X6R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F	C2	sing	1.35Å	1.35Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.36Å	1.36Å	Aromatic
N1	C1	sing	1.40Å	1.40Å
C1	C16	doub	1.41Å	1.41Å	Aromatic
C4	C5	doub	1.40Å	1.41Å	Aromatic
C16	C5	sing	1.42Å	1.42Å	Aromatic
C16	C15	sing	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.40Å	1.41Å	Aromatic
C15	C7	doub	1.38Å	1.38Å	Aromatic
C6	N2	doub	1.31Å	1.31Å	Aromatic
C7	N2	sing	1.33Å	1.33Å	Aromatic
C7	N3	sing	1.40Å	1.40Å
C8	N3	sing	1.37Å	1.37Å	Aromatic
C8	C9	doub	1.34Å	1.34Å	Aromatic
N3	C14	sing	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.46Å	1.46Å	Aromatic
C14	C13	doub	1.39Å	1.39Å	Aromatic
C14	C10	sing	1.41Å	1.41Å	Aromatic
C13	N4	sing	1.32Å	1.32Å	Aromatic
C10	C11	doub	1.40Å	1.40Å	Aromatic
N4	C12	doub	1.32Å	1.32Å	Aromatic
C11	C12	sing	1.37Å	1.37Å	Aromatic
N1	H2	sing	0.97Å	1.00Å
N1	H1	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
C15	H11	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F	C2	C3	119.6°	119.7°
F	C2	C1	119.6°	119.7°
C3	C2	C1	120.8°	120.6°
C2	C3	C4	121.1°	121.2°
C2	C3	H3	119.4°	119.3°
C2	C1	N1	120.4°	120.3°
C2	C1	C16	119.2°	119.3°
C3	C4	C5	119.9°	119.8°
C3	C4	H4	120.0°	120.1°
C4	C3	H3	119.4°	119.4°
N1	C1	C16	120.4°	120.4°
C1	N1	H2	109.5°	120.0°
C1	N1	H1	109.4°	120.0°
C1	C16	C5	119.6°	119.5°
C1	C16	C15	122.1°	122.1°
C4	C5	C16	119.4°	119.5°
C4	C5	C6	121.9°	121.8°
C5	C4	H4	120.1°	120.1°
C5	C16	C15	118.3°	118.3°
C16	C5	C6	118.7°	118.7°
C16	C15	C7	118.5°	118.6°
C16	C15	H11	120.7°	120.7°
C5	C6	N2	120.1°	120.2°
C5	C6	H5	120.0°	119.9°
C15	C7	N2	121.5°	121.5°
C15	C7	N3	119.2°	119.3°
C7	C15	H11	120.7°	120.7°
C6	N2	C7	122.8°	122.7°
N2	C6	H5	119.9°	119.9°
N2	C7	N3	119.3°	119.2°
C7	N3	C8	125.1°	125.1°
C7	N3	C14	125.0°	125.1°
N3	C8	C9	109.9°	110.0°
C8	N3	C14	109.9°	109.8°
N3	C8	H6	125.1°	125.0°
C8	C9	C10	107.1°	107.0°
C9	C8	H6	125.1°	125.0°
C8	C9	H7	126.5°	126.5°
N3	C14	C13	134.5°	134.4°
N3	C14	C10	107.0°	107.0°
C9	C10	C14	106.1°	106.2°
C9	C10	C11	135.3°	135.2°
C10	C9	H7	126.4°	126.5°
C13	C14	C10	118.5°	118.5°
C14	C13	N4	120.2°	120.3°
C14	C13	H10	119.9°	119.9°
C14	C10	C11	118.7°	118.6°
C13	N4	C12	122.6°	122.5°
N4	C13	H10	119.9°	119.8°
C10	C11	C12	118.7°	118.7°
C10	C11	H8	120.6°	120.6°
N4	C12	C11	121.4°	121.3°
N4	C12	H9	119.3°	119.4°
C12	C11	H8	120.7°	120.7°
C11	C12	H9	119.3°	119.3°
H2	N1	H1	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F	C2	C3	C1	180.0°	179.5°
F	C2	C3	C4	180.0°	179.9°
F	C2	C1	N1	0.1°	0.2°
F	C2	C1	C16	179.9°	179.7°
F	C2	C3	H3	0.0°	0.0°
C2	C3	C4	H3	180.0°	179.9°
C3	C2	C1	N1	180.0°	179.7°
C3	C2	C1	C16	0.1°	0.8°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	H4	180.0°	179.7°
