NB1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	O5	sing	1.42Å	1.41Å
C1	S1	sing	1.81Å	1.76Å
C1	H1	sing	1.10Å	1.12Å
C2	C3	sing	1.53Å	1.55Å
C2	N2	sing	1.49Å	1.49Å
C2	H2	sing	1.10Å	1.12Å
C3	C4	sing	1.53Å	1.54Å
C3	O3	sing	1.43Å	1.42Å
C3	H3	sing	1.10Å	1.11Å
C4	C5	sing	1.53Å	1.55Å
C4	O4	sing	1.42Å	1.42Å
C4	H4	sing	1.10Å	1.12Å
C5	C6	sing	1.53Å	1.55Å
C5	O5	sing	1.43Å	1.43Å
C5	H5	sing	1.10Å	1.11Å
C6	O6	sing	1.42Å	1.42Å
C6	H6C1	sing	1.09Å	1.12Å
C6	H6C2	sing	1.09Å	1.11Å
C7	C8	sing	1.49Å	1.52Å
C7	N2	doub	1.29Å	1.34Å
C7	S1	sing	1.74Å	1.70Å
C8	C9	sing	1.53Å	1.54Å
C8	H8C1	sing	1.09Å	1.11Å
C8	H8C2	sing	1.10Å	1.11Å
CM	C9	sing	1.52Å	1.53Å
CM	HMC1	sing	1.09Å	1.11Å
CM	HMC2	sing	1.09Å	1.11Å
CM	HMC3	sing	1.10Å	1.12Å
O3	HA	sing	0.97Å	0.95Å
O4	HB	sing	0.97Å	0.95Å
O6	H6	sing	0.97Å	0.95Å
C9	H9C1	sing	1.10Å	1.11Å
C9	H9C2	sing	1.10Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	O5	115.6°	115.3°
C2	C1	S1	100.2°	103.9°
C2	C1	H1	107.6°	108.8°
C1	C2	C3	111.4°	114.2°
C1	C2	N2	104.1°	109.0°
C1	C2	H2	110.8°	108.5°
O5	C1	S1	117.6°	115.8°
O5	C1	H1	107.6°	106.7°
C1	O5	C5	119.0°	115.8°
S1	C1	H1	107.6°	105.9°
C1	S1	C7	102.0°	89.3°
C3	C2	N2	108.8°	108.6°
C3	C2	H2	110.8°	108.7°
C2	C3	C4	112.3°	111.5°
C2	C3	O3	111.4°	108.2°
C2	C3	H3	106.5°	111.6°
N2	C2	H2	110.8°	107.8°
C2	N2	C7	122.1°	109.8°
C4	C3	O3	113.3°	109.2°
C4	C3	H3	106.4°	110.0°
C3	C4	C5	110.4°	110.0°
C3	C4	O4	104.6°	107.9°
C3	C4	H4	110.0°	109.8°
O3	C3	H3	106.5°	106.2°
C3	O3	HA	111.4°	106.4°
C5	C4	O4	111.7°	110.5°
C5	C4	H4	110.0°	110.9°
C4	C5	C6	113.9°	112.3°
C4	C5	O5	108.5°	110.5°
C4	C5	H5	109.1°	110.5°
O4	C4	H4	110.0°	107.6°
C4	O4	HB	104.6°	106.5°
C6	C5	O5	107.2°	106.8°
C6	C5	H5	109.0°	106.9°
C5	C6	O6	109.2°	108.5°
C5	C6	H6C1	112.3°	109.9°
C5	C6	H6C2	112.3°	109.9°
O5	C5	H5	109.1°	109.8°
O6	C6	H6C1	112.3°	109.4°
O6	C6	H6C2	112.3°	109.4°
C6	O6	H6	109.2°	107.1°
H6C1	C6	H6C2	98.1°	109.8°
C8	C7	N2	128.5°	123.4°
C8	C7	S1	128.9°	118.2°
C7	C8	C9	110.0°	111.0°
C7	C8	H8C1	112.0°	107.6°
C7	C8	H8C2	112.0°	109.0°
