RP9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	C14	sing	1.89Å	1.90Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.41Å	Aromatic
C13	N4	sing	1.32Å	1.35Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
N4	C12	doub	1.32Å	1.35Å	Aromatic
C12	C16	sing	1.39Å	1.40Å	Aromatic
C12	N3	sing	1.39Å	1.41Å
N3	C11	sing	1.35Å	1.37Å
C11	O2	doub	1.21Å	1.24Å
C11	C10	sing	1.51Å	1.51Å
C10	C9	sing	1.53Å	1.51Å
C9	N1	sing	1.46Å	1.47Å
N1	C8	sing	1.36Å	1.38Å
N1	C7	sing	1.35Å	1.39Å
C8	N2	doub	1.30Å	1.29Å
O1	C7	doub	1.22Å	1.23Å
C7	C1	sing	1.47Å	1.45Å
N2	C2	sing	1.36Å	1.40Å
C1	C2	doub	1.41Å	1.42Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.39Å	1.40Å	Aromatic
C4	H41	sing	1.08Å	1.08Å
C5	H51	sing	1.08Å	1.08Å
C6	H61	sing	1.08Å	1.08Å
C8	H81	sing	1.08Å	1.08Å
C3	H31	sing	1.08Å	1.08Å
C10	H102	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C13	H131	sing	1.08Å	1.08Å
C15	H151	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
N3	H32	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	C14	C13	120.0°	120.4°
BR1	C14	C15	120.7°	120.3°
C13	C14	C15	119.3°	119.3°
C14	C13	N4	123.2°	120.9°
C14	C13	H131	118.4°	119.6°
C14	C15	C16	118.1°	118.5°
C14	C15	H151	121.0°	120.7°
C13	N4	C12	116.7°	121.6°
N4	C13	H131	118.4°	119.5°
C15	C16	C12	118.4°	119.1°
C16	C15	H151	121.0°	120.8°
C15	C16	H161	120.8°	120.4°
N4	C12	C16	123.9°	120.6°
N4	C12	N3	113.2°	119.7°
C16	C12	N3	121.9°	119.7°
C12	C16	H161	120.8°	120.5°
C12	N3	C11	128.5°	120.0°
C12	N3	H32	115.7°	120.0°
N3	C11	O2	123.9°	120.0°
N3	C11	C10	113.0°	120.0°
C11	N3	H32	115.7°	120.0°
O2	C11	C10	122.9°	120.0°
C11	C10	C9	117.9°	109.5°
C11	C10	H102	107.3°	109.5°
C11	C10	H101	107.3°	109.5°
C10	C9	N1	114.3°	109.5°
C9	C10	H102	107.3°	109.5°
C9	C10	H101	107.3°	109.5°
C10	C9	H91	108.3°	109.5°
C10	C9	H92	108.3°	109.5°
C9	N1	C8	122.6°	119.7°
C9	N1	C7	115.3°	119.7°
N1	C9	H91	108.2°	109.4°
N1	C9	H92	108.2°	109.4°
C8	N1	C7	122.1°	120.6°
N1	C8	N2	125.9°	123.4°
N1	C8	H81	117.1°	118.3°
N1	C7	O1	120.0°	121.3°
N1	C7	C1	114.5°	117.4°
C8	N2	C2	116.0°	121.6°
N2	C8	H81	117.1°	118.3°
O1	C7	C1	125.5°	121.3°
C7	C1	C2	118.9°	118.0°
C7	C1	C6	120.5°	121.9°
N2	C2	C1	122.6°	119.0°
N2	C2	C3	119.9°	121.7°
C2	C1	C6	120.6°	120.0°
C1	C2	C3	117.4°	119.3°
C1	C6	C5	119.6°	119.5°
C1	C6	H61	120.2°	120.2°
C2	C3	C4	121.3°	119.7°
C2	C3	H31	119.4°	120.1°
C6	C5	C4	119.9°	120.6°
C6	C5	H51	120.0°	119.7°
C5	C6	H61	120.2°	120.3°
C3	C4	C5	121.2°	120.8°
C3	C4	H41	119.4°	119.5°
C4	C3	H31	119.4°	120.2°
C5	C4	H41	119.4°	119.6°
C4	C5	H51	120.0°	119.7°
H102	C10	H101	109.5°	109.4°
H91	C9	H92	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	C14	C13	C15	179.3°	179.8°
BR1	C14	C13	N4	179.3°	180.0°
BR1	C14	C15	C16	179.6°	179.7°
BR1	C14	C13	H131	0.7°	0.0°
BR1	C14	C15	H151	0.4°	0.2°
C14	C13	N4	H131	180.0°	180.0°
C13	C14	C15	C16	1.1°	0.5°
C14	C13	N4	C12	2.6°	0.0°
C13	C14	C15	H151	178.9°	180.0°
C15	C14	C13	N4	1.4°	0.2°
C14	C15	C16	H151	180.0°	179.5°
