ILR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	N3	sing	1.46Å	1.45Å
C5	C6	sing	1.53Å	1.53Å
C15	C16	sing	1.55Å	1.52Å
C15	O14	sing	1.45Å	1.43Å
N3	C2	doub	1.26Å	1.32Å
C16	O17	sing	1.44Å	1.43Å
O14	C13	sing	1.44Å	1.43Å
C6	C7	sing	1.53Å	1.52Å
C2	C1	sing	1.51Å	1.51Å
C2	C8	sing	1.50Å	1.52Å
O17	C13	sing	1.43Å	1.42Å
C13	C8	sing	1.53Å	1.53Å
C13	C12	sing	1.53Å	1.53Å
C8	C7	sing	1.53Å	1.53Å
C8	C9	sing	1.53Å	1.52Å
C12	C11	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.53Å
C11	C10	sing	1.53Å	1.53Å
C16	H1	sing	1.09Å	1.10Å
C16	H2	sing	1.09Å	1.10Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C5	H14	sing	1.09Å	1.10Å
C5	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C11	H18	sing	1.09Å	1.10Å
C11	H19	sing	1.09Å	1.10Å
C9	H20	sing	1.09Å	1.10Å
C9	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C5	C6	115.4°	110.5°
C5	N3	C2	126.7°	125.2°
N3	C5	H14	108.0°	109.3°
N3	C5	H15	108.0°	109.2°
C5	C6	C7	114.7°	108.3°
C5	C6	H12	108.2°	109.7°
C5	C6	H13	108.2°	109.7°
C6	C5	H14	108.0°	109.3°
C6	C5	H15	108.0°	109.2°
C16	C15	O14	105.4°	101.8°
C15	C16	O17	105.8°	103.1°
C15	C16	H1	110.4°	110.7°
C15	C16	H2	110.4°	110.8°
C16	C15	H3	110.5°	111.0°
C16	C15	H4	110.5°	111.0°
C15	O14	C13	109.3°	104.8°
O14	C15	H3	110.5°	111.0°
O14	C15	H4	110.5°	110.9°
N3	C2	C1	115.9°	117.7°
N3	C2	C8	121.3°	124.5°
C16	O17	C13	109.4°	107.3°
O17	C16	H1	110.4°	110.7°
O17	C16	H2	110.4°	110.7°
O14	C13	O17	108.4°	108.9°
O14	C13	C8	109.5°	109.4°
O14	C13	C12	109.9°	109.4°
C6	C7	C8	115.2°	108.1°
C6	C7	H10	108.0°	109.8°
C6	C7	H11	108.0°	109.8°
C7	C6	H12	108.1°	109.7°
C7	C6	H13	108.1°	109.7°
C1	C2	C8	122.7°	117.7°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.5°
C2	C8	C13	108.6°	109.7°
C2	C8	C7	110.8°	109.7°
C2	C8	C9	108.6°	109.6°
O17	C13	C8	107.8°	109.6°
O17	C13	C12	108.4°	109.7°
C8	C13	C12	112.8°	109.8°
C13	C8	C7	111.3°	109.3°
C13	C8	C9	107.6°	109.3°
C13	C12	C11	111.6°	109.5°
C13	C12	H16	108.9°	109.5°
C13	C12	H17	108.9°	109.4°
C7	C8	C9	109.9°	109.2°
C8	C7	H10	108.0°	109.7°
C8	C7	H11	108.0°	109.7°
C8	C9	C10	113.4°	109.4°
C8	C9	H20	108.5°	109.5°
C8	C9	H21	108.5°	109.5°
C12	C11	C10	113.5°	109.5°
C11	C12	H16	108.9°	109.5°
C11	C12	H17	108.9°	109.5°
C12	C11	H18	108.5°	109.5°
C12	C11	H19	108.4°	109.5°
C9	C10	C11	112.0°	109.5°
C9	C10	H5	108.8°	109.5°
C9	C10	H6	108.8°	109.4°
C10	C9	H20	108.5°	109.5°
C10	C9	H21	108.5°	109.5°
C11	C10	H5	108.8°	109.5°
C11	C10	H6	108.8°	109.5°
C10	C11	H18	108.4°	109.5°
C10	C11	H19	108.5°	109.5°
H1	C16	H2	109.4°	110.6°
H3	C15	H4	109.5°	110.8°
H5	C10	H6	109.5°	109.5°
