NL5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	sing	1.53Å	1.54Å
C03	C02	sing	1.53Å	1.49Å
C02	O04	sing	1.43Å	1.45Å
O04	C05	sing	1.43Å	1.44Å
N21	N20	sing	1.29Å	1.36Å	Aromatic
N21	C06	sing	1.35Å	1.32Å	Aromatic
N20	N19	doub	1.29Å	1.35Å	Aromatic
C05	C06	sing	1.51Å	1.49Å
C06	C07	doub	1.35Å	1.39Å	Aromatic
N19	C07	sing	1.34Å	1.33Å	Aromatic
C07	C08	sing	1.51Å	1.54Å
C08	C09	sing	1.53Å	1.52Å
C09	S10	sing	1.81Å	1.81Å
C17	C18	doub	1.38Å	1.40Å	Aromatic
C17	C16	sing	1.38Å	1.36Å	Aromatic
C18	C13	sing	1.38Å	1.38Å	Aromatic
O11	S10	doub	1.42Å	1.40Å
C16	C15	doub	1.38Å	1.37Å	Aromatic
C13	S10	sing	1.76Å	1.75Å
C13	C14	doub	1.38Å	1.34Å	Aromatic
S10	O12	doub	1.42Å	1.45Å
C15	C14	sing	1.38Å	1.40Å	Aromatic
C15	H151	sing	1.08Å	1.08Å
C17	H171	sing	1.08Å	1.08Å
C01	H012	sing	1.09Å	1.10Å
C01	H011	sing	1.09Å	1.10Å
C01	H013	sing	1.09Å	1.10Å
C02	H021	sing	1.09Å	1.10Å
C03	H032	sing	1.09Å	1.10Å
C03	H033	sing	1.09Å	1.10Å
C03	H031	sing	1.09Å	1.10Å
C05	H051	sing	1.09Å	1.10Å
C05	H052	sing	1.09Å	1.10Å
C08	H082	sing	1.09Å	1.10Å
C08	H081	sing	1.09Å	1.10Å
C09	H091	sing	1.09Å	1.10Å
C09	H092	sing	1.09Å	1.10Å
C14	H141	sing	1.08Å	1.08Å
C16	H161	sing	1.08Å	1.08Å
C18	H181	sing	1.08Å	1.08Å
N21	H211	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	112.1°	109.4°
C01	C02	O04	108.1°	109.5°
C02	C01	H012	109.5°	109.5°
C02	C01	H011	109.5°	109.4°
C02	C01	H013	109.4°	109.5°
C01	C02	H021	108.2°	109.5°
C03	C02	O04	110.4°	109.5°
C03	C02	H021	108.7°	109.4°
C02	C03	H032	109.5°	109.4°
C02	C03	H033	109.5°	109.5°
C02	C03	H031	109.5°	109.4°
C02	O04	C05	113.0°	114.0°
O04	C02	H021	109.3°	109.5°
O04	C05	C06	107.9°	109.5°
O04	C05	H051	109.9°	109.4°
O04	C05	H052	109.9°	109.5°
N20	N21	C06	111.8°	108.2°
N21	N20	N19	105.0°	110.2°
N20	N21	H211	124.1°	125.9°
N21	C06	C05	125.9°	126.9°
N21	C06	C07	105.7°	106.2°
C06	N21	H211	124.1°	125.9°
N20	N19	C07	109.7°	108.9°
C05	C06	C07	128.4°	126.9°
C06	C05	H051	109.8°	109.5°
C06	C05	H052	109.8°	109.5°
C06	C07	N19	107.7°	106.5°
C06	C07	C08	127.6°	126.8°
N19	C07	C08	124.7°	126.8°
C07	C08	C09	110.2°	109.4°
C07	C08	H082	109.3°	109.4°
C07	C08	H081	109.3°	109.5°
C08	C09	S10	110.5°	109.5°
C09	C08	H082	109.3°	109.5°
C09	C08	H081	109.3°	109.5°
C08	C09	H091	109.2°	109.5°
C08	C09	H092	109.2°	109.5°
C09	S10	O11	113.0°	110.5°
C09	S10	C13	106.8°	104.5°
C09	S10	O12	109.6°	110.5°
S10	C09	H091	109.2°	109.4°
S10	C09	H092	109.2°	109.4°
C18	C17	C16	119.2°	120.0°
C17	C18	C13	118.7°	120.0°
C18	C17	H171	120.4°	120.0°
C17	C18	H181	120.6°	120.0°
C17	C16	C15	121.1°	120.0°
C16	C17	H171	120.4°	120.0°
C17	C16	H161	119.5°	120.0°
C18	C13	S10	117.8°	120.0°
C18	C13	C14	122.7°	120.0°
C13	C18	H181	120.7°	120.0°
