R1U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.46Å	1.42Å	Aromatic
C1	N1	doub	1.30Å	1.32Å	Aromatic
C3	C2	doub	1.40Å	1.40Å	Aromatic
C3	N2	sing	1.32Å	1.34Å	Aromatic
C2	C14	sing	1.41Å	1.41Å	Aromatic
N1	N	sing	1.40Å	1.37Å	Aromatic
N2	C4	doub	1.32Å	1.34Å	Aromatic
C14	N	sing	1.37Å	1.37Å	Aromatic
C14	C5	doub	1.40Å	1.40Å	Aromatic
N	C	sing	1.47Å	1.46Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	N3	sing	1.40Å	1.42Å
N3	C6	sing	1.35Å	1.35Å
C6	C7	sing	1.51Å	1.52Å
C6	O	doub	1.21Å	1.23Å
C7	C8	sing	1.51Å	1.51Å
C8	C13	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C12	CL	sing	1.74Å	1.74Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C3	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	111.7°	107.8°
C1	C2	C3	139.9°	134.8°
C1	C2	C14	104.2°	106.2°
C2	C1	H13	124.1°	126.1°
C1	N1	N	106.4°	110.1°
N1	C1	H13	124.1°	126.1°
C2	C3	N2	124.7°	120.3°
C3	C2	C14	115.8°	119.0°
C2	C3	H9	117.7°	119.9°
C3	N2	C4	117.9°	122.4°
N2	C3	H9	117.7°	119.9°
C2	C14	N	106.3°	106.9°
C2	C14	C5	120.7°	118.2°
N1	N	C14	111.3°	109.1°
N1	N	C	118.9°	125.4°
N2	C4	C5	123.6°	121.4°
N2	C4	H2	118.2°	119.3°
N	C14	C5	133.0°	134.9°
C14	N	C	129.8°	125.5°
C14	C5	C4	117.3°	118.7°
C14	C5	N3	122.6°	120.7°
N	C	H10	109.5°	109.5°
N	C	H11	109.5°	109.4°
N	C	H12	109.5°	109.5°
C4	C5	N3	120.1°	120.6°
C5	C4	H2	118.2°	119.4°
C5	N3	C6	126.1°	120.0°
C5	N3	H1	116.9°	120.0°
N3	C6	C7	114.5°	120.0°
N3	C6	O	123.8°	120.0°
C6	N3	H1	116.9°	120.0°
C7	C6	O	121.8°	120.0°
C6	C7	C8	113.4°	109.5°
C6	C7	H3	108.4°	109.5°
C6	C7	H4	108.5°	109.5°
C7	C8	C13	120.3°	120.0°
C7	C8	C9	120.9°	120.0°
C8	C7	H3	108.5°	109.5°
C8	C7	H4	108.5°	109.5°
C13	C8	C9	118.8°	120.1°
C8	C13	C12	119.6°	119.9°
C8	C13	H6	120.2°	120.0°
C8	C9	C10	120.9°	120.0°
C8	C9	H8	119.6°	120.0°
C13	C12	CL	118.9°	120.0°
C13	C12	C11	121.9°	120.1°
C12	C13	H6	120.2°	120.1°
C9	C10	C11	120.3°	120.0°
C9	C10	H5	119.9°	120.0°
C10	C9	H8	119.5°	120.0°
CL	C12	C11	119.2°	120.0°
C12	C11	C10	118.6°	119.9°
C12	C11	H7	120.7°	120.0°
C11	C10	H5	119.9°	120.0°
C10	C11	H7	120.7°	120.0°
H3	C7	H4	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	H13	180.0°	180.0°
C1	C2	C3	C14	179.2°	180.0°
C1	C2	C3	N2	179.0°	180.0°
C2	C1	N1	N	0.2°	0.0°
C1	C2	C14	N	0.1°	0.0°
C1	C2	C14	C5	179.9°	180.0°
C1	C2	C3	H9	1.0°	0.0°
N1	C1	C2	C3	179.1°	180.0°
N1	C1	C2	C14	0.2°	0.0°
C1	N1	N	C14	0.2°	0.1°
C1	N1	N	C	179.3°	180.0°
C2	C3	N2	H9	180.0°	179.9°
C2	C3	N2	C4	0.4°	0.1°
C3	C2	C14	N	179.4°	180.0°
C3	C2	C14	C5	0.6°	0.1°