H7	C1	H8	109.5°	109.4°
H7	C1	H9	109.5°	109.5°
H8	C1	H9	109.4°	109.5°
H10	C7	H11	109.5°	109.7°
H12	C6	H13	109.5°	109.7°
H14	C5	H15	109.4°	109.2°
H16	C12	H17	109.4°	109.4°
H18	C11	H19	109.5°	109.5°
H20	C9	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C5	C6	H14	120.9°	120.3°
N3	C5	C6	H15	120.9°	120.2°
N3	C5	C6	C7	21.7°	49.3°
C5	N3	C2	C1	168.7°	179.3°
C5	N3	C2	C8	9.2°	0.7°
N3	C5	C6	H12	142.5°	169.0°
N3	C5	C6	H13	99.1°	70.5°
N3	C5	H14	H15	117.3°	119.5°
C6	C5	N3	C2	5.4°	17.6°
C5	C6	C7	H12	120.8°	119.7°
C5	C6	C7	H13	120.8°	119.8°
C5	C6	C7	C8	42.2°	65.9°
C5	C6	C7	H10	78.7°	53.8°
C5	C6	C7	H11	163.0°	174.5°
C5	C6	H12	H13	117.6°	120.6°
C6	C5	H14	H15	117.3°	119.4°
C16	C15	O14	H3	119.4°	118.2°
C16	C15	O14	H4	119.3°	118.1°
C15	C16	O17	H1	119.4°	118.4°
C15	C16	O17	H2	119.4°	118.5°
C16	C15	O14	C13	11.3°	36.0°
C15	C16	O17	C13	10.8°	21.4°
C15	C16	H1	H2	121.7°	123.2°
C16	C15	H3	H4	121.9°	123.8°
O14	C15	C16	O17	13.5°	35.5°
C15	O14	C13	O17	4.9°	24.3°
C15	O14	C13	C8	122.3°	144.1°
C15	O14	C13	C12	113.3°	95.6°
O14	C15	C16	H1	132.9°	153.9°
O14	C15	C16	H2	105.9°	83.0°
O14	C15	H3	H4	121.9°	123.7°
N3	C2	C1	C8	177.9°	180.0°
N3	C2	C8	C13	94.7°	136.7°
N3	C2	C8	C7	27.9°	16.7°
N3	C2	C8	C9	148.6°	103.3°
N3	C2	C1	H7	0.0°	173.5°
N3	C2	C1	H8	120.0°	66.5°
N3	C2	C1	H9	120.0°	53.5°
C2	N3	C5	H14	115.5°	102.8°
C2	N3	C5	H15	126.3°	137.8°
C16	O17	C13	O14	4.1°	0.7°
C16	O17	C13	C8	114.4°	120.3°
C16	O17	C13	C12	123.3°	119.0°
O17	C16	H1	H2	121.7°	123.1°
O17	C16	C15	H3	132.9°	153.7°
O17	C16	C15	H4	105.9°	82.6°
O14	C13	C8	C2	61.5°	59.9°
O14	C13	O17	C8	118.5°	119.7°
O14	C13	O17	C12	119.2°	119.7°
O14	C13	C8	C12	122.7°	120.1°
O14	C13	C8	C7	60.7°	60.4°
O14	C13	C8	C9	178.9°	179.9°
O14	C13	C12	C11	177.6°	179.8°
C13	O14	C15	H3	130.7°	154.2°
C13	O14	C15	H4	108.0°	82.1°
O14	C13	C12	H16	57.2°	59.7°
O14	C13	C12	H17	62.1°	60.2°
C6	C7	C8	C2	43.9°	48.0°
C6	C7	C8	C13	77.0°	168.3°
C6	C7	C8	H10	120.8°	119.7°
C6	C7	C8	H11	120.8°	119.7°
C6	C7	C8	C9	163.9°	72.1°
C6	C7	H10	H11	117.4°	120.7°
C7	C6	H12	H13	117.6°	120.5°
C7	C6	C5	H14	99.2°	71.0°
C7	C6	C5	H15	142.6°	169.5°
C1	C2	C8	C13	87.6°	43.3°
C1	C2	C8	C7	149.9°	163.4°
C1	C2	C8	C9	29.2°	76.7°
C2	C1	H7	H8	120.0°	120.0°
C2	C1	H7	H9	120.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C2	C8	C13	O17	56.2°	59.4°
C2	C8	C13	C7	122.2°	120.3°
C2	C8	C13	C9	117.3°	120.2°
C2	C8	C13	C12	175.8°	180.0°
C2	C8	C7	C9	120.0°	120.2°
C2	C8	C9	C10	174.9°	179.8°
C8	C2	C1	H7	177.9°	6.4°
C8	C2	C1	H8	57.9°	113.5°
C8	C2	C1	H9	62.1°	126.4°
C2	C8	C7	H10	76.9°	71.7°
C2	C8	C7	H11	164.7°	167.7°
