YFJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C15	doub	1.32Å	1.34Å	Aromatic
N3	C16	sing	1.32Å	1.34Å	Aromatic
C15	C13	sing	1.38Å	1.38Å	Aromatic
C16	C14	doub	1.38Å	1.38Å	Aromatic
C13	C12	doub	1.40Å	1.39Å	Aromatic
C14	C12	sing	1.40Å	1.39Å	Aromatic
C12	C2	sing	1.48Å	1.49Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C6	sing	1.40Å	1.40Å	Aromatic
N1	C6	sing	1.38Å	1.38Å	Aromatic
N1	C8	sing	1.37Å	1.37Å	Aromatic
O1	C9	doub	1.22Å	1.24Å
C3	C1	sing	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.41Å	1.40Å	Aromatic
C8	C9	sing	1.47Å	1.41Å
C8	C7	doub	1.37Å	1.38Å	Aromatic
C9	N2	sing	1.35Å	1.34Å
C1	C4	doub	1.36Å	1.39Å	Aromatic
C5	C7	sing	1.40Å	1.44Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C7	C11	sing	1.51Å	1.50Å
N2	C10	sing	1.46Å	1.46Å
C10	C11	sing	1.53Å	1.52Å
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	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C14	H11	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	N3	C16	116.7°	122.0°
N3	C15	C13	123.6°	120.9°
N3	C15	H12	118.2°	119.5°
N3	C16	C14	123.5°	120.9°
N3	C16	H13	118.3°	119.6°
C15	C13	C12	119.2°	119.0°
C15	C13	H10	120.4°	120.5°
C13	C15	H12	118.2°	119.6°
C16	C14	C12	119.3°	119.0°
C16	C14	H11	120.3°	120.5°
C14	C16	H13	118.3°	119.5°
C13	C12	C14	117.3°	118.2°
C13	C12	C2	121.2°	120.9°
C12	C13	H10	120.4°	120.5°
C14	C12	C2	120.6°	120.9°
C12	C14	H11	120.3°	120.5°
C12	C2	C3	121.7°	120.2°
C12	C2	C6	120.9°	120.1°
C3	C2	C6	117.1°	119.7°
C2	C3	C1	121.2°	120.4°
C2	C3	H2	119.4°	119.8°
C2	C6	N1	129.3°	132.9°
C2	C6	C5	122.3°	119.4°
C6	N1	C8	108.9°	108.7°
N1	C6	C5	108.4°	107.6°
C6	N1	H4	125.6°	125.6°
N1	C8	C9	126.6°	130.4°
N1	C8	C7	109.4°	109.2°
C8	N1	H4	125.5°	125.7°
O1	C9	C8	124.0°	121.6°
O1	C9	N2	121.3°	121.5°
C3	C1	C4	120.9°	120.8°
C3	C1	H1	119.6°	119.6°
C1	C3	H2	119.4°	119.8°
C6	C5	C7	106.4°	106.7°
C6	C5	C4	118.9°	119.4°
C9	C8	C7	124.1°	120.4°
C8	C9	N2	114.6°	116.9°
C8	C7	C5	106.9°	107.8°
C8	C7	C11	121.2°	121.7°
C9	N2	C10	123.3°	122.6°
C9	N2	H5	118.4°	118.7°
C1	C4	C5	119.5°	120.3°
C1	C4	H3	120.2°	119.9°
C4	C1	H1	119.5°	119.6°
C7	C5	C4	134.7°	133.9°
C5	C7	C11	131.9°	130.5°
C5	C4	H3	120.3°	119.8°
C7	C11	C10	108.5°	108.8°
C7	C11	H8	109.7°	109.6°
C7	C11	H9	109.7°	109.6°
N2	C10	C11	111.9°	112.5°
N2	C10	H6	108.9°	108.9°
N2	C10	H7	108.8°	108.8°
C10	N2	H5	118.3°	118.6°
C11	C10	H6	108.9°	108.9°
C11	C10	H7	108.9°	108.9°
C10	C11	H8	109.7°	109.6°
C10	C11	H9	109.7°	109.6°
H6	C10	H7	109.5°	108.9°
H8	C11	H9	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C15	C13	H12	180.0°	180.0°
C15	N3	C16	C14	5.7°	0.0°
N3	C15	C13	C12	0.3°	0.0°
N3	C15	C13	H10	179.7°	179.9°
C15	N3	C16	H13	174.3°	180.0°
C16	N3	C15	C13	4.6°	0.1°
N3	C16	C14	H13	180.0°	180.0°
N3	C16	C14	C12	1.9°	0.0°
C16	N3	C15	H12	175.4°	180.0°
N3	C16	C14	H11	178.1°	180.0°
C15	C13	C12	H10	180.0°	180.0°
C15	C13	C12	C14	4.1°	0.0°
C15	C13	C12	C2	173.4°	180.0°