C3	C2	C1	H13	0.9°	0.0°
N2	C3	C2	C14	0.2°	0.0°
C3	N2	C4	C5	0.2°	0.1°
C3	N2	C4	H2	179.8°	180.0°
C2	C14	N	N1	0.0°	0.1°
C2	C14	N	C5	180.0°	179.9°
C2	C14	N	C	179.3°	180.0°
C2	C14	C5	C4	1.2°	0.0°
C2	C14	C5	N3	175.0°	180.0°
C14	C2	C3	H9	179.7°	179.9°
C14	C2	C1	H13	179.8°	180.0°
N1	N	C14	C	179.3°	179.9°
N1	N	C14	C5	180.0°	180.0°
N1	N	C	H10	0.0°	95.2°
N1	N	C	H11	120.0°	144.8°
N1	N	C	H12	120.0°	24.9°
N	N1	C1	H13	179.8°	180.0°
N2	C4	C5	C14	1.1°	0.1°
N2	C4	C5	H2	180.0°	179.8°
N2	C4	C5	N3	175.3°	179.9°
C4	N2	C3	H9	179.5°	180.0°
N	C14	C5	C4	178.8°	179.9°
N	C14	C5	N3	5.0°	0.1°
C14	N	C	H10	179.3°	84.9°
C14	N	C	H11	60.7°	35.1°
C14	N	C	H12	59.3°	155.0°
C5	C14	N	C	0.7°	0.1°
C14	C5	C4	N3	176.4°	180.0°
C14	C5	N3	C6	92.0°	145.4°
C14	C5	N3	H1	88.0°	34.7°
C14	C5	C4	H2	178.9°	179.9°
N	C	H10	H11	120.0°	119.9°
N	C	H10	H12	120.0°	120.0°
N	C	H11	H12	120.0°	120.0°
C4	C5	N3	C6	84.2°	34.6°
C4	C5	N3	H1	95.8°	145.3°
C5	N3	C6	H1	180.0°	179.9°
C5	N3	C6	C7	175.4°	175.5°
C5	N3	C6	O	4.2°	4.5°
N3	C5	C4	H2	4.7°	0.1°
N3	C6	C7	O	179.7°	180.0°
N3	C6	C7	C8	164.0°	180.0°
N3	C6	C7	H3	75.4°	60.0°
N3	C6	C7	H4	43.4°	60.0°
C6	C7	C8	H3	120.6°	120.0°
C6	C7	C8	H4	120.6°	120.0°
C6	C7	C8	C13	88.0°	90.0°
C6	C7	C8	C9	88.6°	90.3°
C7	C6	N3	H1	4.6°	4.5°
C6	C7	H3	H4	118.2°	120.0°
O	C6	C7	C8	15.7°	0.0°
O	C6	N3	H1	175.8°	175.5°
O	C6	C7	H3	104.9°	120.0°
O	C6	C7	H4	136.2°	120.0°
C7	C8	C13	C9	176.7°	179.7°
C7	C8	C13	C12	174.4°	180.0°
C7	C8	C9	C10	174.9°	179.7°
C8	C7	H3	H4	118.2°	120.0°
C7	C8	C13	H6	5.6°	0.1°
C7	C8	C9	H8	5.1°	0.1°
C8	C13	C12	H6	180.0°	179.9°
C13	C8	C9	C10	1.8°	0.6°
C8	C13	C12	CL	176.6°	180.0°
C8	C13	C12	C11	1.1°	0.0°
C13	C8	C7	H3	151.4°	30.0°
C13	C8	C7	H4	32.5°	150.0°
C13	C8	C9	H8	178.2°	179.7°
C9	C8	C13	C12	2.3°	0.3°
C8	C9	C10	H8	180.0°	179.6°
C8	C9	C10	C11	0.1°	0.6°
C9	C8	C7	H3	32.0°	149.7°
C9	C8	C7	H4	150.8°	29.7°
C8	C9	C10	H5	179.9°	179.8°
C9	C8	C13	H6	177.7°	179.8°
C13	C12	CL	C11	177.8°	180.0°
C13	C12	C11	C10	0.6°	0.1°
C13	C12	C11	H7	179.4°	179.8°
C9	C10	C11	C12	1.1°	0.3°
C9	C10	C11	H5	180.0°	179.6°
C9	C10	C11	H7	178.9°	179.9°
CL	C12	C11	C10	178.3°	180.0°
CL	C12	C13	H6	3.4°	0.1°
CL	C12	C11	H7	1.7°	0.3°
C12	C11	C10	H7	180.0°	179.7°
C12	C11	C10	H5	178.9°	179.9°
C11	C12	C13	H6	178.9°	179.9°
C11	C10	C9	H8	179.9°	179.7°
H5	C10	C11	H7	1.1°	0.3°
H5	C10	C9	H8	0.1°	0.1°
H10	C	H11	H12	120.0°	120.1°

Release date:	2023-11-08
Definition date:	2023-08-21
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GKY