I87

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.52Å
C2	N1	sing	1.46Å	1.48Å
N1	C4	sing	1.46Å	1.46Å
N1	S1	sing	1.66Å	1.65Å
O1	S1	doub	1.42Å	1.42Å
S1	N2	sing	1.66Å	1.63Å
S1	O2	doub	1.42Å	1.42Å
N2	C5	sing	1.47Å	1.47Å
N2	C9	sing	1.47Å	1.47Å
C6	C5	sing	1.53Å	1.51Å
C6	O3	sing	1.43Å	1.42Å
C7	C9	sing	1.54Å	1.52Å
C7	O3	sing	1.43Å	1.44Å
C7	C8	sing	1.53Å	1.51Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å
C9	H20	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	111.8°	109.5°
C1	C2	N1	114.3°	109.5°
C2	C1	H12	109.5°	109.4°
C2	C1	H13	109.5°	109.5°
C2	C1	H14	109.5°	109.5°
C1	C2	H15	105.3°	109.5°
C3	C2	N1	113.6°	109.5°
C3	C2	H15	105.3°	109.4°
C2	C3	H16	109.5°	109.5°
C2	C3	H17	109.4°	109.5°
C2	C3	H18	109.5°	109.4°
C2	N1	C4	115.5°	120.0°
C2	N1	S1	122.3°	120.0°
N1	C2	H15	105.7°	109.5°
C4	N1	S1	119.4°	120.0°
N1	C4	H1	109.5°	109.5°
N1	C4	H2	109.5°	109.4°
N1	C4	H3	109.5°	109.5°
N1	S1	O1	107.5°	106.4°
N1	S1	N2	109.7°	107.2°
N1	S1	O2	106.9°	106.4°
O1	S1	N2	106.8°	106.4°
O1	S1	O2	119.3°	123.2°
N2	S1	O2	106.5°	106.4°
S1	N2	C5	115.1°	121.0°
S1	N2	C9	116.1°	120.9°
C5	N2	C9	113.7°	118.1°
N2	C5	C6	108.6°	108.4°
N2	C5	H4	109.7°	109.7°
N2	C5	H5	109.7°	109.6°
N2	C9	C7	108.6°	108.3°
N2	C9	H19	109.7°	109.8°
N2	C9	H20	109.7°	109.7°
C5	C6	O3	111.0°	109.2°
C6	C5	H4	109.7°	109.7°
C6	C5	H5	109.7°	109.7°
C5	C6	H6	109.1°	109.6°
C5	C6	H7	109.1°	109.5°
C6	O3	C7	112.5°	114.2°
O3	C6	H6	109.1°	109.5°
O3	C6	H7	109.1°	109.5°
C9	C7	O3	110.3°	109.2°
C9	C7	C8	112.7°	109.5°
C9	C7	H8	108.7°	109.5°
C7	C9	H19	109.7°	109.7°
C7	C9	H20	109.7°	109.6°
O3	C7	C8	106.3°	109.5°
O3	C7	H8	109.8°	109.5°
C8	C7	H8	108.9°	109.5°
C7	C8	H9	109.5°	109.4°
C7	C8	H10	109.5°	109.5°
C7	C8	H11	109.4°	109.5°
H1	C4	H2	109.4°	109.4°
H1	C4	H3	109.5°	109.5°
H2	C4	H3	109.5°	109.5°
H4	C5	H5	109.5°	109.7°
H6	C6	H7	109.5°	109.6°
H9	C8	H10	109.4°	109.4°
H9	C8	H11	109.5°	109.4°
H10	C8	H11	109.5°	109.5°
H12	C1	H13	109.5°	109.5°
H12	C1	H14	109.4°	109.5°
H13	C1	H14	109.5°	109.5°
H16	C3	H17	109.5°	109.5°
H16	C3	H18	109.5°	109.4°
H17	C3	H18	109.5°	109.5°
H19	C9	H20	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N1	131.1°	120.0°
C1	C2	C3	H15	113.8°	120.0°
C1	C2	N1	H15	115.2°	120.0°
C1	C2	N1	C4	60.9°	60.0°
C1	C2	N1	S1	100.0°	120.3°
C2	C1	H12	H13	120.0°	120.0°
C2	C1	H12	H14	120.0°	120.0°
C2	C1	H13	H14	120.0°	120.0°
C1	C2	C3	H16	180.0°	180.0°
C1	C2	C3	H17	60.0°	59.9°
C1	C2	C3	H18	60.0°	60.0°
C3	C2	N1	H15	114.9°	119.9°
C3	C2	N1	C4	68.9°	60.0°
C3	C2	N1	S1	130.2°	119.7°
C3	C2	C1	H12	180.0°	60.0°
C3	C2	C1	H13	60.0°	60.0°
C3	C2	C1	H14	60.0°	180.0°
C2	C3	H16	H17	120.0°	120.0°
C2	C3	H16	H18	120.0°	119.9°
C2	C3	H17	H18	120.0°	119.9°
C2	N1	C4	S1	161.5°	179.7°
C2	N1	S1	O1	42.2°	23.3°
C2	N1	S1	N2	73.6°	90.3°
C2	N1	S1	O2	171.3°	156.2°
C2	N1	C4	H1	180.0°	89.7°
C2	N1	C4	H2	60.0°	30.3°
C2	N1	C4	H3	60.0°	150.3°
