21X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S15	C14	sing	1.70Å	1.71Å	Aromatic
S15	C16	sing	1.76Å	1.72Å	Aromatic
C14	C13	doub	1.34Å	1.38Å	Aromatic
C16	N22	sing	1.35Å	1.36Å
C16	C17	doub	1.39Å	1.39Å	Aromatic
N22	C21	doub	1.30Å	1.30Å
C13	C17	sing	1.46Å	1.44Å	Aromatic
C13	C11	sing	1.47Å	1.47Å
O12	C11	doub	1.22Å	1.22Å
C17	C18	sing	1.43Å	1.45Å
C21	N20	sing	1.36Å	1.39Å
C11	N10	sing	1.35Å	1.34Å
C18	N20	sing	1.35Å	1.40Å
C18	O19	doub	1.22Å	1.23Å
N10	C9	sing	1.47Å	1.45Å
C9	C3	sing	1.51Å	1.50Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.38Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C6	C7	sing	1.51Å	1.50Å
C6	C1	doub	1.38Å	1.38Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C7	N8	sing	1.47Å	1.45Å
C1	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
N20	H11	sing	0.97Å	1.00Å
N8	H12	sing	1.01Å	1.00Å
N8	H13	sing	1.01Å	1.00Å
N10	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	S15	C16	90.7°	93.0°
S15	C14	C13	114.5°	112.0°
S15	C14	H5	122.7°	124.0°
S15	C16	N22	119.1°	130.8°
S15	C16	C17	112.3°	109.7°
C14	C13	C17	109.8°	113.9°
C14	C13	C11	116.9°	123.0°
C13	C14	H5	122.7°	124.0°
N22	C16	C17	128.6°	119.5°
C16	N22	C21	113.6°	121.6°
C16	C17	C13	112.7°	111.3°
C16	C17	C18	116.5°	118.1°
N22	C21	N20	123.9°	121.9°
N22	C21	H6	118.0°	119.1°
C17	C13	C11	133.3°	123.0°
C13	C17	C18	130.8°	130.6°
C13	C11	O12	118.4°	119.9°
C13	C11	N10	118.4°	120.0°
O12	C11	N10	123.2°	120.0°
C17	C18	N20	113.4°	118.6°
C17	C18	O19	123.7°	120.7°
C21	N20	C18	124.1°	120.3°
N20	C21	H6	118.1°	119.1°
C21	N20	H11	118.0°	119.8°
C11	N10	C9	123.5°	120.0°
C11	N10	H15	118.2°	120.0°
N20	C18	O19	122.9°	120.7°
C18	N20	H11	118.0°	119.9°
N10	C9	C3	111.9°	109.5°
N10	C9	H9	108.9°	109.5°
N10	C9	H10	108.9°	109.4°
C9	N10	H15	118.2°	120.0°
C9	C3	C4	119.7°	120.0°
C9	C3	C2	121.6°	120.0°
C3	C9	H9	108.8°	109.5°
C3	C9	H10	108.9°	109.4°
C5	C4	C3	121.2°	120.0°
C4	C5	C6	120.0°	120.0°
C4	C5	H2	120.0°	120.0°
C5	C4	H4	119.4°	120.0°
C4	C3	C2	118.7°	120.0°
C3	C4	H4	119.4°	120.0°
C5	C6	C7	119.6°	120.0°
C5	C6	C1	119.3°	120.0°
C6	C5	H2	120.0°	120.0°
C3	C2	C1	120.2°	120.0°
C3	C2	H3	119.9°	120.0°
C7	C6	C1	121.1°	120.0°
C6	C7	N8	113.6°	109.5°
C6	C7	H7	108.4°	109.5°
C6	C7	H8	108.4°	109.5°
C6	C1	C2	120.5°	120.0°
C6	C1	H1	119.7°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	H3	119.9°	120.0°
N8	C7	H7	108.4°	109.5°
N8	C7	H8	108.4°	109.5°
C7	N8	H12	109.5°	111.1°
C7	N8	H13	109.4°	111.0°
H7	C7	H8	109.5°	109.4°
H9	C9	H10	109.5°	109.5°
H12	N8	H13	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S15	C14	C13	H5	180.0°	179.8°
C14	S15	C16	N22	179.8°	179.8°
C14	S15	C16	C17	0.4°	0.2°
S15	C14	C13	C17	0.5°	0.2°
S15	C14	C13	C11	179.4°	179.7°
C16	S15	C14	C13	0.1°	0.0°
S15	C16	N22	C17	179.8°	180.0°
S15	C16	N22	C21	179.6°	180.0°
S15	C16	C17	C13	0.8°	0.4°
S15	C16	C17	C18	179.7°	180.0°
C16	S15	C14	H5	179.9°	179.8°
