I9N

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.36Å	1.37Å
C	C1	doub	1.38Å	1.41Å	Aromatic
S	C1	sing	1.76Å	1.78Å
N	S	sing	1.66Å	1.64Å
N	C2	sing	1.47Å	1.48Å
C2	C3	sing	1.53Å	1.52Å
C3	N1	sing	1.47Å	1.48Å
N1	C4	sing	1.47Å	1.50Å
C4	C5	sing	1.53Å	1.52Å
C5	N	sing	1.47Å	1.48Å
O1	S	doub	1.42Å	1.43Å
O2	S	doub	1.42Å	1.43Å
C1	C6	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.41Å	1.41Å	Aromatic
C8	C9	sing	1.48Å	1.47Å
O3	C9	doub	1.22Å	1.23Å
C10	C8	doub	1.39Å	1.41Å	Aromatic
C	C10	sing	1.40Å	1.40Å	Aromatic
O4	C10	sing	1.36Å	1.35Å
C7	C11	sing	1.48Å	1.48Å
C12	C11	sing	1.48Å	1.48Å
C12	C13	doub	1.41Å	1.40Å	Aromatic
C9	C13	sing	1.48Å	1.48Å
C13	C14	sing	1.39Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.37Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C17	C12	sing	1.39Å	1.39Å	Aromatic
C11	O5	doub	1.22Å	1.22Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C16	H14	sing	1.08Å	1.08Å
C17	H15	sing	1.08Å	1.08Å
N1	H16	sing	1.01Å	1.00Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C15	H13	sing	1.08Å	1.08Å
O4	H11	sing	0.97Å	0.95Å
O	H	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C1	122.2°	119.8°
O	C	C10	119.1°	119.9°
C	O	H	109.5°	114.0°
C	C1	S	121.4°	119.8°
C	C1	C6	120.8°	120.5°
C1	C	C10	118.6°	120.3°
C1	S	N	110.4°	107.2°
C1	S	O1	107.5°	106.4°
C1	S	O2	105.6°	106.3°
S	C1	C6	117.8°	119.7°
S	N	C2	120.8°	120.9°
S	N	C5	117.9°	120.9°
N	S	O1	106.4°	106.4°
N	S	O2	106.9°	106.4°
N	C2	C3	109.2°	108.5°
C2	N	C5	111.9°	118.3°
N	C2	H1	109.5°	109.7°
N	C2	H2	109.5°	109.8°
C2	C3	N1	112.7°	109.4°
C3	C2	H1	109.6°	109.7°
C3	C2	H2	109.5°	109.6°
C2	C3	H3	108.7°	109.4°
C2	C3	H4	108.6°	109.5°
C3	N1	C4	111.2°	111.3°
C3	N1	H16	109.0°	111.0°
N1	C3	H3	108.6°	109.5°
N1	C3	H4	108.7°	109.5°
N1	C4	C5	112.8°	109.3°
N1	C4	H6	108.6°	109.5°
N1	C4	H7	108.7°	109.5°
C4	N1	H16	109.1°	111.0°
C4	C5	N	109.3°	108.5°
C5	C4	H6	108.6°	109.5°
C5	C4	H7	108.6°	109.5°
C4	C5	H8	109.5°	109.6°
C4	C5	H9	109.5°	109.6°
N	C5	H8	109.5°	109.7°
N	C5	H9	109.5°	109.6°
O1	S	O2	120.0°	123.2°
C1	C6	C7	120.9°	120.0°
C1	C6	H10	119.6°	120.0°
C6	C7	C8	119.5°	119.8°
C6	C7	C11	119.4°	120.5°
C7	C6	H10	119.6°	120.0°
C7	C8	C9	120.6°	119.7°
C7	C8	C10	119.3°	119.7°
C8	C7	C11	121.0°	119.7°
C8	C9	O3	121.2°	120.3°
C9	C8	C10	120.1°	120.6°
C8	C9	C13	118.6°	119.2°
O3	C9	C13	120.2°	120.4°
C8	C10	C	120.8°	119.6°
C8	C10	O4	120.4°	120.2°
C	C10	O4	118.8°	120.2°
C10	O4	H11	109.5°	114.0°
C7	C11	C12	117.9°	119.2°
