S2J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C6	doub	1.21Å	1.24Å
C6	N3	sing	1.33Å	1.33Å
C6	C7	sing	1.50Å	1.52Å
C10	O4	sing	1.45Å	1.45Å
C8	C9	sing	1.51Å	1.50Å
C8	C7	sing	1.53Å	1.53Å
N3	C5	sing	1.46Å	1.46Å
C9	O4	sing	1.34Å	1.33Å
C9	O3	doub	1.21Å	1.20Å
C7	N2	sing	1.47Å	1.47Å
C5	C4	sing	1.53Å	1.50Å
N2	C4	sing	1.47Å	1.46Å
N2	C3	sing	1.35Å	1.37Å
N1	C3	sing	1.35Å	1.36Å
N1	C2	sing	1.47Å	1.46Å
C3	O1	doub	1.21Å	1.23Å
C1	C2	sing	1.53Å	1.50Å
N1	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C4	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	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
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C6	N3	121.8°	118.5°
O2	C6	C7	119.6°	118.5°
N3	C6	C7	118.6°	123.0°
C6	N3	C5	127.9°	124.6°
C6	N3	H2	116.1°	117.7°
C6	C7	C8	110.2°	109.6°
C6	C7	N2	109.4°	108.9°
C6	C7	H7	107.9°	109.5°
C10	O4	C9	116.7°	117.0°
O4	C10	H10	109.5°	109.5°
O4	C10	H11	109.5°	109.4°
O4	C10	H12	109.5°	109.5°
C9	C8	C7	116.3°	109.5°
C8	C9	O4	112.2°	120.0°
C8	C9	O3	124.6°	120.0°
C9	C8	H8	107.7°	109.5°
C9	C8	H9	107.7°	109.5°
C8	C7	N2	112.9°	109.6°
C8	C7	H7	107.8°	109.7°
C7	C8	H8	107.8°	109.5°
C7	C8	H9	107.7°	109.5°
N3	C5	C4	110.1°	110.8°
C5	N3	H2	116.1°	117.7°
N3	C5	H5	109.3°	109.2°
N3	C5	H6	109.3°	109.2°
O4	C9	O3	123.1°	120.0°
C7	N2	C4	114.3°	117.4°
C7	N2	C3	126.6°	121.3°
N2	C7	H7	108.6°	109.5°
C5	C4	N2	107.8°	108.4°
C5	C4	H3	109.9°	109.7°
C5	C4	H4	109.9°	109.7°
C4	C5	H5	109.3°	109.2°
C4	C5	H6	109.3°	109.2°
C4	N2	C3	118.8°	121.3°
N2	C4	H3	109.9°	109.9°
N2	C4	H4	109.9°	109.4°
N2	C3	N1	118.6°	120.0°
N2	C3	O1	119.7°	120.0°
C3	N1	C2	121.9°	120.0°
N1	C3	O1	121.7°	120.0°
C3	N1	H1	119.0°	120.0°
N1	C2	C1	112.2°	109.5°
C2	N1	H1	119.1°	120.0°
N1	C2	H16	108.8°	109.5°
N1	C2	H17	108.8°	109.4°
C2	C1	H13	109.5°	109.5°
C2	C1	H14	109.5°	109.5°
C2	C1	H15	109.5°	109.5°
C1	C2	H16	108.8°	109.5°
C1	C2	H17	108.8°	109.5°
H3	C4	H4	109.5°	109.7°
H5	C5	H6	109.5°	109.2°
H8	C8	H9	109.5°	109.5°
H10	C10	H11	109.5°	109.4°
H10	C10	H12	109.5°	109.5°
H11	C10	H12	109.5°	109.5°
H13	C1	H14	109.4°	109.4°
H13	C1	H15	109.5°	109.4°
H14	C1	H15	109.5°	109.5°
H16	C2	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C6	N3	C7	179.3°	179.9°
O2	C6	C7	C8	69.3°	47.4°
O2	C6	N3	C5	177.0°	175.7°
O2	C6	C7	N2	166.1°	167.3°
O2	C6	N3	H2	3.0°	4.7°
O2	C6	C7	H7	48.1°	73.0°
N3	C6	C7	C8	111.4°	132.5°
C6	N3	C5	H2	180.0°	179.7°
N3	C6	C7	N2	13.3°	12.7°
C6	N3	C5	C4	13.0°	21.6°
C6	N3	C5	H5	133.1°	98.7°
C6	N3	C5	H6	107.1°	141.9°
N3	C6	C7	H7	131.2°	107.1°
C6	C7	C8	C9	173.9°	157.5°
C6	C7	C8	N2	122.6°	119.4°
C6	C7	C8	H7	117.5°	120.3°
C7	C6	N3	C5	3.7°	4.3°
C6	C7	N2	H7	117.5°	119.8°