C14	C13	C17	C16	0.8°	0.4°
C14	C13	C17	C11	178.7°	180.0°
C14	C13	C11	O12	1.2°	180.0°
C14	C13	C17	C18	179.8°	180.0°
C14	C13	C11	N10	178.5°	0.0°
N22	C16	C17	C13	179.4°	179.6°
N22	C16	C17	C18	0.1°	0.0°
C16	N22	C21	N20	0.5°	0.5°
C16	N22	C21	H6	179.5°	179.5°
C17	C16	N22	C21	0.2°	0.0°
C16	C17	C13	C18	179.4°	179.5°
C16	C17	C13	C11	179.5°	179.5°
C16	C17	C18	N20	0.2°	0.5°
C16	C17	C18	O19	179.6°	179.6°
N22	C21	N20	H6	180.0°	179.1°
N22	C21	N20	C18	0.7°	1.0°
N22	C21	N20	H11	179.3°	180.0°
C17	C13	C11	O12	177.4°	0.1°
C17	C13	C11	N10	3.0°	180.0°
C13	C17	C18	N20	179.1°	180.0°
C13	C17	C18	O19	1.1°	0.1°
C17	C13	C14	H5	179.5°	180.0°
C13	C11	O12	N10	179.7°	179.9°
C11	C13	C17	C18	1.1°	0.0°
C13	C11	N10	C9	169.1°	180.0°
C11	C13	C14	H5	0.5°	0.1°
C13	C11	N10	H15	11.0°	0.1°
O12	C11	N10	C9	11.3°	0.0°
O12	C11	N10	H15	168.7°	180.0°
C17	C18	N20	C21	0.6°	1.0°
C17	C18	N20	O19	179.8°	179.9°
C17	C18	N20	H11	179.4°	180.0°
C21	N20	C18	H11	180.0°	179.0°
C21	N20	C18	O19	179.2°	179.1°
C11	N10	C9	H15	180.0°	180.0°
C11	N10	C9	C3	105.3°	180.0°
C11	N10	C9	H9	134.3°	60.0°
C11	N10	C9	H10	15.1°	60.0°
C18	N20	C21	H6	179.2°	180.0°
O19	C18	N20	H11	0.8°	0.1°
N10	C9	C3	H9	120.4°	120.0°
N10	C9	C3	H10	120.4°	119.9°
N10	C9	C3	C4	115.4°	90.0°
N10	C9	C3	C2	64.6°	89.7°
N10	C9	H9	H10	118.9°	120.0°
C9	C3	C4	C5	179.3°	180.0°
C9	C3	C4	C2	179.9°	179.7°
C9	C3	C2	C1	178.7°	179.7°
C9	C3	C2	H3	1.3°	0.3°
C9	C3	C4	H4	0.7°	0.3°
C3	C9	H9	H10	118.9°	120.0°
C3	C9	N10	H15	74.7°	0.0°
C5	C4	C3	H4	180.0°	179.7°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	C2	0.7°	0.3°
C4	C5	C6	C7	178.3°	180.0°
C4	C5	C6	C1	0.4°	0.0°
C3	C4	C5	C6	0.1°	0.3°
C4	C3	C2	C1	1.2°	0.0°
C3	C4	C5	H2	179.9°	179.7°
C4	C3	C2	H3	178.8°	180.0°
C4	C3	C9	H9	124.3°	150.0°
C4	C3	C9	H10	5.0°	30.0°
C5	C6	C7	C1	178.7°	180.0°
C5	C6	C1	C2	0.1°	0.2°
C5	C6	C7	N8	95.7°	90.0°
C5	C6	C1	H1	179.9°	180.0°
C6	C5	C4	H4	179.9°	180.0°
C5	C6	C7	H7	24.9°	150.0°
C5	C6	C7	H8	143.7°	30.0°
C3	C2	C1	C6	0.9°	0.2°
C3	C2	C1	H3	180.0°	180.0°
C3	C2	C1	H1	179.1°	180.0°
C2	C3	C4	H4	179.3°	180.0°
C2	C3	C9	H9	55.8°	30.3°
C2	C3	C9	H10	175.0°	150.3°
C7	C6	C1	C2	178.8°	179.7°
C6	C7	N8	H7	120.6°	120.0°
C6	C7	N8	H8	120.6°	120.0°
C7	C6	C1	H1	1.2°	0.1°
C7	C6	C5	H2	1.7°	0.0°
C6	C7	H7	H8	118.1°	120.0°
C6	C7	N8	H12	180.0°	180.0°
C6	C7	N8	H13	60.0°	56.0°
C6	C1	C2	H1	180.0°	179.8°
C1	C6	C7	N8	85.6°	90.0°
C1	C6	C5	H2	179.5°	180.0°
C6	C1	C2	H3	179.1°	179.8°
C1	C6	C7	H7	153.8°	30.1°
C1	C6	C7	H8	35.0°	150.0°
N8	C7	H7	H8	118.1°	120.0°
C7	N8	H12	H13	120.0°	123.9°
H1	C1	C2	H3	0.9°	0.0°
H2	C5	C4	H4	0.2°	0.0°
H6	C21	N20	H11	0.8°	1.0°
H7	C7	N8	H12	59.3°	60.0°
H7	C7	N8	H13	179.4°	176.0°
H8	C7	N8	H12	59.4°	59.9°
H8	C7	N8	H13	60.6°	64.1°
H9	C9	N10	H15	45.6°	120.1°
H10	C9	N10	H15	164.9°	119.9°

Release date:	2013-09-04
Definition date:	2013-08-22
Last modified:	2013-08-30
Release status:	REL
Processing site:	RCSB
Derived from:	4MCC