AYJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.44Å
S1	O1	doub	1.42Å	1.43Å
S1	N1	sing	1.66Å	1.66Å
S1	C1	sing	1.81Å	1.75Å
C2	C3	sing	1.51Å	1.51Å
C2	N1	sing	1.46Å	1.47Å
N2	C3	sing	1.35Å	1.33Å
C3	O3	doub	1.21Å	1.23Å
N1	C4	sing	1.47Å	1.49Å
C4	C5	sing	1.53Å	1.52Å
C4	C9	sing	1.53Å	1.52Å
C5	C6	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.52Å
C8	C7	sing	1.53Å	1.52Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
N2	H15	sing	0.97Å	1.00Å
N2	H16	sing	0.97Å	1.00Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O1	118.5°	121.0°
O2	S1	N1	108.2°	104.3°
O2	S1	C1	107.5°	110.5°
O1	S1	N1	107.7°	104.2°
O1	S1	C1	107.9°	110.5°
N1	S1	C1	106.3°	104.5°
S1	N1	C2	116.4°	120.1°
S1	N1	C4	129.2°	120.0°
S1	C1	H10	109.5°	109.5°
S1	C1	H11	109.4°	109.5°
S1	C1	H12	109.5°	109.5°
C3	C2	N1	111.0°	109.5°
C2	C3	N2	116.9°	120.0°
C2	C3	O3	119.1°	120.0°
C3	C2	H13	109.1°	109.5°
C3	C2	H14	109.1°	109.5°
C2	N1	C4	112.4°	120.0°
N1	C2	H13	109.1°	109.5°
N1	C2	H14	109.1°	109.5°
N2	C3	O3	124.0°	120.1°
C3	N2	H15	120.0°	120.1°
C3	N2	H16	120.0°	120.0°
N1	C4	C5	117.3°	109.5°
N1	C4	C9	111.9°	109.5°
N1	C4	H1	106.0°	109.5°
C5	C4	C9	109.4°	109.5°
C4	C5	C6	110.5°	109.5°
C5	C4	H1	105.6°	109.5°
C4	C5	H2	109.2°	109.5°
C4	C5	H3	109.2°	109.5°
C4	C9	C8	110.5°	109.5°
C9	C4	H1	105.7°	109.5°
C4	C9	H17	109.2°	109.5°
C4	C9	H18	109.2°	109.4°
C5	C6	C7	111.8°	109.4°
C6	C5	H2	109.2°	109.5°
C6	C5	H3	109.2°	109.5°
C5	C6	H4	108.9°	109.5°
C5	C6	H5	108.9°	109.4°
C9	C8	C7	111.3°	109.4°
C9	C8	H8	109.0°	109.5°
C9	C8	H9	109.0°	109.5°
C8	C9	H17	109.2°	109.5°
C8	C9	H18	109.2°	109.5°
C6	C7	C8	111.4°	109.5°
C7	C6	H4	108.9°	109.5°
C7	C6	H5	108.9°	109.5°
C6	C7	H6	109.0°	109.4°
C6	C7	H7	109.0°	109.5°
C8	C7	H6	109.0°	109.5°
C8	C7	H7	109.0°	109.5°
C7	C8	H8	109.0°	109.4°
C7	C8	H9	109.0°	109.5°
H2	C5	H3	109.5°	109.5°
H4	C6	H5	109.5°	109.5°
H6	C7	H7	109.4°	109.4°
H8	C8	H9	109.5°	109.5°
H10	C1	H11	109.5°	109.5°
H10	C1	H12	109.5°	109.5°
H11	C1	H12	109.5°	109.4°
H13	C2	H14	109.5°	109.4°
H15	N2	H16	120.0°	119.9°
H17	C9	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O1	N1	123.2°	116.8°
O2	S1	O1	C1	122.4°	131.5°
O2	S1	N1	C1	115.3°	116.1°
O2	S1	N1	C2	9.1°	158.1°
O2	S1	N1	C4	153.4°	22.2°
O2	S1	C1	H10	180.0°	76.7°
O2	S1	C1	H11	60.0°	43.3°
O2	S1	C1	H12	60.0°	163.2°
O1	S1	N1	C1	115.5°	116.0°
O1	S1	N1	C2	138.3°	30.3°
O1	S1	N1	C4	24.1°	150.1°
O1	S1	C1	H10	51.1°	60.0°
O1	S1	C1	H11	68.9°	180.0°
O1	S1	C1	H12	171.1°	60.0°
S1	N1	C2	C3	94.5°	95.3°
S1	N1	C2	C4	165.4°	179.7°
S1	N1	C4	C5	8.7°	120.0°
S1	N1	C4	C9	119.1°	120.0°
S1	N1	C4	H1	126.2°	0.0°
N1	S1	C1	H10	64.3°	171.6°
N1	S1	C1	H11	175.8°	68.4°
N1	S1	C1	H12	55.7°	51.6°
S1	N1	C2	H13	145.3°	24.7°
S1	N1	C2	H14	25.7°	144.6°
C1	S1	N1	C2	106.2°	85.8°
C1	S1	N1	C4	91.3°	93.9°
S1	C1	H10	H11	120.0°	120.0°
S1	C1	H10	H12	120.0°	120.0°
