VRN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C13	sing	1.53Å	1.53Å
O17	C17	doub	1.21Å	1.22Å
C13	C17	sing	1.50Å	1.53Å
C13	C12	sing	1.51Å	1.52Å
C13	C14	sing	1.55Å	1.52Å
C17	C16	sing	1.52Å	1.50Å
C12	C11	sing	1.54Å	1.54Å
C11	C9	sing	1.52Å	1.55Å
C16	C15	sing	1.55Å	1.53Å
C15	C14	sing	1.53Å	1.52Å
C14	C8	sing	1.52Å	1.53Å
C8	C9	sing	1.53Å	1.52Å
C8	C7	sing	1.53Å	1.51Å
C9	C10	sing	1.50Å	1.53Å
C10	C1	doub	1.39Å	1.39Å	Aromatic
C10	C5	sing	1.38Å	1.41Å	Aromatic
C6	C5	sing	1.51Å	1.51Å
C6	C7	sing	1.53Å	1.54Å
C1	C2	sing	1.38Å	1.38Å	Aromatic
C5	C4	doub	1.39Å	1.42Å	Aromatic
C2	C3	doub	1.39Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.41Å	Aromatic
C3	O21	sing	1.36Å	1.40Å
O21	S22	sing	1.52Å	1.58Å
N19	S22	sing	1.66Å	1.56Å
O3	S22	doub	1.42Å	1.43Å
S22	O20	doub	1.42Å	1.44Å
C14	H1	sing	1.09Å	1.10Å
C15	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C16	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
C18	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.08Å	1.08Å
C2	H16	sing	1.08Å	1.08Å
C7	H17	sing	1.09Å	1.10Å
C7	H18	sing	1.09Å	1.10Å
C6	H19	sing	1.09Å	1.10Å
C6	H20	sing	1.09Å	1.10Å
C4	H21	sing	1.08Å	1.08Å
N19	H22	sing	0.97Å	1.00Å
N19	H23	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	C13	C17	108.1°	109.3°
C18	C13	C12	110.8°	109.3°
C18	C13	C14	115.4°	108.8°
C13	C18	H6	109.5°	109.5°
C13	C18	H7	109.4°	109.5°
C13	C18	H8	109.5°	109.5°
O17	C17	C13	124.2°	127.0°
O17	C17	C16	123.5°	127.0°
C17	C13	C12	116.6°	117.3°
C17	C13	C14	97.1°	103.6°
C13	C17	C16	112.3°	106.0°
C12	C13	C14	108.5°	108.1°
C13	C12	C11	109.1°	107.7°
C13	C12	H9	109.6°	109.8°
C13	C12	H10	109.6°	109.8°
C13	C14	C15	105.5°	101.0°
C13	C14	C8	112.6°	106.3°
C13	C14	H1	105.7°	111.0°
C17	C16	C15	102.7°	106.6°
C17	C16	H4	111.1°	110.0°
C17	C16	H5	111.2°	110.1°
C12	C11	C9	113.3°	110.7°
C11	C12	H9	109.6°	109.8°
C11	C12	H10	109.6°	109.8°
C12	C11	H11	108.5°	109.2°
C12	C11	H12	108.5°	109.2°
C11	C9	C8	108.8°	111.5°
C11	C9	C10	114.5°	111.8°
C9	C11	H11	108.5°	109.2°
C9	C11	H12	108.5°	109.2°
C11	C9	H14	107.5°	108.0°
C16	C15	C14	103.4°	102.5°
C16	C15	H2	111.0°	110.8°
C16	C15	H3	111.0°	110.9°
C15	C16	H4	111.2°	110.0°
C15	C16	H5	111.1°	110.0°
C15	C14	C8	120.7°	115.8°
C15	C14	H1	105.7°	111.3°
C14	C15	H2	111.0°	110.8°
C14	C15	H3	111.0°	110.8°
C14	C8	C9	105.7°	107.1°
C14	C8	C7	114.3°	111.8°
C8	C14	H1	105.6°	110.8°
C14	C8	H13	109.2°	109.8°
C9	C8	C7	108.9°	107.8°
C8	C9	C10	110.4°	110.1°
C9	C8	H13	109.2°	109.7°
C8	C9	H14	107.8°	108.0°
