5	0.6°	0.1°
C4	C7	H7	H7A	119.3°	120.0°
C4	C7	C8	H8	2.2°	60.1°
C4	C7	C8	H8A	120.3°	60.0°
C5	C6	C1	H1	179.6°	179.7°
C7	C8	C9	H8	121.0°	119.9°
C7	C8	C9	H8A	120.9°	120.0°
C7	C8	C9	C10	98.9°	89.9°
C7	C8	C9	N17	81.8°	90.3°
C8	C7	H7	H7A	119.3°	120.1°
C7	C8	H8	H8A	117.1°	120.1°
C8	C9	C10	N17	179.4°	179.8°
C8	C9	C10	C11	0.3°	0.1°
C8	C9	C10	C15	179.5°	180.0°
C8	C9	N17	N16	179.7°	179.8°
C9	C8	C7	H7	121.0°	60.0°
C9	C8	C7	H7A	1.5°	60.0°
C9	C8	H8	H8A	117.1°	120.0°
C9	C10	C11	C15	179.7°	179.9°
C9	C10	C11	C12	178.9°	179.9°
C9	C10	C15	C14	179.7°	180.0°
C9	C10	C15	N16	0.3°	0.0°
C10	C9	N17	N16	0.3°	0.4°
C10	C9	C8	H8	140.2°	30.0°
C10	C9	C8	H8A	22.1°	150.0°
C9	C10	C11	H11	1.1°	0.1°
N17	C9	C10	C11	179.7°	179.7°
N17	C9	C10	C15	0.0°	0.2°
C9	N17	N16	C15	0.5°	0.4°
N17	C9	C8	H8	39.2°	149.7°
N17	C9	C8	H8A	157.3°	29.7°
C9	N17	N16	HN16	179.4°	179.9°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.5°	0.0°
C11	C10	C15	C14	0.1°	0.0°
C11	C10	C15	N16	179.9°	180.0°
C10	C11	C12	H12	179.5°	180.0°
C15	C10	C11	C12	0.8°	0.0°
C10	C15	C14	C13	0.8°	0.0°
C10	C15	C14	N16	180.0°	180.0°
C10	C15	N16	N17	0.5°	0.2°
C15	C10	C11	H11	179.2°	180.0°
C10	C15	C14	H14	179.2°	180.0°
C10	C15	N16	HN16	179.4°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.4°	0.0°
C11	C12	C13	H13	179.6°	179.9°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	1.0°	0.0°
C13	C12	C11	H11	179.5°	180.0°
C12	C13	C14	H14	178.9°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	N16	179.2°	180.0°
C14	C13	C12	H12	179.6°	180.0°
C14	C15	N16	N17	179.4°	179.8°
C15	C14	C13	H13	179.0°	179.9°
C14	C15	N16	HN16	0.6°	0.0°
C15	N16	N17	HN16	180.0°	179.7°
N16	C15	C14	H14	0.8°	0.1°
H1	C1	C2	H2	0.0°	0.3°
H1	C1	C6	H6	0.4°	0.3°
H2	C2	C3	H3	0.2°	0.0°
H5	C5	C6	H6	0.6°	0.1°
H7	C7	C8	H8	118.1°	180.0°
H7	C7	C8	H8A	0.1°	60.0°
H7A	C7	C8	H8	122.4°	59.9°
H7A	C7	C8	H8A	119.5°	180.0°
H11	C11	C12	H12	0.5°	0.0°
H12	C12	C13	H13	0.4°	0.0°
H13	C13	C14	H14	1.0°	0.0°

Release date:	2015-05-13
Definition date:	2015-03-05
Last modified:	2015-05-08
Release status:	REL
Processing site:	EBI
Derived from:	5AKY