C1	C2	C3	C4	0.0°	0.5°
C2	C1	N1	C16	179.8°	179.5°
C2	C1	C16	C5	0.2°	0.5°
C2	C1	C16	C15	179.8°	179.9°
C2	C1	N1	H2	180.0°	179.5°
C2	C1	N1	H1	60.0°	0.2°
C1	C2	C3	H3	180.0°	179.5°
C3	C4	C5	H4	180.0°	179.7°
C3	C4	C5	C16	0.1°	0.3°
C3	C4	C5	C6	179.9°	179.8°
N1	C1	C16	C5	180.0°	180.0°
N1	C1	C16	C15	0.1°	0.5°
C1	N1	H2	H1	120.0°	179.7°
C1	C16	C5	C4	0.2°	0.0°
C1	C16	C5	C15	180.0°	179.5°
C1	C16	C5	C6	179.9°	180.0°
C1	C16	C15	C7	179.7°	179.5°
C16	C1	N1	H2	0.2°	0.0°
C16	C1	N1	H1	120.2°	179.7°
C1	C16	C15	H11	0.4°	0.6°
C4	C5	C16	C6	179.8°	180.0°
C4	C5	C16	C15	179.8°	179.4°
C4	C5	C6	N2	179.9°	179.9°
C4	C5	C6	H5	0.0°	0.0°
C5	C4	C3	H3	180.0°	179.9°
C5	C16	C15	C7	0.4°	1.0°
C16	C5	C6	N2	0.1°	0.0°
C16	C5	C4	H4	179.9°	180.0°
C16	C5	C6	H5	179.9°	180.0°
C5	C16	C15	H11	179.6°	180.0°
C15	C16	C5	C6	0.1°	0.5°
C16	C15	C7	H11	180.0°	179.0°
C16	C15	C7	N2	0.5°	1.1°
C16	C15	C7	N3	179.9°	179.5°
C5	C6	N2	H5	180.0°	179.9°
C5	C6	N2	C7	0.0°	0.1°
C6	C5	C4	H4	0.1°	0.0°
C15	C7	N2	C6	0.3°	0.6°
C15	C7	N2	N3	179.6°	179.4°
C15	C7	N3	C8	0.4°	0.3°
C15	C7	N3	C14	179.7°	179.5°
C6	N2	C7	N3	180.0°	180.0°
N2	C7	N3	C8	180.0°	179.7°
N2	C7	N3	C14	0.1°	0.0°
C7	N2	C6	H5	180.0°	180.0°
N2	C7	C15	H11	179.5°	180.0°
C7	N3	C8	C14	180.0°	179.8°
C7	N3	C8	C9	179.7°	179.8°
C7	N3	C14	C13	0.0°	0.1°
C7	N3	C14	C10	180.0°	179.7°
C7	N3	C8	H6	0.3°	0.3°
N3	C7	C15	H11	0.2°	0.5°
N3	C8	C9	H6	180.0°	180.0°
N3	C8	C9	C10	0.4°	0.0°
C8	N3	C14	C13	180.0°	179.7°
C8	N3	C14	C10	0.0°	0.0°
N3	C8	C9	H7	179.6°	180.0°
C9	C8	N3	C14	0.2°	0.0°
C8	C9	C10	H7	180.0°	180.0°
C8	C9	C10	C14	0.3°	0.0°
C8	C9	C10	C11	179.9°	180.0°
N3	C14	C10	C9	0.2°	0.0°
N3	C14	C13	C10	180.0°	179.6°
N3	C14	C13	N4	180.0°	180.0°
N3	C14	C10	C11	180.0°	180.0°
C14	N3	C8	H6	179.8°	180.0°
N3	C14	C13	H10	0.0°	0.1°
C9	C10	C14	C13	179.8°	179.7°
C9	C10	C14	C11	179.8°	180.0°
C9	C10	C11	C12	179.7°	180.0°
C10	C9	C8	H6	179.6°	180.0°
C9	C10	C11	H8	0.3°	0.0°
C14	C13	N4	H10	180.0°	180.0°
C13	C14	C10	C11	0.0°	0.3°
C14	C13	N4	C12	0.0°	0.1°
C10	C14	C13	N4	0.0°	0.3°
C14	C10	C11	C12	0.0°	0.0°
C10	C14	C13	H10	180.0°	179.7°
C14	C10	C9	H7	179.7°	180.0°
C14	C10	C11	H8	180.0°	180.0°
C13	N4	C12	C11	0.0°	0.1°
C13	N4	C12	H9	180.0°	179.9°
C10	C11	C12	N4	0.0°	0.1°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	C9	H7	0.1°	0.0°
C10	C11	C12	H9	180.0°	180.0°
N4	C12	C11	H9	180.0°	179.9°
C12	N4	C13	H10	180.0°	179.9°
N4	C12	C11	H8	180.0°	179.8°
H4	C4	C3	H3	0.0°	0.2°
H6	C8	C9	H7	0.4°	0.0°
H8	C11	C12	H9	0.0°	0.0°

Release date:	2024-09-04
Definition date:	2023-10-24
Last modified:	2024-08-30
Release status:	REL
Processing site:	RCSB
Derived from:	8UQ7