C8	C7	C6	108.9°	108.2°
C7	C8	H13	109.4°	110.6°
C8	C7	H17	109.6°	109.7°
C8	C7	H18	109.6°	109.7°
C9	C10	C1	118.4°	118.3°
C9	C10	C5	123.4°	121.8°
C10	C9	H14	107.7°	107.3°
C1	C10	C5	118.2°	119.9°
C10	C1	C2	121.8°	120.6°
C10	C1	H15	119.1°	119.6°
C10	C5	C6	120.0°	122.9°
C10	C5	C4	120.6°	119.5°
C5	C6	C7	112.4°	111.3°
C6	C5	C4	119.3°	117.6°
C5	C6	H19	108.7°	109.1°
C5	C6	H20	108.7°	109.1°
C6	C7	H17	109.6°	109.7°
C6	C7	H18	109.6°	109.8°
C7	C6	H19	108.8°	109.1°
C7	C6	H20	108.8°	109.1°
C1	C2	C3	120.5°	119.7°
C2	C1	H15	119.1°	119.7°
C1	C2	H16	119.8°	120.1°
C5	C4	C3	118.7°	120.6°
C5	C4	H21	120.7°	119.7°
C2	C3	C4	120.1°	119.7°
C2	C3	O21	115.5°	120.2°
C3	C2	H16	119.7°	120.2°
C4	C3	O21	124.4°	120.1°
C3	C4	H21	120.6°	119.8°
C3	O21	S22	122.7°	114.0°
O21	S22	N19	102.8°	107.2°
O21	S22	O3	103.2°	106.4°
O21	S22	O20	109.1°	106.4°
N19	S22	O3	112.7°	106.4°
N19	S22	O20	112.2°	106.4°
S22	N19	H22	109.5°	120.0°
S22	N19	H23	109.4°	120.0°
O3	S22	O20	115.6°	123.2°
H2	C15	H3	109.5°	110.7°
H4	C16	H5	109.5°	110.0°
H6	C18	H7	109.5°	109.5°
H6	C18	H8	109.4°	109.4°
H7	C18	H8	109.5°	109.5°
H9	C12	H10	109.4°	109.9°
H11	C11	H12	109.5°	109.2°
H17	C7	H18	109.5°	109.7°
H19	C6	H20	109.5°	109.1°
H22	N19	H23	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	C13	C17	O17	88.6°	93.9°
C18	C13	C17	C12	125.5°	125.1°
C18	C13	C17	C14	119.7°	115.8°
C18	C13	C12	C14	127.6°	118.3°
C18	C13	C17	C16	90.8°	86.1°
C18	C13	C12	C11	73.0°	54.6°
C18	C13	C14	C15	71.9°	71.9°
C18	C13	C14	C8	61.7°	49.4°
C18	C13	C14	H1	176.5°	169.9°
C13	C18	H6	H7	120.0°	120.0°
C13	C18	H6	H8	120.0°	120.0°
C13	C18	H7	H8	120.0°	120.0°
C18	C13	C12	H9	46.9°	64.9°
C18	C13	C12	H10	167.0°	174.2°
O17	C17	C13	C16	179.4°	179.9°
O17	C17	C13	C12	36.8°	31.2°
O17	C17	C13	C14	151.7°	150.2°
O17	C17	C16	C15	175.7°	176.0°
O17	C17	C16	H4	56.8°	64.7°
O17	C17	C16	H5	65.4°	56.7°
C17	C13	C12	C14	108.3°	116.6°
C17	C13	C12	C11	162.9°	179.8°
C13	C17	C16	C15	4.9°	3.9°
C17	C13	C14	C15	42.0°	44.3°
C17	C13	C14	C8	175.6°	165.6°
C17	C13	C14	H1	69.6°	73.9°
C13	C17	C16	H4	123.8°	115.3°
C13	C17	C16	H5	114.0°	123.3°
C17	C13	C18	H6	180.0°	61.5°
C17	C13	C18	H7	60.0°	178.5°
C17	C13	C18	H8	60.0°	58.5°
C17	C13	C12	H9	77.2°	60.2°
C17	C13	C12	H10	42.9°	60.7°
C12	C13	C17	C16	143.7°	148.7°
C13	C12	C11	H9	120.0°	119.5°
C13	C12	C11	H10	119.9°	119.5°
C13	C12	C11	C9	54.7°	56.9°
C12	C13	C14	C15	163.2°	169.5°
C12	C13	C14	C8	63.3°	69.3°
C12	C13	C14	H1	51.5°	51.3°
C12	C13	C18	H6	51.1°	68.2°
