1XR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C10	sing	1.53Å	1.53Å
C12	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.53Å
C10	N1	sing	1.47Å	1.49Å
N1	C2	sing	1.47Å	1.48Å
C2	C1	sing	1.53Å	1.52Å
C2	C3	sing	1.51Å	1.53Å
C8	C9	doub	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C9	C4	sing	1.40Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.47Å	1.49Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C3	O1	doub	1.21Å	1.22Å
C6	C5	sing	1.38Å	1.38Å	Aromatic
C6	CL1	sing	1.74Å	1.74Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C13	H16	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C13	H18	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
N1	H9	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C10	C12	109.2°	109.5°
C13	C10	C11	109.5°	109.5°
C13	C10	N1	111.2°	109.5°
C10	C13	H16	109.5°	109.5°
C10	C13	H17	109.5°	109.5°
C10	C13	H18	109.5°	109.5°
C12	C10	C11	109.1°	109.5°
C12	C10	N1	106.7°	109.4°
C10	C12	H15	109.5°	109.5°
C10	C12	H13	109.5°	109.5°
C10	C12	H14	109.4°	109.4°
C11	C10	N1	111.0°	109.5°
C10	C11	H10	109.5°	109.5°
C10	C11	H11	109.5°	109.5°
C10	C11	H12	109.5°	109.5°
C10	N1	C2	120.2°	111.0°
C10	N1	H9	106.8°	111.0°
N1	C2	C1	109.5°	109.4°
N1	C2	C3	110.0°	109.5°
N1	C2	H4	109.4°	109.5°
C2	N1	H9	106.7°	111.0°
C1	C2	C3	110.3°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C1	H2	109.4°	109.4°
C1	C2	H4	108.8°	109.5°
C2	C3	C4	119.3°	120.0°
C2	C3	O1	119.8°	120.0°
C3	C2	H4	108.7°	109.5°
C9	C8	C7	120.6°	120.2°
C8	C9	C4	120.3°	119.8°
C9	C8	H7	119.7°	119.9°
C8	C9	H8	119.8°	120.1°
C8	C7	C6	118.9°	120.4°
C8	C7	H6	120.5°	119.8°
C7	C8	H7	119.7°	119.9°
C9	C4	C3	121.2°	120.1°
C9	C4	C5	119.2°	119.7°
C4	C9	H8	119.9°	120.1°
C7	C6	C5	121.5°	120.1°
C7	C6	CL1	119.1°	119.9°
C6	C7	H6	120.6°	119.9°
C3	C4	C5	119.6°	120.1°
C4	C3	O1	120.9°	120.0°
C4	C5	C6	119.4°	119.8°
C4	C5	H5	120.3°	120.2°
C5	C6	CL1	119.4°	119.9°
C6	C5	H5	120.3°	120.0°
H1	C1	H3	109.5°	109.5°
H1	C1	H2	109.5°	109.4°
H3	C1	H2	109.5°	109.4°
H10	C11	H11	109.5°	109.5°
H10	C11	H12	109.4°	109.4°
H11	C11	H12	109.4°	109.5°
H16	C13	H17	109.5°	109.5°
H16	C13	H18	109.5°	109.4°
H17	C13	H18	109.5°	109.4°
H15	C12	H13	109.5°	109.5°
H15	C12	H14	109.5°	109.4°
H13	C12	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C10	C12	C11	119.7°	120.0°
C13	C10	C12	N1	120.3°	120.0°
C13	C10	C11	N1	123.1°	120.0°
C13	C10	N1	C2	33.9°	56.6°
C13	C10	C11	H10	180.0°	174.1°
C13	C10	C11	H11	60.0°	65.8°
C13	C10	C11	H12	60.0°	54.2°
C10	C13	H16	H17	120.0°	120.0°
C10	C13	H16	H18	120.0°	120.0°
C10	C13	H17	H18	120.0°	120.0°
C13	C10	C12	H15	180.0°	179.9°
C13	C10	C12	H13	60.0°	60.0°
C13	C10	C12	H14	60.0°	60.0°
C13	C10	N1	H9	155.3°	67.4°
C12	C10	C11	N1	117.3°	120.0°
C12	C10	N1	C2	152.9°	176.6°
C12	C10	C11	H10	60.5°	65.9°
