OKC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C8	sing	1.47Å	1.49Å
N	C7	sing	1.47Å	1.53Å
C8	C9	sing	1.53Å	1.53Å
C7	C6	sing	1.53Å	1.54Å
C9	C5	sing	1.53Å	1.55Å
C6	C5	sing	1.53Å	1.50Å
C5	C4	sing	1.51Å	1.48Å
C4	C10	doub	1.38Å	1.35Å	Aromatic
C4	C3	sing	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.41Å	Aromatic
C3	C2	doub	1.38Å	1.41Å	Aromatic
C11	C1	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.39Å	1.37Å	Aromatic
N3	N2	sing	1.28Å	1.29Å	Aromatic
N3	N4	doub	1.29Å	1.30Å	Aromatic
C1	C	sing	1.48Å	1.46Å
N2	C17	doub	1.32Å	1.36Å	Aromatic
N4	N5	sing	1.41Å	1.37Å	Aromatic
C17	N5	sing	1.36Å	1.37Å	Aromatic
C17	C16	sing	1.48Å	1.48Å
C	C16	doub	1.41Å	1.42Å	Aromatic
C	C12	sing	1.39Å	1.40Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.34Å	Aromatic
O	S	doub	1.42Å	1.46Å
C15	C14	doub	1.38Å	1.45Å	Aromatic
C15	S	sing	1.76Å	1.76Å
C13	C14	sing	1.38Å	1.39Å	Aromatic
S	N1	sing	1.66Å	1.65Å
S	O1	doub	1.42Å	1.39Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C14	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
N5	H6	sing	0.97Å	1.00Å
C11	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
N	H16	sing	1.01Å	1.00Å
C7	H18	sing	1.09Å	1.10Å
C7	H19	sing	1.09Å	1.10Å
C6	H20	sing	1.09Å	1.10Å
C6	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N	C7	113.8°	111.2°
N	C8	C9	109.8°	109.5°
N	C8	H14	109.4°	109.5°
N	C8	H15	109.4°	109.5°
C8	N	H16	108.4°	110.9°
N	C7	C6	113.4°	109.6°
C7	N	H16	108.4°	111.0°
N	C7	H18	108.5°	109.5°
N	C7	H19	108.5°	109.5°
C8	C9	C5	111.7°	109.3°
C8	C9	H12	108.9°	109.5°
C8	C9	H13	108.9°	109.5°
C9	C8	H14	109.4°	109.5°
C9	C8	H15	109.4°	109.5°
C7	C6	C5	110.2°	109.3°
C6	C7	H18	108.5°	109.4°
C6	C7	H19	108.5°	109.4°
C7	C6	H20	109.3°	109.5°
C7	C6	H21	109.3°	109.5°
C9	C5	C6	113.6°	109.2°
C9	C5	C4	113.9°	109.5°
C9	C5	H11	106.2°	109.5°
C5	C9	H12	108.9°	109.5°
C5	C9	H13	108.9°	109.5°
C6	C5	C4	108.9°	109.5°
C6	C5	H11	106.8°	109.5°
C5	C6	H20	109.3°	109.4°
C5	C6	H21	109.3°	109.6°
C5	C4	C10	120.7°	119.9°
C5	C4	C3	122.0°	119.8°
C4	C5	H11	106.9°	109.5°
C10	C4	C3	117.3°	120.3°
C4	C10	C11	122.0°	120.1°
C4	C10	H8	119.0°	119.9°
C4	C3	C2	121.5°	120.1°
C4	C3	H9	119.2°	120.0°
C10	C11	C1	120.3°	119.9°
C10	C11	H7	119.9°	120.0°
C11	C10	H8	119.0°	120.0°
C3	C2	C1	120.0°	119.8°
C2	C3	H9	119.3°	119.9°
C3	C2	H10	120.0°	120.0°
C11	C1	C2	119.0°	119.7°
C11	C1	C	117.6°	120.2°
C1	C11	H7	119.9°	120.0°
C2	C1	C	123.4°	120.1°
C1	C2	H10	120.0°	120.1°
N2	N3	N4	113.3°	110.4°
N3	N2	C17	103.7°	110.5°
N3	N4	N5	109.1°	106.9°
C1	C	C16	121.2°	120.2°
C1	C	C12	119.6°	120.2°
N2	C17	N5	111.9°	107.0°
N2	C17	C16	123.2°	126.5°
N4	N5	C17	101.9°	105.2°
N4	N5	H6	129.0°	127.4°
N5	C17	C16	124.5°	126.5°
C17	N5	H6	129.1°	127.4°
C17	C16	C	117.3°	120.2°
