YLE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	O2	sing	1.34Å	1.37Å	Aromatic
C15	C13	doub	1.34Å	1.34Å	Aromatic
O2	C14	sing	1.34Å	1.36Å	Aromatic
C13	C12	sing	1.47Å	1.42Å	Aromatic
O1	C9	doub	1.22Å	1.23Å
C14	C12	doub	1.36Å	1.35Å	Aromatic
C12	C2	sing	1.48Å	1.48Å
C9	C8	sing	1.47Å	1.41Å
C9	N2	sing	1.35Å	1.33Å
N1	C8	sing	1.37Å	1.38Å	Aromatic
N1	C6	sing	1.38Å	1.38Å	Aromatic
C8	C7	doub	1.37Å	1.38Å	Aromatic
N2	C10	sing	1.46Å	1.46Å
C2	C6	doub	1.40Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.40Å	Aromatic
C6	C5	sing	1.41Å	1.41Å	Aromatic
C10	C11	sing	1.53Å	1.52Å
C7	C5	sing	1.40Å	1.44Å	Aromatic
C7	C11	sing	1.51Å	1.50Å
C3	C1	doub	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
C1	C4	sing	1.36Å	1.39Å	Aromatic
N1	H4	sing	0.97Å	1.00Å
C4	H3	sing	1.08Å	1.08Å
C10	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C13	H10	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
N2	H5	sing	0.97Å	1.00Å
C11	H9	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C14	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C15	C13	110.5°	109.1°
C15	O2	C14	105.9°	110.8°
O2	C15	H12	124.8°	125.5°
C15	C13	C12	106.7°	106.0°
C15	C13	H10	126.6°	127.1°
C13	C15	H12	124.7°	125.4°
O2	C14	C12	110.7°	108.4°
O2	C14	H11	124.7°	125.8°
C13	C12	C14	105.9°	105.8°
C13	C12	C2	125.6°	127.1°
C12	C13	H10	126.6°	126.9°
O1	C9	C8	124.6°	121.5°
O1	C9	N2	120.8°	121.5°
C14	C12	C2	127.6°	127.1°
C12	C14	H11	124.7°	125.8°
C12	C2	C6	122.5°	120.2°
C12	C2	C3	119.9°	120.2°
C8	C9	N2	114.5°	116.9°
C9	C8	N1	127.0°	130.5°
C9	C8	C7	123.7°	120.4°
C9	N2	C10	123.2°	122.6°
C9	N2	H5	118.4°	118.7°
C8	N1	C6	109.0°	108.6°
N1	C8	C7	109.3°	109.1°
C8	N1	H4	125.5°	125.7°
N1	C6	C2	130.0°	132.9°
N1	C6	C5	107.9°	107.7°
C6	N1	H4	125.5°	125.7°
C8	C7	C5	107.0°	107.9°
C8	C7	C11	121.1°	121.7°
N2	C10	C11	110.9°	112.6°
N2	C10	H6	109.1°	108.8°
N2	C10	H7	109.1°	108.8°
C10	N2	H5	118.4°	118.7°
C6	C2	C3	117.4°	119.6°
C2	C6	C5	122.0°	119.4°
C2	C3	C1	121.0°	120.4°
C2	C3	H2	119.5°	119.7°
C6	C5	C7	106.8°	106.7°
C6	C5	C4	118.8°	119.5°
C10	C11	C7	108.5°	108.8°
C11	C10	H6	109.1°	108.9°
C11	C10	H7	109.1°	108.9°
C10	C11	H9	109.7°	109.6°
C10	C11	H8	109.7°	109.6°
C5	C7	C11	131.9°	130.5°
C7	C5	C4	134.4°	133.8°
C7	C11	H9	109.7°	109.6°
C7	C11	H8	109.7°	109.6°
C3	C1	C4	120.9°	120.8°
C3	C1	H1	119.5°	119.6°
C1	C3	H2	119.5°	119.8°
C5	C4	C1	119.9°	120.2°
C5	C4	H3	120.1°	119.9°
C1	C4	H3	120.1°	119.9°
C4	C1	H1	119.5°	119.6°
H6	C10	H7	109.4°	108.8°
H9	C11	H8	109.4°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C15	C13	H12	180.0°	180.0°
O2	C15	C13	C12	4.6°	0.0°
C15	O2	C14	C12	0.5°	0.4°
O2	C15	C13	H10	175.4°	179.7°
C15	O2	C14	H11	179.5°	180.0°
C13	C15	O2	C14	3.3°	0.3°
C15	C13	C12	H10	180.0°	179.7°
C15	C13	C12	C14	4.1°	0.3°
C15	C13	C12	C2	174.0°	179.7°
O2	C14	C12	C13	2.2°	0.4°