C7	C11	O5	121.2°	120.4°
C11	C12	C13	120.9°	119.7°
C11	C12	C17	119.5°	120.6°
C12	C11	O5	120.9°	120.4°
C12	C13	C9	121.0°	119.7°
C12	C13	C14	119.7°	119.7°
C13	C12	C17	119.5°	119.8°
C9	C13	C14	119.2°	120.6°
C13	C14	C15	119.9°	119.8°
C13	C14	H12	120.1°	120.1°
C14	C15	C16	120.4°	120.5°
C15	C14	H12	120.0°	120.1°
C14	C15	H13	119.8°	119.8°
C15	C16	C17	120.7°	120.5°
C15	C16	H14	119.7°	119.8°
C16	C15	H13	119.8°	119.7°
C16	C17	C12	119.8°	119.8°
C17	C16	H14	119.7°	119.7°
C16	C17	H15	120.1°	120.1°
C12	C17	H15	120.1°	120.1°
H1	C2	H2	109.4°	109.6°
H6	C4	H7	109.4°	109.5°
H8	C5	H9	109.5°	109.8°
H3	C3	H4	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C1	C10	177.8°	179.5°
O	C	C1	S	3.8°	0.1°
O	C	C1	C6	175.0°	180.0°
O	C	C10	C8	175.4°	179.7°
O	C	C10	O4	7.5°	0.3°
C	C1	S	C6	178.9°	179.9°
C	C1	S	N	69.0°	64.9°
C	C1	S	O1	175.4°	178.5°
C	C1	S	O2	46.2°	48.6°
C	C1	C6	C7	1.5°	0.0°
C1	C	C10	C8	2.5°	0.8°
C1	C	C10	O4	174.6°	179.8°
C	C1	C6	H10	178.6°	179.8°
C1	C	O	H	17.0°	90.0°
C1	S	N	O1	116.3°	113.6°
C1	S	N	O2	114.3°	113.5°
C1	S	N	C2	45.0°	90.0°
C1	S	N	C5	171.3°	90.0°
C1	S	O1	O2	120.4°	122.9°
S	C1	C6	C7	179.7°	179.9°
S	C1	C	C10	178.4°	179.4°
S	C1	C6	H10	0.3°	0.3°
S	N	C2	C5	145.6°	180.0°
S	N	C2	C3	149.4°	128.9°
S	N	C5	C4	161.9°	128.8°
N	S	O1	O2	121.3°	123.0°
N	S	C1	C6	112.2°	115.0°
S	N	C2	H1	90.6°	9.1°
S	N	C2	H2	29.4°	111.4°
S	N	C5	H8	78.1°	9.1°
S	N	C5	H9	42.0°	111.4°
N	C2	C3	H1	120.0°	119.8°
N	C2	C3	H2	120.0°	119.9°
N	C2	C3	N1	14.4°	53.8°
C2	N	C5	C4	51.3°	51.2°
C2	N	S	O1	161.4°	23.6°
C2	N	S	O2	69.3°	156.5°
N	C2	H1	H2	120.1°	120.6°
C2	N	C5	H8	68.7°	170.9°
C2	N	C5	H9	171.3°	68.5°
N	C2	C3	H3	134.9°	66.2°
N	C2	C3	H4	106.1°	173.8°
C2	C3	N1	H3	120.5°	119.9°
C2	C3	N1	H4	120.5°	120.0°
C2	C3	N1	C4	43.8°	63.1°
C3	C2	N	C5	65.0°	51.1°
C3	C2	H1	H2	120.1°	120.3°
C2	C3	N1	H16	164.1°	172.7°
C2	C3	H3	H4	118.5°	120.1°
C3	N1	C4	H16	120.3°	124.2°
C3	N1	C4	C5	57.5°	63.1°
N1	C3	C2	H1	105.5°	173.6°
N1	C3	C2	H2	134.4°	66.1°
C3	N1	C4	H6	63.0°	176.9°
C3	N1	C4	H7	178.0°	56.8°
N1	C3	H3	H4	118.5°	120.1°
N1	C4	C5	H6	120.5°	120.0°
N1	C4	C5	H7	120.5°	119.9°
N1	C4	C5	N	9.4°	53.8°
N1	C4	H6	H7	118.5°	120.1°
N1	C4	C5	H8	129.4°	173.5°
N1	C4	C5	H9	110.6°	65.9°
C4	N1	C3	H3	76.7°	56.8°
C4	N1	C3	H4	164.2°	176.9°
C4	C5	N	H8	120.0°	119.7°
C4	C5	N	H9	120.0°	119.7°
C5	C4	H6	H7	118.4°	120.1°
C4	C5	H8	H9	120.1°	120.5°
C5	C4	N1	H16	177.8°	172.8°
C5	N	S	O1	54.9°	156.5°
C5	N	S	O2	74.4°	23.5°
C5	N	C2	H1	55.0°	170.9°
C5	N	C2	H2	175.0°	68.6°