N2	C7	S1	102.5°	118.4°
C9	C8	H8C1	112.0°	109.5°
C9	C8	H8C2	112.0°	111.2°
C8	C9	CM	112.8°	112.7°
C8	C9	H9C1	111.0°	110.3°
C8	C9	H9C2	111.0°	108.9°
H8C1	C8	H8C2	98.4°	108.4°
C9	CM	HMC1	112.8°	111.0°
C9	CM	HMC2	111.0°	111.4°
C9	CM	HMC3	111.0°	110.1°
CM	C9	H9C1	111.0°	109.1°
CM	C9	H9C2	111.0°	108.5°
HMC1	CM	HMC2	111.0°	108.4°
HMC1	CM	HMC3	111.0°	108.0°
HMC2	CM	HMC3	99.4°	107.8°
H9C1	C9	H9C2	99.4°	107.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	O5	S1	118.2°	121.5°
C2	C1	O5	H1	120.2°	121.0°
C2	C1	S1	H1	112.3°	114.6°
C1	C2	C3	N2	114.2°	121.8°
C1	C2	C3	H2	123.8°	121.2°
C1	C2	N2	H2	119.1°	117.5°
C1	C2	C3	C4	43.6°	41.7°
C1	C2	C3	O3	171.8°	161.8°
C1	C2	C3	H3	72.5°	81.7°
C2	C1	O5	C5	47.8°	47.0°
C1	C2	N2	C7	29.5°	24.0°
C2	C1	S1	C7	22.7°	25.1°
O5	C1	S1	H1	121.6°	118.0°
O5	C1	C2	C3	38.8°	38.3°
O5	C1	C2	N2	155.9°	159.8°
O5	C1	C2	H2	85.0°	83.1°
C1	O5	C5	C4	56.2°	57.7°
C1	O5	C5	C6	179.6°	179.9°
C1	O5	C5	H5	62.5°	64.4°
O5	C1	S1	C7	148.9°	152.5°
S1	C1	C2	C3	88.7°	89.5°
S1	C1	C2	N2	28.4°	32.1°
S1	C1	C2	H2	147.5°	149.1°
S1	C1	O5	C5	70.4°	74.6°
C1	S1	C7	C8	168.8°	164.6°
C1	S1	C7	N2	7.9°	13.9°
H1	C1	C2	C3	159.0°	158.1°
H1	C1	C2	N2	83.9°	80.4°
H1	C1	C2	H2	35.2°	36.7°
H1	C1	O5	C5	168.0°	167.9°
H1	C1	S1	C7	89.6°	89.5°
C3	C2	N2	H2	122.0°	117.6°
C2	C3	C4	O3	127.2°	119.6°
C2	C3	C4	H3	116.1°	124.3°
C2	C3	O3	H3	115.7°	119.9°
C2	C3	C4	C5	54.2°	52.1°
C2	C3	C4	O4	174.5°	172.8°
C2	C3	C4	H4	67.4°	70.2°
C3	C2	N2	C7	89.4°	100.9°
C2	C3	O3	HA	180.0°	130.1°
N2	C2	C3	C4	157.8°	163.5°
N2	C2	C3	O3	74.0°	76.4°
N2	C2	C3	H3	41.7°	40.1°
C2	N2	C7	C8	170.9°	177.8°
C2	N2	C7	S1	12.4°	3.8°
H2	C2	C3	C4	80.2°	79.5°
H2	C2	C3	O3	48.0°	40.6°
H2	C2	C3	H3	163.7°	157.1°
H2	C2	N2	C7	148.6°	141.5°
C4	C3	O3	H3	116.6°	118.5°
C3	C4	C5	O4	115.9°	119.0°
C3	C4	C5	H4	121.6°	121.7°
C3	C4	O4	H4	118.1°	118.5°
C3	C4	C5	C6	177.0°	178.8°
C3	C4	C5	O5	57.7°	59.7°
C3	C4	C5	H5	61.0°	62.0°
C4	C3	O3	HA	52.3°	8.6°
C3	C4	O4	HB	180.0°	154.3°
O3	C3	C4	C5	178.6°	171.7°
O3	C3	C4	O4	58.3°	67.7°
O3	C3	C4	H4	59.8°	49.4°