C17	C16	C15	123.5°	120.2°
C16	C	C12	119.2°	119.6°
C	C16	C15	119.1°	119.6°
C	C12	C13	121.8°	120.0°
C	C12	H5	119.1°	120.0°
C16	C15	C14	119.8°	120.0°
C16	C15	S	123.0°	120.0°
C12	C13	C14	121.4°	120.4°
C12	C13	H4	119.3°	119.8°
C13	C12	H5	119.1°	120.0°
O	S	C15	103.8°	106.4°
O	S	N1	105.1°	106.5°
O	S	O1	118.6°	123.1°
C14	C15	S	116.8°	120.0°
C15	C14	C13	118.7°	120.4°
C15	C14	H3	120.7°	119.8°
C15	S	N1	112.9°	107.2°
C15	S	O1	104.2°	106.4°
C13	C14	H3	120.7°	119.8°
C14	C13	H4	119.3°	119.8°
N1	S	O1	112.1°	106.4°
S	N1	H1	109.5°	120.0°
S	N1	H2	109.5°	120.0°
H1	N1	H2	109.4°	120.0°
H12	C9	H13	109.4°	109.5°
H14	C8	H15	109.5°	109.4°
H18	C7	H19	109.5°	109.5°
H20	C6	H21	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	N	C7	H16	120.7°	124.1°
N	C8	C9	H14	120.0°	120.0°
N	C8	C9	H15	120.0°	120.1°
C8	N	C7	C6	52.9°	61.7°
N	C8	C9	C5	54.6°	59.2°
N	C8	C9	H12	65.7°	179.1°
N	C8	C9	H13	175.0°	60.8°
N	C8	H14	H15	119.8°	120.0°
C8	N	C7	H18	67.7°	58.2°
C8	N	C7	H19	173.4°	178.3°
C7	N	C8	C9	54.4°	61.8°
N	C7	C6	H18	120.6°	120.0°
N	C7	C6	H19	120.6°	120.0°
N	C7	C6	C5	49.5°	59.1°
C7	N	C8	H14	174.5°	58.2°
C7	N	C8	H15	65.6°	178.2°
N	C7	H18	H19	118.2°	120.0°
N	C7	C6	H20	169.6°	60.7°
N	C7	C6	H21	70.6°	179.1°
C8	C9	C5	H12	120.4°	120.0°
C8	C9	C5	H13	120.3°	120.0°
C8	C9	C5	C6	55.2°	57.6°
C8	C9	C5	C4	179.3°	177.6°
C8	C9	C5	H11	61.9°	62.3°
C8	C9	H12	H13	119.0°	120.1°
C9	C8	H14	H15	119.9°	120.0°
C9	C8	N	H16	175.1°	174.2°
C7	C6	C5	C9	51.0°	57.5°
C7	C6	C5	H20	120.1°	119.8°
C7	C6	C5	H21	120.1°	120.0°
C7	C6	C5	C4	179.1°	177.5°
C7	C6	C5	H11	65.7°	62.4°
C6	C7	N	H16	173.5°	174.2°
C6	C7	H18	H19	118.2°	119.9°
C7	C6	H20	H21	119.7°	120.1°
C9	C5	C6	C4	128.1°	120.0°
C9	C5	C6	H11	116.7°	119.9°
C9	C5	C4	H11	116.9°	120.1°
C9	C5	C4	C10	121.7°	120.1°
C9	C5	C4	C3	56.1°	59.9°
C5	C9	H12	H13	119.0°	120.1°
C5	C9	C8	H14	174.7°	60.8°
C5	C9	C8	H15	65.4°	179.2°
C9	C5	C6	H20	171.2°	62.3°
C9	C5	C6	H21	69.1°	177.5°
C6	C5	C4	H11	115.1°	120.1°
C6	C5	C4	C10	110.4°	120.1°
C6	C5	C4	C3	71.9°	59.9°
C6	C5	C9	H12	65.2°	177.6°
C6	C5	C9	H13	175.5°	62.4°
C5	C6	C7	H18	71.1°	60.9°
C5	C6	C7	H19	170.1°	179.1°
C5	C6	H20	H21	119.6°	120.2°
C5	C4	C10	C3	177.9°	180.0°
C5	C4	C10	C11	177.4°	180.0°
C5	C4	C3	C2	178.4°	179.8°
C5	C4	C10	H8	2.7°	0.1°
C5	C4	C3	H9	1.6°	0.0°
C4	C5	C9	H12	60.3°	62.4°
C4	C5	C9	H13	59.0°	57.6°
C4	C5	C6	H20	60.7°	57.6°
C4	C5	C6	H21	59.0°	62.5°
C4	C10	C11	H8	180.0°	180.0°
C10	C4	C3	C2	0.6°	0.3°
C4	C10	C11	C1	2.0°	0.0°
C4	C10	C11	H7	178.0°	180.0°
C10	C4	C3	H9	179.4°	179.9°
C10	C4	C5	H11	4.7°	0.0°
C3	C4	C10	C11	0.5°	0.0°
C4	C3	C2	H9	180.0°	179.8°
C4	C3	C2	C1	0.2°	0.6°
C3	C4	C10	H8	179.5°	180.0°
C4	C3	C2	H10	179.7°	180.0°
C3	C4	C5	H11	173.0°	180.0°
C10	C11	C1	H7	180.0°	180.0°
