BTN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	O11	doub	1.21Å	1.25Å
C11	O12	sing	1.34Å	1.26Å
C11	C10	sing	1.51Å	1.48Å
O12	HO2	sing	0.97Å	0.95Å
C10	C9	sing	1.53Å	1.51Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C9	C8	sing	1.53Å	1.53Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C8	C7	sing	1.53Å	1.54Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C7	C2	sing	1.53Å	1.51Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C2	S1	sing	1.84Å	1.83Å
C2	C4	sing	1.54Å	1.51Å
C2	H2	sing	1.09Å	1.10Å
S1	C6	sing	1.84Å	1.81Å
C6	C5	sing	1.54Å	1.51Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C5	N1	sing	1.47Å	1.46Å
C5	C4	sing	1.53Å	1.54Å
C5	H5	sing	1.09Å	1.10Å
N1	C3	sing	1.34Å	1.34Å
N1	HN1	sing	0.97Å	1.00Å
C3	O3	doub	1.22Å	1.26Å
C3	N2	sing	1.34Å	1.35Å
N2	C4	sing	1.47Å	1.46Å
N2	HN2	sing	0.97Å	1.00Å
C4	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C11	O12	121.1°	120.0°
O11	C11	C10	119.1°	119.9°
O12	C11	C10	119.8°	120.0°
C11	O12	HO2	109.5°	117.0°
C11	C10	C9	115.7°	109.5°
C11	C10	H101	107.9°	109.4°
C11	C10	H102	107.9°	109.5°
C9	C10	H101	107.9°	109.4°
C9	C10	H102	107.9°	109.5°
C10	C9	C8	110.9°	109.5°
C10	C9	H91	109.1°	109.4°
C10	C9	H92	109.1°	109.5°
H101	C10	H102	109.5°	109.4°
C8	C9	H91	109.1°	109.4°
C8	C9	H92	109.1°	109.5°
C9	C8	C7	111.9°	109.5°
C9	C8	H81	108.9°	109.4°
C9	C8	H82	108.9°	109.4°
H91	C9	H92	109.5°	109.4°
C7	C8	H81	108.9°	109.5°
C7	C8	H82	108.9°	109.5°
C8	C7	C2	115.2°	109.5°
C8	C7	H71	108.0°	109.5°
C8	C7	H72	108.0°	109.5°
H81	C8	H82	109.5°	109.5°
C2	C7	H71	108.1°	109.4°
C2	C7	H72	108.0°	109.4°
C7	C2	S1	113.8°	110.7°
C7	C2	C4	119.3°	110.8°
C7	C2	H2	107.7°	110.7°
H71	C7	H72	109.5°	109.4°
S1	C2	C4	102.6°	102.7°
S1	C2	H2	104.6°	110.7°
C2	S1	C6	88.7°	94.8°
C4	C2	H2	107.8°	110.9°
C2	C4	C5	111.1°	112.4°
C2	C4	N2	115.4°	109.2°
C2	C4	H4	108.9°	110.2°
S1	C6	C5	104.7°	102.7°
S1	C6	H61	110.6°	110.8°
S1	C6	H62	110.6°	110.8°
C5	C6	H61	110.7°	110.7°
C5	C6	H62	110.6°	110.7°
C6	C5	N1	116.5°	109.2°
C6	C5	C4	107.8°	112.4°
C6	C5	H5	109.5°	110.3°
H61	C6	H62	109.5°	110.8°
N1	C5	C4	103.3°	104.0°
N1	C5	H5	110.2°	110.3°
C5	N1	C3	111.9°	109.1°
C5	N1	HN1	124.1°	125.4°
C4	C5	H5	109.2°	110.5°
C5	C4	N2	103.0°	104.0°
C5	C4	H4	108.6°	110.3°
C3	N1	HN1	124.1°	125.5°
N1	C3	O3	127.3°	123.1°
N1	C3	N2	109.9°	113.9°
O3	C3	N2	122.7°	123.0°
C3	N2	C4	111.9°	109.0°
C3	N2	HN2	124.1°	125.5°
C4	N2	HN2	124.1°	125.5°
N2	C4	H4	109.6°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C11	O12	C10	177.5°	179.7°
O11	C11	O12	HO2	0.0°	0.1°
O11	C11	C10	C9	31.5°	0.0°
O11	C11	C10	H101	89.4°	120.0°
O11	C11	C10	H102	152.4°	120.0°
O12	C11	C10	C9	151.0°	179.7°
O12	C11	C10	H101	88.1°	60.3°
O12	C11	C10	H102	30.1°	59.7°
C10	C11	O12	HO2	177.5°	179.8°
C11	C10	C9	H101	120.9°	120.0°
C11	C10	C9	H102	120.9°	120.1°
C11	C10	H101	H102	117.2°	120.0°
C11	C10	C9	C8	62.9°	180.0°
C11	C10	C9	H91	57.3°	60.0°
C11	C10	C9	H92	176.9°	59.9°
C9	C10	H101	H102	117.2°	120.0°
C10	C9	C8	H91	120.2°	120.0°
C10	C9	C8	H92	120.2°	120.0°
C10	C9	H91	H92	119.4°	120.0°
C10	C9	C8	C7	175.1°	180.0°