C12	C13	C18	H7	171.2°	51.9°
C12	C13	C18	H8	68.9°	171.9°
C13	C12	H9	H10	120.2°	120.8°
C13	C12	C11	H11	65.9°	63.4°
C13	C12	C11	H12	175.2°	177.2°
C14	C13	C17	C16	28.9°	29.7°
C14	C13	C12	C11	54.6°	63.6°
C13	C14	C15	C16	41.8°	40.8°
C13	C14	C15	C8	128.9°	114.3°
C13	C14	C15	H1	111.6°	117.9°
C13	C14	C8	H1	114.8°	120.7°
C13	C14	C8	C9	65.4°	65.1°
C13	C14	C8	C7	174.9°	177.1°
C13	C14	C15	H2	160.8°	77.5°
C13	C14	C15	H3	77.2°	159.3°
C14	C13	C18	H6	72.7°	173.9°
C14	C13	C18	H7	47.4°	66.0°
C14	C13	C18	H8	167.4°	54.0°
C14	C13	C12	H9	174.6°	176.8°
C14	C13	C12	H10	65.3°	55.9°
C13	C14	C8	H13	52.0°	54.0°
C17	C16	C15	H4	118.9°	119.2°
C17	C16	C15	H5	118.9°	119.4°
C17	C16	C15	C14	21.7°	23.6°
C17	C16	C15	H2	140.7°	94.7°
C17	C16	C15	H3	97.3°	141.9°
C17	C16	H4	H5	123.2°	121.5°
C12	C11	C9	H11	120.6°	120.3°
C12	C11	C9	H12	120.6°	120.3°
C12	C11	C9	C8	58.2°	55.9°
C12	C11	C9	C10	177.8°	179.6°
C11	C12	H9	H10	120.2°	120.9°
C12	C11	H11	H12	118.3°	119.4°
C12	C11	C9	H14	58.2°	62.6°
C11	C9	C8	C14	59.9°	60.0°
C11	C9	C8	C10	126.3°	124.7°
C11	C9	C8	H14	116.3°	118.4°
C11	C9	C8	C7	176.9°	179.5°
C11	C9	C10	H14	119.5°	118.2°
C11	C9	C10	C1	42.0°	34.4°
C11	C9	C10	C5	138.8°	145.6°
C9	C11	C12	H9	174.6°	176.5°
C9	C11	C12	H10	65.3°	62.6°
C9	C11	H11	H12	118.2°	119.4°
C11	C9	C8	H13	57.4°	59.1°
C16	C15	C14	H2	119.0°	118.3°
C16	C15	C14	H3	119.0°	118.4°
C16	C15	C14	C8	170.7°	155.2°
C16	C15	C14	H1	69.8°	77.1°
C16	C15	H2	H3	122.9°	123.5°
C15	C16	H4	H5	123.2°	121.4°
C15	C14	C8	H1	119.5°	128.0°
C15	C14	C8	C9	168.9°	176.4°
C15	C14	C8	C7	49.2°	65.8°
C14	C15	H2	H3	122.8°	123.3°
C14	C15	C16	H4	97.2°	142.8°
C14	C15	C16	H5	140.6°	95.8°
C15	C14	C8	H13	73.7°	57.3°
C14	C8	C9	C7	123.2°	120.4°
C14	C8	C9	H13	117.4°	119.1°
C14	C8	C7	H13	122.7°	122.7°
C14	C8	C9	C10	173.7°	175.3°
C14	C8	C7	C6	172.4°	172.3°
C8	C14	C15	H2	70.3°	36.9°
C8	C14	C15	H3	51.7°	86.4°
C14	C8	C9	H14	56.3°	58.4°
C14	C8	C7	H17	67.7°	68.0°
C14	C8	C7	H18	52.5°	52.6°
C9	C8	C7	H13	119.3°	119.9°
C8	C9	C10	H14	117.4°	117.3°
C8	C9	C10	C1	165.1°	158.9°
C8	C9	C10	C5	15.7°	21.1°
C9	C8	C7	C6	69.7°	70.3°
C9	C8	C14	H1	49.4°	55.6°
C8	C9	C11	H11	62.3°	64.4°
C8	C9	C11	H12	178.8°	176.2°
C9	C8	C7	H17	50.2°	49.4°
C9	C8	C7	H18	170.4°	170.0°
C7	C8	C9	C10	50.5°	54.8°
C8	C7	C6	C5	50.5°	48.5°
C8	C7	C6	H17	119.9°	119.7°
C8	C7	C6	H18	119.9°	119.7°
C7	C8	C14	H1	70.3°	62.2°
C7	C8	C9	H14	66.9°	62.0°
C8	C7	H17	H18	120.2°	120.5°
C8	C7	C6	H19	70.0°	168.9°
C8	C7	C6	H20	170.9°	72.0°
C9	C10	C1	C5	179.3°	180.0°