N1	C2	C1	H12	49.3°	60.0°
N1	C2	C1	H13	70.7°	180.0°
N1	C2	C1	H14	169.2°	60.0°
N1	C2	C3	H16	48.9°	60.0°
N1	C2	C3	H17	168.9°	180.0°
N1	C2	C3	H18	71.1°	60.0°
C4	N1	S1	O1	118.0°	156.4°
C4	N1	S1	N2	126.2°	90.0°
C4	N1	S1	O2	11.2°	23.5°
N1	C4	H1	H2	120.0°	119.9°
N1	C4	H1	H3	120.0°	120.1°
N1	C4	H2	H3	120.0°	120.0°
C4	N1	C2	H15	176.2°	180.0°
N1	S1	O1	N2	117.7°	114.1°
N1	S1	O1	O2	121.7°	122.9°
N1	S1	N2	O2	115.3°	113.5°
N1	S1	N2	C5	53.9°	90.0°
N1	S1	N2	C9	169.7°	90.0°
S1	N1	C4	H1	18.5°	90.0°
S1	N1	C4	H2	138.5°	150.0°
S1	N1	C4	H3	101.4°	30.0°
S1	N1	C2	H15	15.3°	0.3°
O1	S1	N2	O2	128.5°	133.0°
O1	S1	N2	C5	170.1°	23.5°
O1	S1	N2	C9	53.5°	156.4°
S1	N2	C5	C9	137.5°	179.9°
S1	N2	C5	C6	167.2°	129.4°
S1	N2	C9	C7	167.7°	129.6°
S1	N2	C5	H4	47.3°	110.7°
S1	N2	C5	H5	73.0°	9.8°
S1	N2	C9	H19	72.4°	9.8°
S1	N2	C9	H20	47.9°	110.8°
O2	S1	N2	C5	61.5°	156.5°
O2	S1	N2	C9	75.0°	23.5°
N2	C5	C6	H4	119.9°	119.8°
N2	C5	C6	H5	119.9°	119.7°
N2	C5	C6	O3	55.6°	52.4°
C5	N2	C9	C7	55.2°	50.5°
N2	C5	H4	H5	120.4°	120.5°
N2	C5	C6	H6	64.6°	67.6°
N2	C5	C6	H7	175.8°	172.3°
C5	N2	C9	H19	64.7°	170.2°
C5	N2	C9	H20	175.1°	69.1°
C9	N2	C5	C6	55.3°	50.6°
N2	C9	C7	H19	119.8°	119.8°
N2	C9	C7	H20	119.9°	119.7°
N2	C9	C7	O3	54.9°	52.2°
N2	C9	C7	C8	173.6°	172.2°
C9	N2	C5	H4	175.2°	69.2°
C9	N2	C5	H5	64.5°	170.3°
N2	C9	C7	H8	65.6°	67.7°
N2	C9	H19	H20	120.4°	120.6°
C5	C6	O3	H6	120.3°	120.0°
C5	C6	O3	H7	120.2°	119.8°
C5	C6	O3	C7	59.6°	62.7°
C6	C5	H4	H5	120.4°	120.5°
C5	C6	H6	H7	119.3°	120.1°
C6	O3	C7	C9	59.0°	62.6°
C6	O3	C7	C8	178.4°	177.5°
O3	C6	C5	H4	175.5°	67.4°
O3	C6	C5	H5	64.3°	172.0°
O3	C6	H6	H7	119.3°	120.1°
C6	O3	C7	H8	60.8°	57.3°
C9	C7	O3	C8	122.5°	120.0°
C9	C7	O3	H8	119.8°	119.9°
C9	C7	C8	H8	120.7°	120.1°
C9	C7	C8	H9	180.0°	60.0°
C9	C7	C8	H10	60.0°	179.9°
C9	C7	C8	H11	60.0°	60.0°
C7	C9	H19	H20	120.4°	120.5°
O3	C7	C8	H8	118.3°	120.1°
C7	O3	C6	H6	60.7°	57.3°
C7	O3	C6	H7	179.8°	177.5°
O3	C7	C8	H9	59.0°	179.8°
O3	C7	C8	H10	61.0°	60.3°
O3	C7	C8	H11	179.0°	59.8°
O3	C7	C9	H19	64.9°	172.0°
O3	C7	C9	H20	174.8°	67.5°
C7	C8	H9	H10	120.0°	120.0°
C7	C8	H9	H11	120.0°	120.0°
C7	C8	H10	H11	120.0°	120.1°
C8	C7	C9	H19	53.8°	68.0°
C8	C7	C9	H20	66.5°	52.5°
H1	C4	H2	H3	120.0°	120.0°
H4	C5	C6	H6	55.3°	172.6°
H4	C5	C6	H7	64.3°	52.4°
H5	C5	C6	H6	175.5°	52.1°
H5	C5	C6	H7	56.0°	68.1°
H8	C7	C8	H9	59.3°	60.1°
H8	C7	C8	H10	179.2°	59.8°
H8	C7	C8	H11	60.7°	179.9°
H8	C7	C9	H19	174.6°	52.1°
H8	C7	C9	H20	54.3°	172.6°
H9	C8	H10	H11	120.0°	120.0°
H12	C1	H13	H14	120.0°	120.0°
H12	C1	C2	H15	66.2°	180.0°
H13	C1	C2	H15	173.8°	60.0°
H14	C1	C2	H15	53.8°	60.0°
H15	C2	C3	H16	66.2°	60.0°
H15	C2	C3	H17	53.8°	60.1°
H15	C2	C3	H18	173.8°	179.9°
H16	C3	H17	H18	120.0°	120.0°

Release date:	2022-02-09
Definition date:	2022-01-21
Last modified:	2022-02-04
Release status:	REL
Processing site:	RCSB
Derived from:	5SDK