C10	C9	C8	H81	54.7°	60.0°
C10	C9	C8	H82	64.6°	59.9°
H101	C10	C9	C8	176.2°	60.0°
H101	C10	C9	H91	63.6°	NaN°
H101	C10	C9	H92	56.0°	60.0°
H102	C10	C9	C8	58.0°	59.9°
H102	C10	C9	H91	178.2°	60.0°
H102	C10	C9	H92	62.2°	NaN°
C8	C9	H91	H92	119.3°	120.0°
C9	C8	C7	H81	120.4°	120.0°
C9	C8	C7	H82	120.4°	120.0°
C9	C8	H81	H82	118.9°	119.9°
C9	C8	C7	C2	175.4°	180.0°
C9	C8	C7	H71	63.8°	60.0°
C9	C8	C7	H72	54.5°	60.0°
H91	C9	C8	C7	64.7°	60.0°
H91	C9	C8	H81	174.9°	180.0°
H91	C9	C8	H82	55.6°	60.1°
H92	C9	C8	C7	54.9°	60.0°
H92	C9	C8	H81	65.5°	60.0°
H92	C9	C8	H82	175.2°	180.0°
C7	C8	H81	H82	118.9°	120.0°
C8	C7	C2	H71	120.8°	120.0°
C8	C7	C2	H72	120.8°	120.1°
C8	C7	H71	H72	117.4°	120.1°
C8	C7	C2	S1	73.9°	66.5°
C8	C7	C2	C4	164.8°	179.7°
C8	C7	C2	H2	41.6°	56.8°
H81	C8	C7	C2	55.0°	60.0°
H81	C8	C7	H71	175.8°	180.0°
H81	C8	C7	H72	65.9°	60.0°
H82	C8	C7	C2	64.3°	60.0°
H82	C8	C7	H71	56.6°	60.0°
H82	C8	C7	H72	174.9°	180.0°
C2	C7	H71	H72	117.4°	119.9°
C7	C2	S1	C4	130.2°	118.3°
C7	C2	S1	H2	117.3°	123.2°
C7	C2	C4	H2	123.2°	123.4°
C7	C2	S1	C6	173.9°	153.0°
C7	C2	C4	C5	158.4°	142.9°
C7	C2	C4	N2	41.7°	28.0°
C7	C2	C4	H4	82.1°	93.7°
H71	C7	C2	S1	165.3°	173.5°
H71	C7	C2	C4	44.0°	60.2°
H71	C7	C2	H2	79.2°	63.3°
H72	C7	C2	S1	46.9°	53.6°
H72	C7	C2	C4	74.4°	59.7°
H72	C7	C2	H2	162.4°	176.8°
S1	C2	C4	H2	110.0°	118.4°
C2	S1	C6	C5	44.7°	34.7°
C2	S1	C6	H61	164.0°	153.0°
C2	S1	C6	H62	74.5°	83.6°
S1	C2	C4	C5	31.6°	24.6°
S1	C2	C4	N2	85.1°	90.3°
S1	C2	C4	H4	151.1°	148.1°
C4	C2	S1	C6	43.7°	34.7°
C2	C4	C5	C6	0.2°	0.0°
C2	C4	C5	N1	124.0°	118.0°
C2	C4	C5	N2	124.1°	118.0°
C2	C4	C5	H4	119.7°	123.4°
C2	C4	C5	H5	118.7°	123.6°
C2	C4	N2	C3	122.5°	120.2°
C2	C4	N2	H4	123.4°	121.5°
C2	C4	N2	HN2	57.4°	59.8°
H2	C2	S1	C6	68.8°	83.8°
H2	C2	C4	C5	78.4°	93.7°
H2	C2	C4	N2	164.9°	151.4°
H2	C2	C4	H4	41.1°	29.7°
S1	C6	C5	H61	119.3°	118.3°
S1	C6	C5	H62	119.2°	118.3°
S1	C6	H61	H62	122.2°	123.4°
S1	C6	C5	N1	83.3°	90.2°
S1	C6	C5	C4	32.2°	24.6°
S1	C6	C5	H5	150.9°	148.4°
C5	C6	H61	H62	122.2°	123.3°
C6	C5	N1	C4	118.0°	120.1°
C6	C5	N1	H5	125.5°	121.3°
C6	C5	C4	H5	118.9°	123.7°
C6	C5	N1	C3	119.5°	120.2°
C6	C5	N1	HN1	60.6°	59.8°
C6	C5	C4	N2	123.9°	118.0°
C6	C5	C4	H4	119.9°	123.4°
H61	C6	C5	N1	36.0°	28.1°
H61	C6	C5	C4	151.4°	143.0°
H61	C6	C5	H5	89.9°	93.2°
H62	C6	C5	N1	157.5°	151.5°
H62	C6	C5	C4	87.0°	93.7°
H62	C6	C5	H5	31.6°	30.1°
N1	C5	C4	H5	117.3°	118.4°
C5	N1	C3	HN1	180.0°	180.0°
C5	N1	C3	O3	178.8°	179.9°
C5	N1	C3	N2	2.4°	0.1°
N1	C5	C4	N2	0.1°	0.0°
N1	C5	C4	H4	116.3°	118.6°
C4	C5	N1	C3	1.5°	0.1°
C4	C5	N1	HN1	178.5°	180.0°
C5	C4	N2	C3	1.3°	0.0°
C5	C4	N2	H4	115.4°	118.3°
C5	C4	N2	HN2	178.6°	180.0°
H5	C5	N1	C3	115.0°	118.5°
H5	C5	N1	HN1	64.9°	61.5°
H5	C5	C4	N2	117.2°	118.3°
H5	C5	C4	H4	1.0°	0.2°
N1	C3	O3	N2	176.0°	180.0°
N1	C3	N2	C4	2.4°	0.0°
N1	C3	N2	HN2	177.6°	180.0°
HN1	N1	C3	O3	1.2°	0.0°
HN1	N1	C3	N2	177.6°	180.0°
O3	C3	N2	C4	179.0°	180.0°
O3	C3	N2	HN2	1.0°	0.0°
C3	N2	C4	HN2	180.0°	180.0°
C3	N2	C4	H4	114.1°	118.3°
HN2	N2	C4	H4	65.9°	61.7°

Definition date:	1999-07-08
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	1DF8