C16	C14	C12	C13	3.1°	0.1°
C16	C14	C12	H11	180.0°	180.0°
C16	C14	C12	C2	172.5°	180.0°
C13	C12	C14	C2	169.4°	179.9°
C13	C12	C2	C3	48.2°	49.9°
C13	C12	C2	C6	126.1°	130.0°
C12	C13	C15	H12	179.8°	180.0°
C13	C12	C14	H11	176.9°	180.0°
C14	C12	C2	C3	142.8°	130.0°
C14	C12	C2	C6	42.8°	50.1°
C14	C12	C13	H10	175.9°	180.0°
C12	C14	C16	H13	178.1°	180.0°
C12	C2	C3	C6	174.5°	180.0°
C12	C2	C6	N1	3.5°	0.0°
C12	C2	C3	C1	176.7°	180.0°
C12	C2	C6	C5	176.3°	180.0°
C2	C12	C13	H10	6.6°	0.1°
C12	C2	C3	H2	3.3°	0.0°
C2	C12	C14	H11	7.5°	0.0°
C3	C2	C6	N1	178.1°	180.0°
C2	C3	C1	H2	180.0°	180.0°
C3	C2	C6	C5	1.7°	0.0°
C2	C3	C1	C4	2.5°	0.0°
C2	C3	C1	H1	177.5°	180.0°
C2	C6	N1	C5	179.8°	180.0°
C2	C6	N1	C8	178.7°	180.0°
C6	C2	C3	C1	2.2°	0.1°
C2	C6	C5	C7	178.8°	179.9°
C2	C6	C5	C4	1.5°	0.0°
C2	C6	N1	H4	1.3°	0.2°
C6	C2	C3	H2	177.8°	180.0°
C6	N1	C8	H4	180.0°	179.8°
C6	N1	C8	C9	179.7°	179.9°
C6	N1	C8	C7	0.9°	0.0°
N1	C6	C5	C7	1.4°	0.0°
N1	C6	C5	C4	178.3°	180.0°
N1	C8	C9	O1	4.0°	13.1°
C8	N1	C6	C5	1.4°	0.0°
N1	C8	C9	C7	178.6°	180.0°
N1	C8	C9	N2	176.0°	166.9°
N1	C8	C7	C5	0.0°	0.1°
N1	C8	C7	C11	179.9°	179.8°
O1	C9	C8	N2	180.0°	180.0°
O1	C9	C8	C7	177.3°	166.8°
O1	C9	N2	C10	159.2°	172.5°
O1	C9	N2	H5	20.8°	7.5°
C3	C1	C4	H1	180.0°	180.0°
C3	C1	C4	C5	2.2°	0.0°
C3	C1	C4	H3	177.8°	180.0°
C6	C5	C7	C8	0.8°	0.1°
C6	C5	C4	C1	1.7°	0.1°
C6	C5	C7	C4	179.7°	180.0°
C6	C5	C7	C11	179.0°	179.8°
C5	C6	N1	H4	178.5°	179.8°
C6	C5	C4	H3	178.4°	180.0°
C9	C8	C7	C5	178.8°	179.9°
C9	C8	C7	C11	1.3°	0.2°
C8	C9	N2	C10	20.8°	7.5°
C9	C8	N1	H4	0.3°	0.3°
C8	C9	N2	H5	159.2°	172.5°
C7	C8	C9	N2	2.7°	13.2°
C8	C7	C5	C11	179.9°	179.9°
C8	C7	C5	C4	178.8°	180.0°
C8	C7	C11	C10	24.6°	29.2°
C7	C8	N1	H4	179.1°	179.7°
C8	C7	C11	H8	95.3°	90.6°
C8	C7	C11	H9	144.4°	149.0°
C9	N2	C10	H5	180.0°	180.0°
C9	N2	C10	C11	45.4°	38.4°
C9	N2	C10	H6	74.9°	82.4°
C9	N2	C10	H7	165.8°	159.1°
C1	C4	C5	C7	178.7°	179.9°
C1	C4	C5	H3	180.0°	180.0°
C4	C1	C3	H2	177.5°	180.0°
C5	C7	C11	C10	155.6°	150.6°
C7	C5	C4	H3	1.3°	0.0°
C5	C7	C11	H8	84.5°	89.6°
C5	C7	C11	H9	35.8°	30.8°
C4	C5	C7	C11	1.3°	0.2°
C5	C4	C1	H1	177.8°	180.0°
C7	C11	C10	N2	42.7°	46.0°
C7	C11	C10	H8	119.9°	119.8°
C7	C11	C10	H9	119.9°	119.8°
C7	C11	C10	H6	77.7°	74.7°
C7	C11	C10	H7	163.1°	166.7°
C7	C11	H8	H9	120.4°	120.3°
N2	C10	C11	H6	120.4°	120.8°
N2	C10	C11	H7	120.3°	120.7°
N2	C10	H6	H7	118.9°	118.5°
N2	C10	C11	H8	77.1°	73.7°
N2	C10	C11	H9	162.6°	165.8°
C11	C10	H6	H7	118.9°	118.5°
C11	C10	N2	H5	134.6°	141.6°
C10	C11	H8	H9	120.4°	120.3°
H3	C4	C1	H1	2.2°	0.0°
H6	C10	N2	H5	105.0°	97.7°
H6	C10	C11	H8	162.5°	165.5°
H6	C10	C11	H9	42.2°	45.1°
H7	C10	N2	H5	14.2°	20.9°
H7	C10	C11	H8	43.2°	46.9°
H7	C10	C11	H9	77.1°	73.5°
H10	C13	C15	H12	0.3°	0.0°
H1	C1	C3	H2	2.5°	0.0°
H11	C14	C16	H13	1.9°	0.0°

Release date:	2024-10-02
Definition date:	2023-12-04
Last modified:	2024-09-27
Release status:	REL
Processing site:	PDBE
Derived from:	8R7X