T28

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N20	C15	sing	1.38Å	1.35Å
N19	C15	doub	1.33Å	1.34Å	Aromatic
N19	C13	sing	1.33Å	1.34Å	Aromatic
C15	N8	sing	1.33Å	1.34Å	Aromatic
C13	C7	doub	1.38Å	1.39Å	Aromatic
BR1	C12	sing	1.89Å	1.90Å
N8	C3	doub	1.32Å	1.35Å	Aromatic
C7	C3	sing	1.40Å	1.40Å	Aromatic
C7	C14	sing	1.50Å	1.52Å
C3	C1	sing	1.48Å	1.50Å
C6	C12	doub	1.38Å	1.39Å	Aromatic
C6	C2	sing	1.40Å	1.40Å	Aromatic
C12	C17	sing	1.39Å	1.39Å	Aromatic
C14	C16	sing	1.53Å	1.51Å
C2	C1	sing	1.45Å	1.40Å	Aromatic
C2	C5	doub	1.42Å	1.39Å	Aromatic
C1	C4	doub	1.36Å	1.39Å	Aromatic
C17	C11	doub	1.38Å	1.39Å	Aromatic
C16	C10	sing	1.53Å	1.51Å
C5	C11	sing	1.39Å	1.39Å	Aromatic
C5	N9	sing	1.37Å	1.35Å	Aromatic
C4	C10	sing	1.50Å	1.50Å
C4	N9	sing	1.36Å	1.35Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
N9	H1	sing	0.97Å	1.00Å
N20	H201	sing	0.97Å	1.00Å
N20	H202	sing	0.97Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C14	H142	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N20	C15	N19	120.4°	119.1°
N20	C15	N8	119.6°	119.1°
C15	N20	H201	109.5°	120.0°
C15	N20	H202	109.5°	120.0°
C15	N19	C13	119.9°	121.3°
N19	C15	N8	120.0°	121.8°
N19	C13	C7	121.4°	118.8°
N19	C13	H13	119.3°	120.6°
C15	N8	C3	122.6°	119.9°
C13	C7	C3	117.9°	118.5°
C13	C7	C14	115.0°	122.4°
C7	C13	H13	119.3°	120.6°
BR1	C12	C6	121.9°	119.1°
BR1	C12	C17	118.5°	119.1°
N8	C3	C7	118.1°	119.7°
N8	C3	C1	115.1°	123.2°
C3	C7	C14	127.1°	119.0°
C7	C3	C1	126.8°	117.2°
C7	C14	C16	114.5°	113.6°
C7	C14	H142	108.2°	108.7°
C7	C14	H141	108.2°	108.7°
C3	C1	C2	124.8°	131.7°
C3	C1	C4	129.4°	120.7°
C12	C6	C2	119.3°	117.0°
C6	C12	C17	119.6°	121.8°
C12	C6	H6	120.4°	121.5°
C6	C2	C1	131.2°	133.3°
C6	C2	C5	120.8°	121.2°
C2	C6	H6	120.3°	121.5°
C12	C17	C11	120.8°	122.2°
C12	C17	H17	119.6°	118.9°
C14	C16	C10	109.9°	109.5°
C16	C14	H142	108.2°	108.6°
C16	C14	H141	108.2°	108.7°
C14	C16	H162	109.4°	109.5°
C14	C16	H161	109.4°	109.4°
C1	C2	C5	108.0°	105.6°
C2	C1	C4	105.8°	107.6°
C2	C5	C11	119.8°	120.7°
C2	C5	N9	107.9°	107.5°
C1	C4	C10	126.5°	123.1°
C1	C4	N9	109.0°	109.2°
C17	C11	C5	119.8°	117.2°
C17	C11	H11	120.1°	121.4°
C11	C17	H17	119.6°	118.9°
C16	C10	C4	105.7°	111.3°
C10	C16	H162	109.3°	109.4°
C10	C16	H161	109.3°	109.5°
C16	C10	H102	110.4°	109.2°
C16	C10	H101	110.4°	109.1°
C11	C5	N9	132.3°	131.8°
C5	C11	H11	120.1°	121.5°
C5	N9	C4	109.3°	110.2°
C5	N9	H1	125.4°	124.9°
C10	C4	N9	124.5°	127.7°
C4	C10	H102	110.4°	109.1°
C4	C10	H101	110.4°	109.1°
C4	N9	H1	125.3°	124.9°
H201	N20	H202	109.5°	120.0°
H142	C14	H141	109.4°	108.5°
H162	C16	H161	109.5°	109.5°
H102	C10	H101	109.4°	109.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N20	C15	N19	N8	179.9°	179.9°
N20	C15	N19	C13	179.8°	178.4°
N20	C15	N8	C3	179.4°	179.7°
C15	N20	H201	H202	120.0°	180.0°
C15	N19	C13	C7	0.4°	0.0°
N19	C15	N8	C3	0.5°	0.2°
N19	C15	N20	H201	0.0°	180.0°
N19	C15	N20	H202	120.0°	0.0°
C15	N19	C13	H13	179.6°	180.0°
C13	N19	C15	N8	0.0°	1.6°
N19	C13	C7	H13	180.0°	179.9°
N19	C13	C7	C3	1.2°	2.7°
N19	C13	C7	C14	179.7°	172.7°
C15	N8	C3	C7	1.2°	2.6°
C15	N8	C3	C1	178.5°	176.8°