N	C5	C4	H6	111.1°	173.7°
N	C5	C4	H7	129.9°	66.1°
N	C5	H8	H9	120.0°	120.5°
O1	S	C1	C6	3.5°	1.4°
O2	S	C1	C6	132.6°	131.5°
C1	C6	C7	H10	180.0°	179.7°
C1	C6	C7	C8	0.3°	0.3°
C6	C1	C	C10	2.8°	0.5°
C1	C6	C7	C11	178.0°	179.8°
C6	C7	C8	C11	177.7°	180.0°
C6	C7	C8	C9	178.2°	180.0°
C6	C7	C8	C10	0.5°	0.1°
C6	C7	C11	C12	176.2°	166.2°
C6	C7	C11	O5	3.7°	13.7°
C7	C8	C9	C10	178.7°	179.9°
C7	C8	C9	O3	179.4°	166.2°
C7	C8	C10	C	0.9°	0.6°
C7	C8	C10	O4	176.2°	180.0°
C8	C7	C11	C12	1.5°	13.8°
C7	C8	C9	C13	1.4°	13.8°
C8	C7	C11	O5	178.6°	166.3°
C8	C7	C6	H10	179.7°	180.0°
C8	C9	O3	C13	179.2°	180.0°
C9	C8	C10	C	179.6°	179.5°
C9	C8	C10	O4	2.5°	0.1°
C9	C8	C7	C11	0.5°	0.0°
C8	C9	C13	C12	0.2°	13.8°
C8	C9	C13	C14	175.8°	166.2°
O3	C9	C8	C10	1.9°	13.8°
O3	C9	C13	C12	179.4°	166.2°
O3	C9	C13	C14	3.4°	13.8°
C8	C10	C	O4	177.1°	179.4°
C10	C8	C7	C11	178.2°	179.9°
C10	C8	C9	C13	177.3°	166.1°
C8	C10	O4	H11	3.1°	90.0°
C	C10	O4	H11	179.8°	89.4°
C10	C	O	H	160.8°	89.5°
C7	C11	C12	O5	179.8°	179.9°
C7	C11	C12	C13	2.7°	13.8°
C7	C11	C12	C17	173.3°	166.2°
C11	C7	C6	H10	2.0°	0.0°
C11	C12	C13	C17	176.0°	180.0°
C11	C12	C13	C9	1.9°	0.0°
C11	C12	C13	C14	177.9°	180.0°
C11	C12	C17	C16	176.1°	180.0°
C11	C12	C17	H15	3.9°	0.1°
C12	C13	C9	C14	176.0°	180.0°
C12	C13	C14	C15	2.1°	0.0°
C13	C12	C17	C16	0.1°	0.0°
C13	C12	C11	O5	177.4°	166.3°
C12	C13	C14	H12	177.9°	179.9°
C13	C12	C17	H15	179.9°	180.0°
C9	C13	C14	C15	173.9°	180.0°
C9	C13	C12	C17	174.1°	180.0°
C9	C13	C14	H12	6.0°	0.1°
C13	C14	C15	H12	180.0°	179.9°
C13	C14	C15	C16	0.5°	0.0°
C14	C13	C12	C17	1.9°	0.0°
C13	C14	C15	H13	179.5°	180.0°
C14	C15	C16	H13	180.0°	180.0°
C14	C15	C16	C17	1.3°	0.1°
C14	C15	C16	H14	178.7°	180.0°
C15	C16	C17	H14	180.0°	179.9°
C15	C16	C17	C12	1.6°	0.0°
C16	C15	C14	H12	179.5°	179.9°
C15	C16	C17	H15	178.5°	180.0°
C16	C17	C12	H15	180.0°	180.0°
C17	C16	C15	H13	178.7°	180.0°
C17	C12	C11	O5	6.6°	13.7°
C12	C17	C16	H14	178.5°	180.0°
H1	C2	C3	H3	14.9°	53.6°
H1	C2	C3	H4	134.0°	66.4°
H2	C2	C3	H3	105.1°	173.9°
H2	C2	C3	H4	13.9°	53.9°
H6	C4	C5	H8	8.9°	66.5°
H6	C4	C5	H9	128.9°	54.0°
H6	C4	N1	H16	57.3°	52.8°
H7	C4	C5	H8	110.1°	53.6°
H7	C4	C5	H9	10.0°	174.1°
H7	C4	N1	H16	61.7°	67.3°
H12	C14	C15	H13	0.5°	0.1°
H14	C16	C17	H15	1.5°	0.1°
H14	C16	C15	H13	1.3°	0.0°
H16	N1	C3	H3	43.6°	67.3°
H16	N1	C3	H4	75.5°	52.7°

Release date:	2022-03-16
Definition date:	2022-01-24
Last modified:	2022-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	5SCK