DIQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	CM	sing	1.47Å	1.46Å
N1	C2	sing	1.47Å	1.47Å
N1	C8	sing	1.47Å	1.46Å
CM	HM1	sing	1.09Å	1.12Å
CM	HM2	sing	1.09Å	1.11Å
CM	HM3	sing	1.09Å	1.11Å
C2	C	sing	1.51Å	1.52Å
C2	C3	sing	1.51Å	1.52Å
C2	H2	sing	1.09Å	1.11Å
C	O	doub	1.21Å	1.23Å
C	OXT	sing	1.34Å	1.33Å
C3	C3A	sing	1.53Å	1.51Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.11Å
C3A	C4	sing	1.53Å	1.52Å
C3A	C7A	sing	1.53Å	1.57Å
C3A	H3A	sing	1.09Å	1.11Å
C4	C5	sing	1.53Å	1.52Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.53Å	1.52Å
C5	H51	sing	1.09Å	1.12Å
C5	H52	sing	1.09Å	1.11Å
C6	C7	sing	1.53Å	1.51Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
C7	C7A	sing	1.53Å	1.52Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C7A	C8	sing	1.53Å	1.52Å
C7A	H7A	sing	1.09Å	1.11Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.12Å
OXT	HXT	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CM	N1	C2	113.4°	106.7°
CM	N1	C8	106.0°	106.8°
N1	CM	HM1	113.3°	109.4°
N1	CM	HM2	110.8°	109.5°
N1	CM	HM3	110.8°	109.5°
C2	N1	C8	111.2°	107.6°
N1	C2	C	117.2°	108.9°
N1	C2	C3	110.5°	109.2°
N1	C2	H2	102.3°	110.5°
N1	C8	C7A	113.8°	109.5°
N1	C8	H81	110.6°	109.5°
N1	C8	H82	110.6°	109.5°
HM1	CM	HM2	110.8°	109.5°
HM1	CM	HM3	110.8°	109.4°
HM2	CM	HM3	99.5°	109.6°
C	C2	C3	106.5°	109.4°
C	C2	H2	106.6°	109.3°
C2	C	O	119.5°	120.0°
C2	C	OXT	113.2°	120.1°
C3	C2	H2	113.9°	109.4°
C2	C3	C3A	110.8°	109.9°
C2	C3	H31	111.7°	109.0°
C2	C3	H32	111.7°	109.3°
O	C	OXT	127.3°	120.0°
C	OXT	HXT	113.2°	120.1°
C3A	C3	H31	111.7°	109.5°
C3A	C3	H32	111.7°	109.5°
C3	C3A	C4	109.0°	110.0°
C3	C3A	C7A	110.1°	108.1°
C3	C3A	H3A	109.8°	109.3°
H31	C3	H32	98.6°	109.6°
C4	C3A	C7A	110.7°	110.1°
C4	C3A	H3A	109.2°	109.3°
C3A	C4	C5	112.9°	110.4°
C3A	C4	H41	111.0°	108.8°
C3A	C4	H42	111.0°	109.4°
C7A	C3A	H3A	108.0°	110.0°
C3A	C7A	C7	111.5°	110.2°
C3A	C7A	C8	109.0°	108.7°
C3A	C7A	H7A	109.3°	109.7°
C5	C4	H41	110.9°	109.4°
C5	C4	H42	110.9°	109.4°
C4	C5	C6	111.0°	109.3°
C4	C5	H51	111.7°	109.5°
C4	C5	H52	111.7°	109.5°
H41	C4	H42	99.4°	109.4°
C6	C5	H51	111.6°	109.5°
C6	C5	H52	111.6°	109.5°
C5	C6	C7	106.8°	109.3°
C5	C6	H61	113.2°	109.5°
C5	C6	H62	113.2°	109.5°
H51	C5	H52	98.7°	109.5°
C7	C6	H61	113.2°	109.5°
C7	C6	H62	113.2°	109.4°