C10	C11	C1	C2	2.3°	0.3°
C10	C11	C1	C	179.7°	180.0°
C3	C2	C1	C11	1.2°	0.6°
C3	C2	C1	H10	180.0°	179.4°
C3	C2	C1	C	179.1°	179.7°
C11	C1	C2	C	178.0°	179.7°
C11	C1	C	C16	116.6°	130.0°
C11	C1	C	C12	62.6°	50.6°
C1	C11	C10	H8	178.0°	180.0°
C11	C1	C2	H10	178.8°	180.0°
C2	C1	C	C16	61.4°	50.3°
C2	C1	C	C12	119.5°	129.2°
C2	C1	C11	H7	177.7°	179.8°
C1	C2	C3	H9	179.8°	179.7°
N2	N3	N4	N5	0.1°	0.3°
N3	N2	C17	N5	0.1°	0.5°
N3	N2	C17	C16	173.9°	179.8°
N4	N3	N2	C17	0.0°	0.5°
N3	N4	N5	C17	0.1°	0.0°
N3	N4	N5	H6	179.9°	179.9°
C1	C	C16	C17	0.3°	0.5°
C1	C	C16	C12	179.2°	179.5°
C1	C	C16	C15	179.1°	180.0°
C1	C	C12	C13	179.7°	179.7°
C1	C	C12	H5	0.3°	0.4°
C	C1	C11	H7	0.4°	0.0°
C	C1	C2	H10	0.9°	0.3°
N2	C17	N5	N4	0.1°	0.3°
N2	C17	N5	C16	173.9°	179.7°
N2	C17	C16	C	60.9°	11.3°
N2	C17	C16	C15	117.9°	169.3°
N2	C17	N5	H6	179.9°	179.8°
N4	N5	C17	H6	180.0°	179.9°
N4	N5	C17	C16	173.8°	180.0°
N5	C17	C16	C	112.4°	168.4°
N5	C17	C16	C15	68.9°	11.1°
C17	C16	C	C15	178.8°	179.4°
C17	C16	C	C12	178.9°	180.0°
C17	C16	C15	C14	179.3°	180.0°
C17	C16	C15	S	7.8°	0.3°
C16	C17	N5	H6	6.2°	0.1°
C16	C	C12	C13	1.2°	0.2°
C	C16	C15	C14	0.5°	0.6°
C	C16	C15	S	170.9°	179.7°
C16	C	C12	H5	178.8°	179.8°
C12	C	C16	C15	0.1°	0.5°
C	C12	C13	H5	180.0°	179.9°
C	C12	C13	C14	2.0°	0.0°
C	C12	C13	H4	178.0°	179.9°
C16	C15	S	O	49.1°	46.7°
C16	C15	C14	S	172.0°	179.7°
C16	C15	C14	C13	0.2°	0.3°
C16	C15	S	N1	64.2°	66.8°
C16	C15	S	O1	173.9°	179.6°
C16	C15	C14	H3	179.8°	179.7°
C12	C13	C14	C15	1.5°	0.0°
C12	C13	C14	H4	180.0°	179.9°
C12	C13	C14	H3	178.5°	180.0°
O	S	C15	C14	122.6°	133.0°
O	S	C15	N1	113.3°	113.6°
O	S	C15	O1	124.8°	132.9°
O	S	N1	O1	130.2°	132.9°
O	S	N1	H1	180.0°	113.5°
O	S	N1	H2	60.0°	66.4°
C15	C14	C13	H3	180.0°	180.0°
C14	C15	S	N1	124.1°	113.5°
C14	C15	S	O1	2.2°	0.1°
C15	C14	C13	H4	178.5°	179.9°
S	C15	C14	C13	172.2°	180.0°
C15	S	N1	O1	117.3°	113.5°
C15	S	N1	H1	67.5°	0.0°
C15	S	N1	H2	52.5°	180.0°
S	C15	C14	H3	7.8°	0.0°
C14	C13	C12	H5	178.0°	179.9°
S	N1	H1	H2	120.0°	180.0°
O1	S	N1	H1	49.9°	113.5°
O1	S	N1	H2	169.8°	66.5°
H3	C14	C13	H4	1.5°	0.1°
H4	C13	C12	H5	2.0°	0.0°
H7	C11	C10	H8	2.0°	0.1°
H9	C3	C2	H10	0.3°	0.2°
H11	C5	C9	H12	177.7°	57.7°
H11	C5	C9	H13	58.4°	177.7°
H11	C5	C6	H20	54.4°	177.7°
H11	C5	C6	H21	174.2°	57.6°
H12	C9	C8	H14	54.3°	59.1°
H12	C9	C8	H15	174.3°	60.8°
H13	C9	C8	H14	65.0°	179.2°
H13	C9	C8	H15	54.9°	59.3°
H14	C8	N	H16	64.9°	65.8°
H15	C8	N	H16	55.0°	54.1°
H16	N	C7	H18	52.9°	65.8°
H16	N	C7	H19	65.9°	54.2°
H18	C7	C6	H20	49.0°	179.3°
H18	C7	C6	H21	168.8°	59.1°
H19	C7	C6	H20	69.8°	59.3°
H19	C7	C6	H21	50.0°	60.8°

Release date:	2023-05-24
Definition date:	2022-05-09
Last modified:	2023-05-19
Release status:	REL
Processing site:	RCSB
Derived from:	7UYA