C2	C8	C9	H20	54.3°	59.8°
C2	C8	C9	H21	64.5°	60.2°
O17	C13	C8	C12	119.6°	120.5°
O17	C13	C8	C7	178.4°	179.7°
O17	C13	C8	C9	61.2°	60.8°
O17	C13	C12	C11	64.2°	60.9°
C13	O17	C16	H1	130.3°	139.8°
C13	O17	C16	H2	108.6°	97.1°
O17	C13	C12	H16	175.5°	179.1°
O17	C13	C12	H17	56.2°	59.2°
C13	C8	C7	C9	119.1°	119.5°
C8	C13	C12	C11	55.1°	59.7°
C13	C8	C9	C10	57.6°	60.0°
C13	C8	C7	H10	162.2°	48.6°
C13	C8	C7	H11	43.8°	72.0°
C8	C13	C12	H16	65.3°	60.4°
C8	C13	C12	H17	175.4°	179.7°
C13	C8	C9	H20	63.0°	179.9°
C13	C8	C9	H21	178.2°	60.1°
C12	C13	C8	C7	62.0°	59.7°
C12	C13	C8	C9	58.4°	59.7°
C13	C12	C11	H16	120.4°	120.1°
C13	C12	C11	H17	120.3°	120.0°
C13	C12	C11	C10	48.5°	59.7°
C13	C12	H16	H17	119.0°	119.9°
C13	C12	C11	H18	169.1°	60.2°
C13	C12	C11	H19	72.1°	179.7°
C7	C8	C9	C10	63.7°	59.5°
C8	C7	H10	H11	117.4°	120.6°
C8	C7	C6	H12	163.0°	174.4°
C8	C7	C6	H13	78.6°	53.8°
C7	C8	C9	H20	175.7°	60.4°
C7	C8	C9	H21	56.8°	179.6°
C8	C9	C10	H20	120.6°	120.0°
C8	C9	C10	H21	120.6°	120.0°
C8	C9	C10	C11	53.2°	60.3°
C8	C9	C10	H5	173.6°	59.7°
C8	C9	C10	H6	67.2°	179.7°
C9	C8	C7	H10	43.1°	168.2°
C9	C8	C7	H11	75.3°	47.6°
C8	C9	H20	H21	118.3°	120.0°
C12	C11	C10	C9	47.6°	60.1°
C12	C11	C10	H18	120.6°	120.0°
C12	C11	C10	H19	120.6°	120.1°
C12	C11	C10	H5	168.0°	59.9°
C12	C11	C10	H6	72.7°	179.9°
C11	C12	H16	H17	119.0°	120.0°
C12	C11	H18	H19	118.1°	120.0°
C9	C10	C11	H5	120.4°	120.0°
C9	C10	C11	H6	120.4°	120.0°
C9	C10	H5	H6	118.8°	120.0°
C9	C10	C11	H18	168.2°	59.8°
C9	C10	C11	H19	73.0°	179.8°
C10	C9	H20	H21	118.2°	120.0°
C11	C10	H5	H6	118.8°	120.0°
C10	C11	C12	H16	71.9°	60.3°
C10	C11	C12	H17	168.8°	179.7°
C10	C11	H18	H19	118.2°	120.0°
C11	C10	C9	H20	67.4°	179.7°
C11	C10	C9	H21	173.8°	59.7°
H1	C16	C15	H3	107.7°	87.9°
H1	C16	C15	H4	13.6°	35.8°
H2	C16	C15	H3	13.4°	35.2°
H2	C16	C15	H4	134.7°	158.9°
H5	C10	C11	H18	71.4°	179.8°
H5	C10	C11	H19	47.4°	60.2°
H5	C10	C9	H20	53.0°	60.3°
H5	C10	C9	H21	65.8°	179.7°
H6	C10	C11	H18	47.9°	60.1°
H6	C10	C11	H19	166.6°	59.9°
H6	C10	C9	H20	172.3°	59.7°
H6	C10	C9	H21	53.4°	60.3°
H7	C1	H8	H9	120.0°	120.0°
H10	C7	C6	H12	42.1°	65.9°
H10	C7	C6	H13	160.6°	173.5°
H11	C7	C6	H12	76.2°	54.8°
H11	C7	C6	H13	42.2°	65.8°
H12	C6	C5	H14	21.6°	48.7°
H12	C6	C5	H15	96.7°	70.8°
H13	C6	C5	H14	140.1°	169.2°
H13	C6	C5	H15	21.8°	49.8°
H16	C12	C11	H18	48.7°	179.7°
H16	C12	C11	H19	167.5°	59.7°
H17	C12	C11	H18	70.6°	59.8°
H17	C12	C11	H19	48.2°	60.3°

Release date:	2024-04-03
Definition date:	2023-08-01
Last modified:	2024-03-29
Release status:	REL
Processing site:	PDBE
Derived from:	8Q1M