C6	C7	C7A	110.2°	109.7°
C6	C7	H71	111.9°	109.4°
C6	C7	H72	111.9°	109.4°
H61	C6	H62	97.2°	109.6°
C7A	C7	H71	111.9°	109.5°
C7A	C7	H72	111.9°	109.4°
C7	C7A	C8	111.8°	108.9°
C7	C7A	H7A	106.3°	109.7°
H71	C7	H72	98.4°	109.4°
C8	C7A	H7A	109.0°	109.7°
C7A	C8	H81	110.7°	109.4°
C7A	C8	H82	110.6°	109.5°
H81	C8	H82	99.7°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CM	N1	C2	C8	119.3°	114.3°
N1	CM	HM1	HM2	125.3°	120.0°
N1	CM	HM1	HM3	125.2°	119.9°
N1	CM	HM2	HM3	116.7°	120.1°
CM	N1	C2	C	60.0°	60.9°
CM	N1	C2	C3	177.9°	179.6°
CM	N1	C2	H2	56.2°	59.2°
CM	N1	C8	C7A	178.5°	180.0°
CM	N1	C8	H81	56.2°	60.0°
CM	N1	C8	H82	53.2°	59.9°
C2	N1	CM	HM1	180.0°	48.6°
C2	N1	CM	HM2	54.7°	71.4°
C2	N1	CM	HM3	54.7°	168.5°
N1	C2	C	C3	124.2°	119.3°
N1	C2	C	H2	113.8°	120.8°
N1	C2	C3	H2	114.5°	121.1°
N1	C2	C	O	51.7°	29.3°
N1	C2	C	OXT	128.7°	150.7°
N1	C2	C3	C3A	58.9°	61.9°
N1	C2	C3	H31	66.4°	178.1°
N1	C2	C3	H32	175.8°	58.4°
C2	N1	C8	C7A	57.9°	65.8°
C2	N1	C8	H81	67.4°	54.2°
C2	N1	C8	H82	176.9°	174.2°
C8	N1	CM	HM1	57.8°	66.2°
C8	N1	CM	HM2	67.5°	173.8°
C8	N1	CM	HM3	177.0°	53.7°
C8	N1	C2	C	179.3°	175.2°
C8	N1	C2	C3	58.5°	65.3°
C8	N1	C2	H2	63.1°	55.1°
N1	C8	C7A	C3A	54.0°	62.1°
N1	C8	C7A	C7	69.7°	58.0°
N1	C8	C7A	H81	125.3°	120.0°
N1	C8	C7A	H82	125.2°	120.0°
N1	C8	C7A	H7A	173.2°	178.0°
N1	C8	H81	H82	116.5°	120.0°
HM1	CM	HM2	HM3	116.6°	120.0°
C	C2	C3	H2	117.2°	119.8°
C2	C	O	OXT	179.6°	180.0°
C	C2	C3	C3A	172.8°	179.0°
C	C2	C3	H31	61.9°	59.0°
C	C2	C3	H32	47.5°	60.8°
C2	C	OXT	HXT	180.0°	180.0°
C3	C2	C	O	72.5°	90.0°
C3	C2	C	OXT	107.1°	90.0°
C2	C3	C3A	H31	125.3°	119.7°
C2	C3	C3A	H32	125.3°	120.1°
C2	C3	H31	H32	117.6°	119.6°
C2	C3	C3A	C4	177.6°	177.2°
C2	C3	C3A	C7A	55.9°	56.9°
C2	C3	C3A	H3A	62.9°	62.8°
H2	C2	C	O	165.5°	150.2°
H2	C2	C	OXT	14.9°	29.9°
H2	C2	C3	C3A	55.6°	59.2°
H2	C2	C3	H31	179.1°	60.8°
H2	C2	C3	H32	69.7°	179.5°
O	C	OXT	HXT	0.4°	0.0°
C3A	C3	H31	H32	117.6°	120.2°
C3	C3A	C4	C7A	121.2°	119.0°
C3	C3A	C4	H3A	120.0°	120.1°
C3	C3A	C7A	H3A	119.9°	119.3°
C3	C3A	C4	C5	73.0°	61.2°
C3	C3A	C4	H41	52.2°	178.7°
C3	C3A	C4	H42	161.7°	59.3°
C3	C3A	C7A	C7	71.3°	62.9°
C3	C3A	C7A	C8	52.5°	56.4°
C3	C3A	C7A	H7A	171.5°	176.3°
H31	C3	C3A	C4	52.3°	63.1°
H31	C3	C3A	C7A	69.3°	176.6°
H31	C3	C3A	H3A	171.9°	56.9°
