9AA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	doub	1.38Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.36Å	Aromatic
C11	C6	sing	1.51Å	1.52Å
C11	C12	sing	1.53Å	1.48Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
O14	C13	doub	1.21Å	1.24Å
C3	O2	sing	1.36Å	1.40Å
C3	C8	doub	1.39Å	1.37Å	Aromatic
C1	O2	sing	1.43Å	1.44Å
C7	C8	sing	1.39Å	1.36Å	Aromatic
C7	O9	sing	1.36Å	1.37Å
C13	C12	sing	1.52Å	1.46Å
C13	N15	sing	1.35Å	1.39Å
O9	C10	sing	1.43Å	1.42Å
C12	O19	sing	1.43Å	1.47Å
C12	N18	sing	1.47Å	1.36Å
N15	C16	sing	1.34Å	1.39Å
N18	C16	sing	1.34Å	1.40Å
C16	S17	doub	1.71Å	1.66Å
C5	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
N15	H12	sing	0.97Å	1.00Å
N18	H13	sing	0.97Å	1.00Å
O19	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	118.4°	120.1°
C5	C4	C3	120.8°	120.1°
C4	C5	H1	120.8°	119.9°
C5	C4	H2	119.6°	119.9°
C5	C6	C11	119.4°	120.0°
C5	C6	C7	120.1°	120.0°
C6	C5	H1	120.8°	120.0°
C4	C3	O2	127.3°	120.1°
C4	C3	C8	120.7°	119.9°
C3	C4	H2	119.6°	120.0°
C6	C11	C12	117.9°	109.5°
C11	C6	C7	120.5°	120.0°
C6	C11	H10	107.4°	109.5°
C6	C11	H11	107.3°	109.5°
C11	C12	C13	111.9°	110.6°
C11	C12	O19	109.0°	110.5°
C11	C12	N18	122.6°	110.7°
C12	C11	H10	107.3°	109.5°
C12	C11	H11	107.3°	109.4°
C6	C7	C8	120.1°	120.0°
C6	C7	O9	114.4°	120.0°
O14	C13	C12	128.3°	127.1°
O14	C13	N15	119.8°	127.2°
O2	C3	C8	111.9°	120.0°
C3	O2	C1	117.2°	116.9°
C3	C8	C7	119.7°	119.9°
C3	C8	H3	120.1°	120.0°
O2	C1	H4	109.5°	109.4°
O2	C1	H5	109.5°	109.4°
O2	C1	H6	109.5°	109.5°
C8	C7	O9	125.3°	120.0°
C7	C8	H3	120.1°	120.1°
C7	O9	C10	115.6°	117.0°
C12	C13	N15	111.9°	105.7°
C13	C12	O19	109.5°	110.7°
C13	C12	N18	101.4°	103.6°
C13	N15	C16	104.3°	111.7°
C13	N15	H12	127.9°	124.2°
O9	C10	H7	109.5°	109.4°
O9	C10	H8	109.4°	109.4°
O9	C10	H9	109.5°	109.5°
O19	C12	N18	101.5°	110.6°
C12	O19	H14	109.5°	114.0°
C12	N18	C16	110.7°	106.7°
C12	N18	H13	124.6°	126.7°
N15	C16	N18	108.1°	112.4°
N15	C16	S17	126.0°	123.8°
C16	N15	H12	127.9°	124.2°
N18	C16	S17	125.8°	123.8°
C16	N18	H13	124.7°	126.7°
H4	C1	H5	109.5°	109.5°
H4	C1	H6	109.5°	109.5°
H5	C1	H6	109.4°	109.5°
H7	C10	H8	109.5°	109.5°
H7	C10	H9	109.4°	109.5°
H8	C10	H9	109.5°	109.5°
H10	C11	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	H1	180.0°	179.7°
C5	C4	C3	H2	180.0°	180.0°
C4	C5	C6	C11	178.7°	180.0°
C4	C5	C6	C7	0.9°	0.0°
C5	C4	C3	O2	176.7°	180.0°
C5	C4	C3	C8	0.2°	0.0°
C6	C5	C4	C3	0.7°	0.0°
C5	C6	C11	C7	177.7°	180.0°
C5	C6	C11	C12	104.7°	95.1°
C5	C6	C7	C8	3.4°	0.0°
C5	C6	C7	O9	179.9°	180.0°
C6	C5	C4	H2	179.3°	179.9°
C5	C6	C11	H10	134.1°	25.0°
C5	C6	C11	H11	16.4°	145.0°