C12	C10	C11	H11	179.5°	54.2°
C12	C10	C11	H12	59.5°	174.2°
C12	C10	C13	H16	180.0°	55.8°
C12	C10	C13	H17	60.0°	64.2°
C12	C10	C13	H18	60.0°	175.8°
C10	C12	H15	H13	120.0°	120.1°
C10	C12	H15	H14	120.0°	119.9°
C10	C12	H13	H14	120.0°	119.9°
C12	C10	N1	H9	85.6°	52.6°
C11	C10	N1	C2	88.3°	63.4°
C10	C11	H10	H11	120.0°	120.0°
C10	C11	H10	H12	120.0°	120.0°
C10	C11	H11	H12	120.0°	120.0°
C11	C10	C13	H16	60.5°	64.2°
C11	C10	C13	H17	179.5°	175.8°
C11	C10	C13	H18	59.5°	55.8°
C11	C10	C12	H15	60.4°	59.9°
C11	C10	C12	H13	59.7°	180.0°
C11	C10	C12	H14	179.6°	60.0°
C11	C10	N1	H9	33.2°	172.6°
C10	N1	C2	H9	121.5°	124.0°
C10	N1	C2	C1	67.1°	108.1°
C10	N1	C2	C3	171.4°	131.9°
C10	N1	C2	H4	52.0°	11.9°
N1	C10	C11	H10	56.8°	54.1°
N1	C10	C11	H11	63.2°	174.2°
N1	C10	C11	H12	176.8°	65.8°
N1	C10	C13	H16	62.4°	175.7°
N1	C10	C13	H17	57.6°	55.7°
N1	C10	C13	H18	177.6°	64.2°
N1	C10	C12	H15	59.6°	60.1°
N1	C10	C12	H13	179.7°	60.0°
N1	C10	C12	H14	60.4°	180.0°
N1	C2	C1	C3	121.3°	120.0°
N1	C2	C1	H4	119.5°	120.0°
N1	C2	C3	H4	119.8°	120.0°
N1	C2	C3	C4	126.0°	165.0°
N1	C2	C3	O1	55.2°	15.0°
N1	C2	C1	H1	180.0°	62.9°
N1	C2	C1	H3	60.0°	57.2°
N1	C2	C1	H2	60.0°	177.1°
C1	C2	C3	H4	119.2°	120.1°
C1	C2	C3	C4	113.0°	75.0°
C1	C2	C3	O1	65.7°	104.9°
C2	C1	H1	H3	120.0°	120.1°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H3	H2	120.0°	119.9°
C1	C2	N1	H9	54.4°	15.9°
C2	C3	C4	C9	30.5°	0.3°
C2	C3	C4	O1	178.7°	180.0°
C2	C3	C4	C5	151.5°	180.0°
C3	C2	C1	H1	58.7°	177.1°
C3	C2	C1	H3	178.7°	62.8°
C3	C2	C1	H2	61.3°	57.1°
C3	C2	N1	H9	67.1°	104.1°
C9	C8	C7	H7	180.0°	179.5°
C8	C9	C4	H8	180.0°	179.5°
C9	C8	C7	C6	0.0°	0.2°
C8	C9	C4	C3	179.4°	179.8°
C8	C9	C4	C5	1.4°	0.6°
C9	C8	C7	H6	179.9°	179.7°
C7	C8	C9	C4	0.6°	0.5°
C8	C7	C6	H6	180.0°	180.0°
C8	C7	C6	C5	0.4°	0.0°
C8	C7	C6	CL1	180.0°	180.0°
C7	C8	C9	H8	179.4°	180.0°
C9	C4	C3	C5	178.0°	179.7°
C9	C4	C3	O1	148.3°	179.7°
C9	C4	C5	C6	1.6°	0.3°
C9	C4	C5	H5	178.3°	179.8°
C4	C9	C8	H7	179.4°	180.0°
C7	C6	C5	C4	1.2°	0.0°
C7	C6	C5	CL1	179.6°	180.0°
C7	C6	C5	H5	178.8°	179.9°
C6	C7	C8	H7	179.9°	179.7°
C3	C4	C5	C6	179.7°	180.0°
C4	C3	C2	H4	6.2°	45.0°
C3	C4	C5	H5	0.3°	0.1°
C3	C4	C9	H8	0.6°	0.3°
C5	C4	C3	O1	29.8°	0.1°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	CL1	179.2°	179.9°
C5	C4	C9	H8	178.6°	179.9°
O1	C3	C2	H4	175.0°	135.0°
C5	C6	C7	H6	179.6°	180.0°
CL1	C6	C5	H5	0.8°	0.0°
CL1	C6	C7	H6	0.0°	0.1°
H1	C1	H3	H2	120.0°	120.0°
H1	C1	C2	H4	60.5°	57.1°
H3	C1	C2	H4	59.5°	177.2°
H2	C1	C2	H4	179.5°	62.9°
H4	C2	N1	H9	173.6°	135.9°
H10	C11	H11	H12	120.0°	120.0°
H16	C13	H17	H18	120.0°	119.9°
H15	C12	H13	H14	120.0°	120.0°
H6	C7	C8	H7	0.1°	0.2°
H7	C8	C9	H8	0.6°	0.5°

Release date:	2024-05-15
Definition date:	2022-11-17
Last modified:	2024-05-10
Release status:	REL
Processing site:	PDBC
Derived from:	8HFL