C9	C10	C5	C6	2.1°	0.8°
C9	C10	C1	C2	179.5°	179.7°
C9	C10	C5	C4	179.7°	179.5°
C10	C9	C11	H11	61.6°	59.3°
C10	C9	C11	H12	57.2°	60.1°
C10	C9	C8	H13	68.9°	65.6°
C9	C10	C1	H15	0.4°	0.3°
C1	C10	C5	C6	177.1°	179.2°
C10	C1	C2	H15	180.0°	180.0°
C1	C10	C5	C4	0.5°	0.5°
C10	C1	C2	C3	0.2°	0.1°
C1	C10	C9	H14	77.5°	83.8°
C10	C1	C2	H16	179.9°	180.0°
C10	C5	C6	C4	177.6°	179.7°
C10	C5	C6	C7	15.3°	14.8°
C5	C10	C1	C2	1.2°	0.2°
C10	C5	C4	C3	1.3°	0.4°
C5	C10	C9	H14	101.7°	96.1°
C5	C10	C1	H15	178.8°	179.7°
C10	C5	C6	H19	105.1°	135.2°
C10	C5	C6	H20	135.8°	105.7°
C10	C5	C4	H21	178.7°	179.7°
C5	C6	C7	H19	120.4°	120.4°
C5	C6	C7	H20	120.4°	120.5°
C6	C5	C4	C3	178.9°	179.3°
C5	C6	C7	H17	69.4°	71.3°
C5	C6	C7	H18	170.4°	168.2°
C5	C6	H19	H20	118.6°	119.1°
C6	C5	C4	H21	1.1°	0.6°
C7	C6	C5	C4	162.3°	165.5°
C6	C7	C8	H13	49.7°	49.6°
C6	C7	H17	H18	120.3°	120.6°
C7	C6	H19	H20	118.7°	119.1°
C1	C2	C3	H16	180.0°	180.0°
C1	C2	C3	C4	1.7°	0.2°
C1	C2	C3	O21	179.9°	179.8°
C5	C4	C3	C2	2.3°	0.1°
C5	C4	C3	H21	180.0°	179.9°
C5	C4	C3	O21	179.6°	180.0°
C4	C5	C6	H19	77.3°	45.1°
C4	C5	C6	H20	41.8°	74.0°
C2	C3	C4	O21	178.1°	180.0°
C2	C3	O21	S22	108.4°	90.0°
C3	C2	C1	H15	179.9°	180.0°
C2	C3	C4	H21	177.7°	180.0°
C4	C3	O21	S22	69.8°	90.0°
C4	C3	C2	H16	178.3°	179.9°
C3	O21	S22	N19	162.4°	75.0°
C3	O21	S22	O3	80.3°	171.5°
C3	O21	S22	O20	43.2°	38.5°
O21	C3	C2	H16	0.1°	0.2°
O21	C3	C4	H21	0.4°	0.0°
O21	S22	N19	O3	110.4°	113.5°
O21	S22	N19	O20	117.0°	113.5°
O21	S22	O3	O20	119.0°	123.0°
O21	S22	N19	H22	180.0°	150.0°
O21	S22	N19	H23	60.0°	30.0°
N19	S22	O3	O20	130.9°	122.9°
S22	N19	H22	H23	120.0°	180.0°
O3	S22	N19	H22	69.6°	36.5°
O3	S22	N19	H23	50.4°	143.5°
O20	S22	N19	H22	63.0°	96.4°
O20	S22	N19	H23	177.0°	83.6°
H1	C14	C15	H2	49.2°	164.7°
H1	C14	C15	H3	171.1°	41.4°
H1	C14	C8	H13	166.8°	174.7°
H2	C15	C16	H4	21.8°	24.6°
H2	C15	C16	H5	100.4°	145.9°
H3	C15	C16	H4	143.8°	98.8°
H3	C15	C16	H5	21.6°	22.5°
H6	C18	H7	H8	120.0°	120.0°
H9	C12	C11	H11	54.1°	56.2°
H9	C12	C11	H12	64.8°	63.2°
H10	C12	C11	H11	174.2°	177.1°
H10	C12	C11	H12	55.3°	57.7°
H11	C11	C9	H14	178.8°	177.2°
H12	C11	C9	H14	62.4°	57.7°
H13	C8	C9	H14	173.7°	177.5°
H13	C8	C7	H17	169.6°	169.4°
H13	C8	C7	H18	70.2°	70.1°
H15	C1	C2	H16	0.1°	0.0°
H17	C7	C6	H19	170.1°	49.2°
H17	C7	C6	H20	51.0°	168.2°
H18	C7	C6	H19	49.9°	71.4°
H18	C7	C6	H20	69.2°	47.7°

Release date:	2024-04-10
Definition date:	2023-03-29
Last modified:	2024-04-05
Release status:	REL
Processing site:	PDBE
Derived from:	8OKT