C4	C3	O2	C8	176.8°	180.0°
C4	C3	O2	C1	7.9°	0.0°
C4	C3	C8	C7	2.6°	0.0°
C3	C4	C5	H1	179.3°	179.7°
C4	C3	C8	H3	177.4°	180.0°
C6	C11	C12	H10	121.2°	120.1°
C6	C11	C12	H11	121.2°	120.0°
C11	C6	C7	C8	178.9°	180.0°
C11	C6	C7	O9	2.4°	0.0°
C6	C11	C12	C13	176.9°	180.0°
C6	C11	C12	O19	61.9°	57.1°
C6	C11	C12	N18	56.1°	65.8°
C11	C6	C5	H1	1.3°	0.3°
C6	C11	H10	H11	116.2°	120.0°
C12	C11	C6	C7	77.5°	84.9°
C11	C12	C13	O14	55.3°	61.2°
C11	C12	C13	O19	121.0°	122.8°
C11	C12	C13	N18	132.4°	118.6°
C11	C12	C13	N15	121.9°	118.7°
C11	C12	O19	N18	130.7°	122.9°
C11	C12	N18	C16	107.7°	118.6°
C12	C11	H10	H11	116.2°	119.9°
C11	C12	N18	H13	72.3°	61.4°
C11	C12	O19	H14	180.0°	177.8°
C6	C7	C8	C3	4.2°	0.0°
C6	C7	C8	O9	176.1°	180.0°
C6	C7	O9	C10	179.4°	180.0°
C7	C6	C5	H1	179.1°	179.7°
C6	C7	C8	H3	175.8°	180.0°
C7	C6	C11	H10	43.6°	155.0°
C7	C6	C11	H11	161.3°	35.0°
O14	C13	C12	N15	177.2°	179.8°
O14	C13	C12	O19	65.7°	61.7°
O14	C13	C12	N18	172.3°	179.7°
O14	C13	N15	C16	176.7°	179.8°
O14	C13	N15	H12	3.3°	0.2°
O2	C3	C8	C7	179.7°	180.0°
O2	C3	C4	H2	3.3°	0.1°
O2	C3	C8	H3	0.3°	0.0°
C3	O2	C1	H4	180.0°	180.0°
C3	O2	C1	H5	60.0°	60.1°
C3	O2	C1	H6	60.0°	60.0°
C8	C3	O2	C1	168.9°	180.0°
C3	C8	C7	H3	180.0°	179.9°
C3	C8	C7	O9	179.7°	180.0°
C8	C3	C4	H2	179.8°	179.9°
O2	C1	H4	H5	120.0°	119.9°
O2	C1	H4	H6	120.0°	120.0°
O2	C1	H5	H6	120.0°	120.0°
C8	C7	O9	C10	4.2°	0.1°
O9	C7	C8	H3	0.3°	0.0°
C7	O9	C10	H7	180.0°	180.0°
C7	O9	C10	H8	60.0°	60.1°
C7	O9	C10	H9	60.0°	60.0°
C13	C12	O19	N18	106.6°	114.2°
C12	C13	N15	C16	0.8°	0.1°
C13	C12	N18	C16	17.9°	0.1°
C13	C12	C11	H10	55.7°	59.9°
C13	C12	C11	H11	61.9°	60.0°
C12	C13	N15	H12	179.3°	180.0°
C13	C12	N18	H13	162.1°	180.0°
C13	C12	O19	H14	57.3°	59.3°
N15	C13	C12	O19	117.2°	118.5°
N15	C13	C12	N18	10.5°	0.1°
C13	N15	C16	H12	180.0°	179.9°
C13	N15	C16	N18	11.8°	0.0°
C13	N15	C16	S17	164.8°	179.9°
O9	C10	H7	H8	120.0°	119.9°
O9	C10	H7	H9	120.0°	120.0°
O9	C10	H8	H9	120.0°	120.0°
O19	C12	N18	C16	130.7°	118.5°
O19	C12	C11	H10	176.9°	177.2°
O19	C12	C11	H11	59.3°	62.9°
O19	C12	N18	H13	49.3°	61.4°
C12	N18	C16	N15	19.8°	0.1°
C12	N18	C16	H13	180.0°	179.9°
C12	N18	C16	S17	156.8°	180.0°
N18	C12	C11	H10	65.1°	54.2°
N18	C12	C11	H11	177.3°	174.2°
N18	C12	O19	H14	49.3°	54.9°
N15	C16	N18	S17	176.6°	179.9°
N15	C16	N18	H13	160.2°	180.0°
N18	C16	N15	H12	168.3°	179.9°
S17	C16	N15	H12	15.2°	0.0°
S17	C16	N18	H13	23.2°	0.1°
H1	C5	C4	H2	0.7°	0.3°
H4	C1	H5	H6	120.0°	120.0°
H7	C10	H8	H9	120.0°	120.1°

Release date:	2017-08-30
Definition date:	2017-04-13
Last modified:	2017-08-25
Release status:	REL
Processing site:	RCSB
Derived from:	5VGY