N8	C15	N20	H201	179.9°	0.1°
N8	C15	N20	H202	59.8°	180.0°
C13	C7	C3	N8	1.5°	4.0°
C13	C7	C3	C14	178.4°	175.6°
C13	C7	C3	C1	178.5°	175.4°
C13	C7	C14	C16	154.6°	103.6°
C13	C7	C14	H142	84.7°	135.4°
C13	C7	C14	H141	33.8°	17.5°
BR1	C12	C6	C17	179.6°	179.6°
BR1	C12	C6	C2	179.8°	179.9°
BR1	C12	C17	C11	180.0°	179.9°
BR1	C12	C6	H6	0.2°	0.1°
BR1	C12	C17	H17	0.1°	0.2°
N8	C3	C7	C1	176.9°	179.4°
N8	C3	C7	C14	179.9°	171.5°
N8	C3	C1	C2	10.7°	46.0°
N8	C3	C1	C4	171.5°	134.8°
C3	C7	C14	C16	27.0°	81.0°
C7	C3	C1	C2	166.3°	134.6°
C7	C3	C1	C4	11.5°	44.6°
C3	C7	C13	H13	178.8°	177.2°
C3	C7	C14	H142	93.8°	40.0°
C3	C7	C14	H141	147.8°	157.9°
C14	C7	C3	C1	3.2°	9.1°
C7	C14	C16	H142	120.7°	121.1°
C7	C14	C16	H141	120.8°	121.1°
C7	C14	C16	C10	79.1°	44.0°
C14	C7	C13	H13	0.2°	7.4°
C7	C14	H142	H141	117.7°	118.0°
C7	C14	C16	H162	160.8°	164.0°
C7	C14	C16	H161	40.9°	76.0°
C3	C1	C2	C6	2.0°	1.2°
C3	C1	C2	C4	178.2°	179.3°
C3	C1	C2	C5	178.6°	178.6°
C3	C1	C4	C10	1.1°	1.3°
C3	C1	C4	N9	178.3°	178.7°
C12	C6	C2	H6	180.0°	180.0°
C12	C6	C2	C1	179.3°	179.7°
C12	C6	C2	C5	0.0°	0.1°
C6	C12	C17	C11	0.3°	0.5°
C6	C12	C17	H17	179.7°	179.8°
C2	C6	C12	C17	0.2°	0.3°
C6	C2	C1	C5	179.4°	179.8°
C6	C2	C1	C4	179.7°	179.4°
C6	C2	C5	C11	0.1°	0.1°
C6	C2	C5	N9	180.0°	179.7°
C12	C17	C11	H17	180.0°	179.7°
C12	C17	C11	C5	0.2°	0.5°
C17	C12	C6	H6	179.8°	179.8°
C12	C17	C11	H11	179.8°	179.7°
C14	C16	C10	H162	120.1°	120.0°
C14	C16	C10	H161	120.1°	120.0°
C14	C16	C10	C4	91.9°	42.5°
C16	C14	H142	H141	117.7°	117.9°
C14	C16	H162	H161	119.8°	120.0°
C14	C16	C10	H102	27.5°	78.0°
C14	C16	C10	H101	148.7°	163.0°
C1	C2	C5	C11	179.6°	179.7°
C1	C2	C5	N9	0.5°	0.5°
C2	C1	C4	C10	179.2°	179.3°
C2	C1	C4	N9	0.1°	0.8°
C1	C2	C6	H6	0.7°	0.3°
C5	C2	C1	C4	0.4°	0.8°
C2	C5	C11	C17	0.0°	0.3°
C2	C5	C11	N9	179.9°	179.8°
C2	C5	N9	C4	0.4°	0.0°
C5	C2	C6	H6	180.0°	179.9°
C2	C5	C11	H11	180.0°	179.9°
C2	C5	N9	H1	179.5°	180.0°
C1	C4	C10	C16	48.4°	74.0°
C1	C4	N9	C5	0.2°	0.5°
C1	C4	C10	N9	179.2°	180.0°
C1	C4	N9	H1	179.8°	179.5°
C1	C4	C10	H102	71.1°	46.5°
C1	C4	C10	H101	167.8°	165.5°
C17	C11	C5	H11	180.0°	179.8°
C17	C11	C5	N9	179.9°	179.4°
C16	C10	C4	H102	119.4°	120.5°
C16	C10	C4	H101	119.4°	120.5°
C16	C10	C4	N9	130.9°	105.9°
C10	C16	C14	H142	41.6°	77.1°
C10	C16	C14	H141	160.1°	165.1°
C10	C16	H162	H161	119.8°	120.0°
C16	C10	H102	H101	121.8°	119.1°
C11	C5	N9	C4	179.7°	179.8°
C5	C11	C17	H17	179.8°	179.8°
C11	C5	N9	H1	0.3°	0.2°
C5	N9	C4	C10	179.5°	179.6°
C5	N9	C4	H1	180.0°	180.0°
N9	C5	C11	H11	0.1°	0.4°
C10	C4	N9	H1	0.5°	0.4°
C4	C10	C16	H162	148.0°	77.6°
C4	C10	C16	H161	28.2°	162.5°
C4	C10	H102	H101	121.8°	119.1°
N9	C4	C10	H102	109.7°	133.6°
N9	C4	C10	H101	11.5°	14.5°
H11	C11	C17	H17	0.2°	0.0°
H142	C14	C16	H162	78.4°	43.0°
H142	C14	C16	H161	161.7°	162.9°
H141	C14	C16	H162	40.1°	74.9°
H141	C14	C16	H161	79.8°	45.1°
H162	C16	C10	H102	92.6°	162.0°
H162	C16	C10	H101	28.6°	42.9°
H161	C16	C10	H102	147.6°	42.0°
H161	C16	C10	H101	91.2°	77.0°

Release date:	2013-04-17
Definition date:	2013-01-11
Last modified:	2013-04-12
Release status:	REL
Processing site:	RCSB
Derived from:	4IDT