H3	C3	C4	C5	61.9°	72.2°
H3	C3	C4	O4	58.4°	48.5°
H3	C3	C4	H4	176.5°	165.5°
H3	C3	O3	HA	64.4°	109.9°
C5	C4	O4	H4	122.5°	121.2°
C4	C5	C6	O5	120.0°	121.2°
C4	C5	C6	H5	122.0°	121.3°
C4	C5	O5	H5	118.7°	122.1°
C4	C5	C6	O6	56.7°	179.6°
C4	C5	C6	H6C1	68.5°	60.0°
C4	C5	C6	H6C2	178.0°	60.9°
C5	C4	O4	HB	60.6°	34.0°
O4	C4	C5	C6	67.1°	62.1°
O4	C4	C5	O5	173.6°	178.8°
O4	C4	C5	H5	55.0°	57.1°
H4	C4	C5	C6	55.4°	57.2°
H4	C4	C5	O5	63.9°	62.0°
H4	C4	C5	H5	177.5°	176.4°
H4	C4	O4	HB	61.9°	87.2°
C6	C5	O5	H5	117.9°	115.5°
C5	C6	O6	H6C1	125.3°	119.9°
C5	C6	O6	H6C2	125.3°	119.9°
C5	C6	H6C1	H6C2	118.3°	120.9°
C5	C6	O6	H6	180.0°	104.0°
O5	C5	C6	O6	63.3°	58.3°
O5	C5	C6	H6C1	171.4°	61.2°
O5	C5	C6	H6C2	61.9°	177.9°
H5	C5	C6	O6	178.8°	59.1°
H5	C5	C6	H6C1	53.5°	178.6°
H5	C5	C6	H6C2	56.0°	60.4°
O6	C6	H6C1	H6C2	118.2°	120.0°
H6C1	C6	O6	H6	54.7°	15.8°
H6C2	C6	O6	H6	54.8°	136.1°
C8	C7	N2	S1	176.7°	178.4°
C7	C8	C9	H8C1	125.3°	118.7°
C7	C8	C9	H8C2	125.3°	121.5°
C7	C8	H8C1	H8C2	117.9°	117.7°
C7	C8	C9	CM	176.7°	177.8°
C7	C8	C9	H9C1	58.1°	60.0°
C7	C8	C9	H9C2	51.4°	57.4°
N2	C7	C8	C9	176.3°	89.8°
N2	C7	C8	H8C1	58.5°	30.0°
N2	C7	C8	H8C2	51.0°	147.4°
S1	C7	C8	C9	0.4°	91.8°
S1	C7	C8	H8C1	125.7°	148.4°
S1	C7	C8	H8C2	124.9°	31.0°
C9	C8	H8C1	H8C2	117.9°	121.5°
C8	C9	CM	H9C1	125.3°	122.9°
C8	C9	CM	H9C2	125.2°	120.7°
C8	C9	CM	HMC1	180.0°	58.1°
C8	C9	CM	HMC2	54.7°	62.8°
C8	C9	CM	HMC3	54.8°	177.6°
C8	C9	H9C1	H9C2	116.9°	118.4°
H8C1	C8	C9	CM	51.4°	59.2°
H8C1	C8	C9	H9C1	176.6°	178.6°
H8C1	C8	C9	H9C2	73.9°	61.3°
H8C2	C8	C9	CM	58.1°	60.6°
H8C2	C8	C9	H9C1	67.2°	61.5°
H8C2	C8	C9	H9C2	176.7°	178.9°
C9	CM	HMC1	HMC2	125.2°	122.6°
C9	CM	HMC1	HMC3	125.2°	120.8°
C9	CM	HMC2	HMC3	116.9°	120.9°
CM	C9	H9C1	H9C2	116.9°	117.3°
HMC1	CM	HMC2	HMC3	116.9°	116.7°
HMC1	CM	C9	H9C1	54.8°	179.1°
HMC1	CM	C9	H9C2	54.7°	62.6°
HMC2	CM	C9	H9C1	180.0°	60.0°
HMC2	CM	C9	H9C2	70.5°	176.5°
HMC3	CM	C9	H9C1	70.5°	59.5°
HMC3	CM	C9	H9C2	NaN°	56.9°

Definition date:	2006-08-31
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2J4G