H32	C3	C3A	C4	57.1°	57.1°
H32	C3	C3A	C7A	178.7°	63.2°
H32	C3	C3A	H3A	62.5°	177.1°
C4	C3A	C7A	H3A	119.5°	120.5°
C3A	C4	C5	H41	125.3°	119.7°
C3A	C4	C5	H42	125.3°	120.5°
C3A	C4	H41	H42	116.8°	119.5°
C3A	C4	C5	C6	56.8°	59.4°
C3A	C4	C5	H51	68.5°	179.4°
C3A	C4	C5	H52	178.0°	60.5°
C4	C3A	C7A	C7	49.2°	57.4°
C4	C3A	C7A	C8	173.1°	176.6°
C4	C3A	C7A	H7A	67.9°	63.5°
C7A	C3A	C4	C5	48.2°	57.8°
C7A	C3A	C4	H41	173.5°	62.3°
C7A	C3A	C4	H42	77.0°	178.3°
C3A	C7A	C7	C6	58.5°	58.9°
C3A	C7A	C7	C8	122.3°	119.1°
C3A	C7A	C7	H7A	119.0°	120.9°
C3A	C7A	C7	H71	66.8°	179.0°
C3A	C7A	C7	H72	176.2°	61.2°
C3A	C7A	C8	H7A	119.2°	119.9°
C3A	C7A	C8	H81	71.3°	57.9°
C3A	C7A	C8	H82	179.2°	177.9°
H3A	C3A	C4	C5	167.0°	178.7°
H3A	C3A	C4	H41	67.7°	58.6°
H3A	C3A	C4	H42	41.8°	60.8°
H3A	C3A	C7A	C7	168.7°	177.8°
H3A	C3A	C7A	C8	67.4°	62.9°
H3A	C3A	C7A	H7A	51.6°	57.0°
C5	C4	H41	H42	116.8°	119.8°
C4	C5	C6	H51	125.3°	120.0°
C4	C5	C6	H52	125.3°	119.9°
C4	C5	H51	H52	117.6°	120.1°
C4	C5	C6	C7	63.0°	60.5°
C4	C5	C6	H61	171.7°	59.4°
C4	C5	C6	H62	62.3°	179.6°
H41	C4	C5	C6	178.0°	60.3°
H41	C4	C5	H51	56.8°	59.7°
H41	C4	C5	H52	52.7°	179.8°
H42	C4	C5	C6	68.5°	179.9°
H42	C4	C5	H51	166.2°	60.1°
H42	C4	C5	H52	56.8°	60.0°
C6	C5	H51	H52	117.5°	120.1°
C5	C6	C7	H61	125.2°	120.0°
C5	C6	C7	H62	125.3°	119.9°
C5	C6	H61	H62	119.1°	120.1°
C5	C6	C7	C7A	64.4°	60.5°
C5	C6	C7	H71	60.9°	179.5°
C5	C6	C7	H72	170.3°	59.6°
H51	C5	C6	C7	62.3°	179.5°
H51	C5	C6	H61	63.0°	60.5°
H51	C5	C6	H62	172.4°	59.6°
H52	C5	C6	C7	171.7°	59.4°
H52	C5	C6	H61	46.4°	179.4°
H52	C5	C6	H62	63.0°	60.5°
C7	C6	H61	H62	119.1°	120.1°
C6	C7	C7A	H71	125.3°	120.1°
C6	C7	C7A	H72	125.3°	120.0°
C6	C7	H71	H72	117.8°	119.9°
C6	C7	C7A	C8	179.2°	178.0°
C6	C7	C7A	H7A	60.5°	62.0°
H61	C6	C7	C7A	170.4°	59.5°
H61	C6	C7	H71	64.4°	60.6°
H61	C6	C7	H72	45.1°	179.5°
H62	C6	C7	C7A	60.9°	179.6°
H62	C6	C7	H71	173.8°	59.5°
H62	C6	C7	H72	64.4°	60.4°
C7A	C7	H71	H72	117.8°	119.9°
C7	C7A	C8	H7A	117.1°	120.0°
C7	C7A	C8	H81	165.0°	178.0°
C7	C7A	C8	H82	55.5°	62.0°
H71	C7	C7A	C8	55.5°	61.9°
H71	C7	C7A	H7A	174.2°	58.1°
H72	C7	C7A	C8	54.0°	58.0°
H72	C7	C7A	H7A	64.8°	178.0°
C7A	C8	H81	H82	116.5°	120.0°
H7A	C7A	C8	H81	47.9°	62.0°
H7A	C7A	C8	H82	61.6°	58.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1HXB