O2	C14	C12	H11	180.0°	179.6°
O2	C14	C12	C2	171.8°	179.6°
C14	O2	C15	H12	176.7°	179.7°
C13	C12	C14	C2	169.6°	180.0°
C13	C12	C2	C6	125.6°	130.0°
C13	C12	C2	C3	48.9°	50.0°
C12	C13	C15	H12	175.4°	180.0°
C13	C12	C14	H11	177.8°	180.0°
O1	C9	C8	N2	179.3°	179.9°
O1	C9	C8	N1	5.0°	13.2°
O1	C9	C8	C7	174.3°	166.8°
O1	C9	N2	C10	159.5°	172.5°
O1	C9	N2	H5	20.5°	7.5°
C14	C12	C2	C6	42.1°	50.0°
C14	C12	C2	C3	143.4°	130.0°
C14	C12	C13	H10	175.9°	180.0°
C12	C2	C6	N1	4.5°	0.0°
C12	C2	C6	C3	174.7°	180.0°
C12	C2	C6	C5	177.3°	179.9°
C12	C2	C3	C1	176.5°	179.9°
C2	C12	C13	H10	6.0°	0.0°
C12	C2	C3	H2	3.5°	0.0°
C2	C12	C14	H11	8.2°	0.0°
C9	C8	N1	C7	179.4°	180.0°
C9	C8	N1	C6	179.6°	179.9°
C8	C9	N2	C10	21.2°	7.5°
C9	C8	C7	C5	179.7°	179.9°
C9	C8	C7	C11	1.5°	0.2°
C9	C8	N1	H4	0.4°	0.3°
C8	C9	N2	H5	158.8°	172.5°
N2	C9	C8	N1	175.7°	166.9°
N2	C9	C8	C7	5.0°	13.2°
C9	N2	C10	H5	180.0°	180.0°
C9	N2	C10	C11	47.7°	38.4°
C9	N2	C10	H6	72.6°	82.4°
C9	N2	C10	H7	167.9°	159.2°
C8	N1	C6	H4	180.0°	179.8°
C8	N1	C6	C2	178.4°	180.0°
C8	N1	C6	C5	0.1°	0.1°
N1	C8	C7	C5	0.3°	0.1°
N1	C8	C7	C11	179.1°	179.8°
C6	N1	C8	C7	0.2°	0.1°
N1	C6	C2	C5	178.1°	179.9°
N1	C6	C2	C3	179.2°	180.0°
N1	C6	C5	C7	0.1°	0.0°
N1	C6	C5	C4	179.7°	180.0°
C8	C7	C5	C6	0.2°	0.1°
C8	C7	C11	C10	24.1°	29.2°
C8	C7	C5	C11	178.7°	179.8°
C8	C7	C5	C4	179.5°	179.9°
C7	C8	N1	H4	179.8°	179.7°
C8	C7	C11	H9	143.9°	90.6°
C8	C7	C11	H8	95.7°	149.0°
N2	C10	C11	H6	120.2°	120.8°
N2	C10	C11	H7	120.2°	120.7°
N2	C10	C11	C7	44.4°	46.1°
N2	C10	H6	H7	119.3°	118.4°
N2	C10	C11	H9	164.2°	73.7°
N2	C10	C11	H8	75.5°	165.9°
C2	C6	C5	C7	178.4°	179.9°
C6	C2	C3	C1	1.7°	0.1°
C2	C6	C5	C4	1.8°	0.1°
C2	C6	N1	H4	1.6°	0.1°
C6	C2	C3	H2	178.3°	180.0°
C3	C2	C6	C5	2.7°	0.1°
C2	C3	C1	H2	180.0°	179.9°
C2	C3	C1	C4	0.1°	0.1°
C2	C3	C1	H1	179.9°	180.0°
C6	C5	C7	C4	179.8°	180.0°
C6	C5	C7	C11	178.9°	179.8°
C6	C5	C4	C1	0.1°	0.1°
C5	C6	N1	H4	179.9°	179.8°
C6	C5	C4	H3	179.9°	179.9°
C10	C11	C7	C5	154.4°	150.7°
C10	C11	C7	H9	119.8°	119.8°
C10	C11	C7	H8	119.9°	119.8°
C11	C10	H6	H7	119.3°	118.6°
C11	C10	N2	H5	132.3°	141.6°
C10	C11	H9	H8	120.4°	120.4°
C7	C5	C4	C1	179.7°	179.9°
C7	C5	C4	H3	0.4°	0.1°
C5	C7	C11	H9	34.6°	89.6°
C5	C7	C11	H8	85.7°	30.8°
C11	C7	C5	C4	0.9°	0.2°
C7	C11	C10	H6	75.8°	74.7°
C7	C11	C10	H7	164.6°	166.8°
C7	C11	H9	H8	120.5°	120.3°
C3	C1	C4	C5	1.0°	0.1°
C3	C1	C4	H1	180.0°	179.9°
C3	C1	C4	H3	178.9°	179.9°
C5	C4	C1	H3	180.0°	180.0°
C5	C4	C1	H1	179.0°	180.0°
C4	C1	C3	H2	179.9°	180.0°
H3	C4	C1	H1	1.1°	0.0°
H6	C10	N2	H5	107.4°	97.6°
H6	C10	C11	H9	44.0°	165.5°
H6	C10	C11	H8	164.3°	45.1°
H7	C10	N2	H5	12.1°	20.8°
H7	C10	C11	H9	75.5°	47.0°
H7	C10	C11	H8	44.8°	73.4°
H10	C13	C15	H12	4.6°	0.3°
H1	C1	C3	H2	0.1°	0.1°

Release date:	2024-10-02
Definition date:	2023-12-05
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	8R7W