C14	C15	C16	C12	3.0°	0.5°
C15	C14	C13	H131	178.6°	179.8°
C14	C15	C16	H161	177.1°	179.5°
C13	N4	C12	C16	7.1°	0.0°
C13	N4	C12	N3	175.9°	179.7°
C15	C16	C12	N4	7.4°	0.3°
C15	C16	C12	H161	180.0°	180.0°
C15	C16	C12	N3	175.3°	180.0°
N4	C12	C16	N3	167.9°	179.7°
N4	C12	N3	C11	168.3°	5.4°
C12	N4	C13	H131	177.4°	180.0°
N4	C12	C16	H161	172.6°	179.7°
N4	C12	N3	H32	11.7°	174.6°
C16	C12	N3	C11	22.6°	174.9°
C12	C16	C15	H151	177.1°	180.0°
C16	C12	N3	H32	157.4°	5.1°
C12	N3	C11	H32	180.0°	179.9°
C12	N3	C11	O2	3.1°	5.1°
C12	N3	C11	C10	172.0°	174.9°
N3	C12	C16	H161	4.8°	0.1°
N3	C11	O2	C10	174.7°	180.0°
N3	C11	C10	C9	120.8°	180.0°
N3	C11	C10	H102	0.4°	60.0°
N3	C11	C10	H101	118.0°	60.0°
O2	C11	C10	C9	64.0°	0.0°
O2	C11	C10	H102	174.8°	120.0°
O2	C11	C10	H101	57.2°	120.0°
O2	C11	N3	H32	176.9°	174.8°
C11	C10	C9	H102	121.2°	120.0°
C11	C10	C9	H101	121.2°	120.1°
C11	C10	C9	N1	58.9°	180.0°
C11	C10	H102	H101	116.2°	120.0°
C11	C10	C9	H91	61.8°	60.0°
C11	C10	C9	H92	179.6°	60.0°
C10	C11	N3	H32	8.0°	5.1°
C10	C9	N1	H91	120.7°	120.1°
C10	C9	N1	H92	120.7°	120.0°
C10	C9	N1	C8	28.5°	90.0°
C10	C9	N1	C7	151.3°	90.0°
C9	C10	H102	H101	116.2°	119.9°
C10	C9	H91	H92	117.8°	120.0°
C9	N1	C8	C7	179.7°	180.0°
C9	N1	C8	N2	179.3°	179.8°
C9	N1	C7	O1	0.3°	0.1°
C9	N1	C7	C1	179.4°	180.0°
C9	N1	C8	H81	0.7°	0.2°
N1	C9	C10	H102	179.9°	60.0°
N1	C9	C10	H101	62.3°	59.9°
N1	C9	H91	H92	117.8°	119.9°
N1	C8	N2	H81	180.0°	179.5°
C8	N1	C7	O1	180.0°	179.9°
C8	N1	C7	C1	0.4°	0.1°
N1	C8	N2	C2	0.1°	0.5°
C8	N1	C9	H91	149.2°	30.1°
C8	N1	C9	H92	92.2°	150.0°
C7	N1	C8	N2	0.4°	0.2°
N1	C7	O1	C1	179.6°	179.9°
N1	C7	C1	C2	0.2°	0.0°
N1	C7	C1	C6	179.4°	179.7°
C7	N1	C8	H81	179.6°	179.7°
C7	N1	C9	H91	30.6°	149.9°
C7	N1	C9	H92	88.0°	30.0°
C8	N2	C2	C1	0.1°	0.5°
C8	N2	C2	C3	179.7°	179.8°
O1	C7	C1	C2	179.8°	179.9°
O1	C7	C1	C6	0.2°	0.1°
C7	C1	C2	N2	0.1°	0.2°
C7	C1	C2	C6	179.6°	179.8°
C7	C1	C2	C3	179.8°	180.0°
C7	C1	C6	C5	179.8°	179.8°
C7	C1	C6	H61	0.2°	0.2°
N2	C2	C1	C3	179.9°	179.8°
N2	C2	C1	C6	179.7°	180.0°
N2	C2	C3	C4	179.9°	179.8°
C2	N2	C8	H81	179.9°	180.0°
N2	C2	C3	H31	0.1°	0.2°
C2	C1	C6	C5	0.2°	0.0°
C1	C2	C3	C4	0.1°	0.5°
C2	C1	C6	H61	179.8°	180.0°
C1	C2	C3	H31	179.9°	179.9°
C6	C1	C2	C3	0.2°	0.2°
C1	C6	C5	H61	180.0°	179.9°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H51	180.0°	180.0°
C2	C3	C4	H31	180.0°	179.6°
C2	C3	C4	C5	0.2°	0.5°
C2	C3	C4	H41	179.7°	179.8°
C6	C5	C4	C3	0.2°	0.2°
C6	C5	C4	H51	180.0°	180.0°
C6	C5	C4	H41	179.8°	180.0°
C3	C4	C5	H41	180.0°	179.7°
C3	C4	C5	H51	179.8°	179.8°
C4	C5	C6	H61	180.0°	180.0°
C5	C4	C3	H31	179.8°	179.9°
H41	C4	C5	H51	0.2°	0.1°
H41	C4	C3	H31	0.2°	0.2°
H51	C5	C6	H61	0.0°	0.0°
H102	C10	C9	H91	59.4°	180.0°
H102	C10	C9	H92	59.2°	60.0°
H101	C10	C9	H91	177.0°	60.1°
H101	C10	C9	H92	58.4°	179.9°
H151	C15	C16	H161	2.9°	0.0°

Release date:	2023-09-13
Definition date:	2022-12-05
Last modified:	2023-09-08
Release status:	REL
Processing site:	PDBE
Derived from:	8BUD