C6	C7	N2	C4	49.4°	42.6°
C6	C7	N2	C3	124.8°	137.3°
C7	C6	N3	H2	176.3°	175.4°
C6	C7	C8	H8	65.1°	37.5°
C6	C7	C8	H9	52.9°	82.5°
C10	O4	C9	C8	117.9°	180.0°
C10	O4	C9	O3	61.7°	0.1°
O4	C10	H10	H11	120.0°	119.9°
O4	C10	H10	H12	120.0°	120.1°
O4	C10	H11	H12	120.0°	120.0°
C9	C8	C7	H8	121.0°	120.0°
C9	C8	C7	H9	121.0°	120.0°
C8	C9	O4	O3	179.6°	180.0°
C9	C8	C7	N2	63.5°	83.1°
C9	C8	C7	H7	56.4°	37.2°
C9	C8	H8	H9	116.9°	120.0°
C7	C8	C9	O4	39.0°	174.0°
C7	C8	C9	O3	141.4°	6.0°
C8	C7	N2	H7	119.4°	120.4°
C8	C7	N2	C4	73.6°	162.4°
C8	C7	N2	C3	112.1°	17.4°
C7	C8	H8	H9	116.9°	120.0°
N3	C5	C4	H5	120.1°	120.3°
N3	C5	C4	H6	120.1°	120.3°
N3	C5	C4	N2	45.0°	46.4°
N3	C5	C4	H3	74.7°	166.4°
N3	C5	C4	H4	164.7°	73.0°
N3	C5	H5	H6	119.7°	119.4°
O4	C9	C8	H8	160.0°	66.0°
O4	C9	C8	H9	82.0°	54.0°
C9	O4	C10	H10	180.0°	60.1°
C9	O4	C10	H11	60.0°	180.0°
C9	O4	C10	H12	60.0°	60.0°
O3	C9	C8	H8	20.4°	114.0°
O3	C9	C8	H9	97.6°	126.0°
C7	N2	C4	C5	67.2°	61.2°
C7	N2	C4	C3	174.7°	179.8°
C7	N2	C3	N1	6.4°	174.7°
C7	N2	C3	O1	175.4°	5.3°
C7	N2	C4	H3	52.5°	178.9°
C7	N2	C4	H4	173.0°	58.4°
N2	C7	C8	H8	57.5°	156.9°
N2	C7	C8	H9	175.6°	36.9°
C5	C4	N2	H3	119.7°	119.9°
C5	C4	N2	H4	119.7°	119.6°
C5	C4	N2	C3	107.5°	118.6°
C4	C5	N3	H2	167.0°	158.1°
C5	C4	H3	H4	120.8°	120.6°
C4	C5	H5	H6	119.7°	119.3°
C4	N2	C3	N1	167.5°	5.1°
C4	N2	C3	O1	10.6°	174.9°
N2	C4	H3	H4	120.7°	120.3°
N2	C4	C5	H5	165.1°	73.9°
N2	C4	C5	H6	75.1°	166.7°
C4	N2	C7	H7	167.0°	77.2°
N2	C3	N1	O1	178.1°	180.0°
N2	C3	N1	C2	173.3°	174.9°
N2	C3	N1	H1	6.7°	4.8°
C3	N2	C4	H3	132.8°	1.3°
C3	N2	C4	H4	12.3°	121.7°
C3	N2	C7	H7	7.3°	103.0°
C3	N1	C2	H1	180.0°	179.6°
C3	N1	C2	C1	124.0°	180.0°
C3	N1	C2	H16	3.5°	60.0°
C3	N1	C2	H17	115.6°	60.0°
C2	N1	C3	O1	8.5°	5.2°
N1	C2	C1	H16	120.4°	120.0°
N1	C2	C1	H17	120.4°	120.0°
N1	C2	C1	H13	180.0°	60.0°
N1	C2	C1	H14	60.0°	60.0°
N1	C2	C1	H15	60.0°	180.0°
N1	C2	H16	H17	118.7°	120.0°
O1	C3	N1	H1	171.4°	175.2°
C1	C2	N1	H1	56.0°	0.3°
C2	C1	H13	H14	120.0°	120.0°
C2	C1	H13	H15	120.0°	120.0°
C2	C1	H14	H15	120.0°	120.1°
C1	C2	H16	H17	118.8°	120.1°
H1	N1	C2	H16	176.5°	119.6°
H1	N1	C2	H17	64.4°	120.3°
H2	N3	C5	H5	46.9°	81.6°
H2	N3	C5	H6	72.9°	37.8°
H3	C4	C5	H5	45.4°	46.0°
H3	C4	C5	H6	165.2°	73.3°
H4	C4	C5	H5	75.2°	166.7°
H4	C4	C5	H6	44.6°	47.3°
H7	C7	C8	H8	177.4°	82.8°
H7	C7	C8	H9	64.6°	157.2°
H10	C10	H11	H12	120.0°	120.0°
H13	C1	H14	H15	120.0°	119.9°
H13	C1	C2	H16	59.6°	180.0°
H13	C1	C2	H17	59.6°	60.0°
H14	C1	C2	H16	179.6°	60.0°
H14	C1	C2	H17	60.4°	179.9°
H15	C1	C2	H16	60.4°	60.1°
H15	C1	C2	H17	179.6°	60.0°

Release date:	2020-07-01
Definition date:	2020-03-03
Last modified:	2020-06-26
Release status:	REL
Processing site:	RCSB
Derived from:	5R5K