S1	C1	H11	H12	120.0°	120.0°
C3	C2	N1	H13	120.2°	120.0°
C3	C2	N1	H14	120.2°	120.0°
C2	C3	N2	O3	179.1°	179.9°
C3	C2	N1	C4	100.1°	85.0°
C3	C2	H13	H14	119.3°	120.0°
C2	C3	N2	H15	179.2°	0.1°
C2	C3	N2	H16	0.9°	180.0°
N1	C2	C3	N2	160.8°	179.9°
N1	C2	C3	O3	18.3°	0.0°
C2	N1	C4	C5	154.4°	60.3°
C2	N1	C4	C9	77.9°	59.7°
C2	N1	C4	H1	36.8°	179.7°
N1	C2	H13	H14	119.3°	120.0°
N2	C3	C2	H13	40.6°	60.0°
N2	C3	C2	H14	78.9°	60.0°
C3	N2	H15	H16	180.0°	180.0°
O3	C3	C2	H13	138.6°	120.0°
O3	C3	C2	H14	101.9°	120.1°
O3	C3	N2	H15	0.0°	180.0°
O3	C3	N2	H16	180.0°	0.0°
N1	C4	C5	C9	128.9°	120.0°
N1	C4	C5	H1	117.8°	120.0°
N1	C4	C9	H1	114.9°	120.0°
N1	C4	C5	C6	172.7°	180.0°
N1	C4	C9	C8	169.0°	180.0°
N1	C4	C5	H2	52.5°	60.0°
N1	C4	C5	H3	67.2°	60.0°
C4	N1	C2	H13	20.1°	155.0°
C4	N1	C2	H14	139.7°	35.0°
N1	C4	C9	H17	70.8°	60.0°
N1	C4	C9	H18	48.8°	60.0°
C5	C4	C9	H1	113.3°	120.0°
C4	C5	C6	H2	120.1°	120.0°
C4	C5	C6	H3	120.2°	120.0°
C5	C4	C9	C8	59.2°	60.0°
C4	C5	C6	C7	56.1°	60.0°
C4	C5	H2	H3	119.5°	120.0°
C4	C5	C6	H4	64.2°	60.0°
C4	C5	C6	H5	176.4°	180.0°
C5	C4	C9	H17	61.0°	60.0°
C5	C4	C9	H18	179.3°	180.0°
C9	C4	C5	C6	58.4°	60.0°
C4	C9	C8	H17	120.2°	120.0°
C4	C9	C8	H18	120.1°	120.0°
C4	C9	C8	C7	57.2°	60.0°
C9	C4	C5	H2	178.6°	180.0°
C9	C4	C5	H3	61.7°	60.0°
C4	C9	C8	H8	177.5°	59.9°
C4	C9	C8	H9	63.1°	180.0°
C4	C9	H17	H18	119.5°	119.9°
C5	C6	C7	H4	120.3°	120.0°
C5	C6	C7	H5	120.3°	120.0°
C5	C6	C7	C8	53.6°	60.0°
C6	C5	C4	H1	54.9°	60.0°
C6	C5	H2	H3	119.5°	120.0°
C5	C6	H4	H5	118.9°	120.0°
C5	C6	C7	H6	173.8°	180.0°
C5	C6	C7	H7	66.7°	60.0°
C9	C8	C7	C6	54.0°	60.0°
C9	C8	C7	H8	120.3°	119.9°
C9	C8	C7	H9	120.3°	120.0°
C8	C9	C4	H1	54.1°	60.0°
C9	C8	C7	H6	174.3°	180.0°
C9	C8	C7	H7	66.3°	60.0°
C9	C8	H8	H9	119.2°	120.0°
C8	C9	H17	H18	119.5°	120.0°
C6	C7	C8	H6	120.3°	120.0°
C6	C7	C8	H7	120.3°	120.1°
C7	C6	C5	H2	176.2°	180.0°
C7	C6	C5	H3	64.1°	60.0°
C7	C6	H4	H5	118.9°	120.1°
C6	C7	H6	H7	119.1°	120.0°
C6	C7	C8	H8	174.3°	59.9°
C6	C7	C8	H9	66.3°	180.0°
C8	C7	C6	H4	66.8°	59.9°
C8	C7	C6	H5	173.9°	180.0°
C8	C7	H6	H7	119.1°	120.0°
C7	C8	H8	H9	119.2°	120.0°
C7	C8	C9	H17	63.0°	60.0°
C7	C8	C9	H18	177.4°	180.0°
H1	C4	C5	H2	65.3°	60.0°
H1	C4	C5	H3	175.1°	180.0°
H1	C4	C9	H17	174.3°	180.0°
H1	C4	C9	H18	66.0°	60.0°
H2	C5	C6	H4	55.9°	60.0°
H2	C5	C6	H5	63.4°	60.0°
H3	C5	C6	H4	175.6°	180.0°
H3	C5	C6	H5	56.2°	60.0°
H4	C6	C7	H6	53.5°	60.1°
H4	C6	C7	H7	172.9°	NaN°
H5	C6	C7	H6	65.8°	60.0°
H5	C6	C7	H7	53.6°	59.9°
H6	C7	C8	H8	65.4°	60.1°
H6	C7	C8	H9	54.0°	60.0°
H7	C7	C8	H8	54.0°	180.0°
H7	C7	C8	H9	173.4°	60.0°
H8	C8	C9	H17	57.3°	180.0°
H8	C8	C9	H18	62.4°	60.0°
H9	C8	C9	H17	176.8°	60.0°
H9	C8	C9	H18	57.1°	60.0°
H10	C1	H11	H12	120.0°	120.0°

Release date:	2018-08-08
Definition date:	2017-07-28
Last modified:	2018-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	5Q1Y