O11	S10	C13	109.6°	104.3°
O11	S10	O12	104.8°	121.0°
C16	C15	C14	119.9°	120.0°
C16	C15	H151	120.1°	120.0°
C15	C16	H161	119.5°	120.0°
S10	C13	C14	119.5°	120.0°
C13	S10	O12	113.3°	104.3°
C13	C14	C15	118.4°	120.0°
C13	C14	H141	120.7°	120.0°
C14	C15	H151	120.0°	120.0°
C15	C14	H141	120.8°	119.9°
H012	C01	H011	109.5°	109.5°
H012	C01	H013	109.5°	109.5°
H011	C01	H013	109.5°	109.5°
H032	C03	H033	109.5°	109.5°
H032	C03	H031	109.5°	109.5°
H033	C03	H031	109.4°	109.5°
H051	C05	H052	109.5°	109.4°
H082	C08	H081	109.5°	109.5°
H091	C09	H092	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	O04	120.6°	120.0°
C01	C02	C03	H021	119.5°	120.0°
C01	C02	O04	H021	117.5°	120.0°
C01	C02	O04	C05	152.1°	150.0°
C02	C01	H012	H011	120.0°	119.9°
C02	C01	H012	H013	120.0°	120.0°
C02	C01	H011	H013	120.0°	120.0°
C01	C02	C03	H032	180.0°	180.0°
C01	C02	C03	H033	60.0°	60.0°
C01	C02	C03	H031	60.0°	60.0°
C03	C02	O04	H021	119.5°	120.0°
C03	C02	O04	C05	85.0°	90.0°
C03	C02	C01	H012	180.0°	60.0°
C03	C02	C01	H011	60.0°	60.0°
C03	C02	C01	H013	60.0°	180.0°
C02	C03	H032	H033	120.0°	120.0°
C02	C03	H032	H031	120.0°	119.9°
C02	C03	H033	H031	120.0°	120.0°
C02	O04	C05	C06	171.8°	180.0°
O04	C02	C01	H012	58.1°	60.0°
O04	C02	C01	H011	178.1°	180.0°
O04	C02	C01	H013	61.9°	60.0°
O04	C02	C03	H032	59.4°	60.0°
O04	C02	C03	H033	60.6°	180.0°
O04	C02	C03	H031	179.4°	60.0°
C02	O04	C05	H051	68.5°	59.9°
C02	O04	C05	H052	52.1°	60.0°
O04	C05	C06	N21	89.3°	0.3°
O04	C05	C06	H051	119.8°	120.0°
O04	C05	C06	H052	119.8°	120.0°
O04	C05	C06	C07	91.5°	180.0°
C05	O04	C02	H021	34.6°	30.0°
O04	C05	H051	H052	120.7°	119.9°
N20	N21	C06	H211	180.0°	179.7°
N20	N21	C06	C05	179.4°	179.9°
N20	N21	C06	C07	0.1°	0.3°
N21	N20	N19	C07	1.6°	0.2°
C06	N21	N20	N19	1.0°	0.3°
N21	C06	C05	C07	179.2°	179.8°
N21	C06	C07	N19	0.9°	0.2°
N21	C06	C07	C08	178.5°	179.8°
N21	C06	C05	H051	30.5°	119.7°
N21	C06	C05	H052	151.0°	120.3°
N20	N19	C07	C06	1.6°	0.0°
N20	N19	C07	C08	177.9°	180.0°
N19	N20	N21	H211	179.0°	180.0°
C05	C06	C07	N19	178.4°	180.0°
C05	C06	C07	C08	2.2°	0.0°
C06	C05	H051	H052	120.7°	120.0°
C05	C06	N21	H211	0.6°	0.2°
C06	C07	N19	C08	179.5°	180.0°
C06	C07	C08	C09	129.1°	90.0°
C07	C06	C05	H051	148.7°	60.0°
C07	C06	C05	H052	28.2°	60.0°
C06	C07	C08	H082	9.0°	150.1°
C06	C07	C08	H081	110.8°	30.0°
C07	C06	N21	H211	179.9°	180.0°
N19	C07	C08	C09	51.5°	89.9°
N19	C07	C08	H082	171.6°	30.0°
N19	C07	C08	H081	68.6°	150.0°
C07	C08	C09	H082	120.1°	119.9°
C07	C08	C09	H081	120.1°	120.0°
C07	C08	C09	S10	90.0°	180.0°
C07	C08	H082	H081	119.7°	120.0°
C07	C08	C09	H091	149.9°	60.0°
C07	C08	C09	H092	30.1°	60.0°
C08	C09	S10	H091	120.1°	120.0°
C08	C09	S10	H092	120.2°	120.1°
C08	C09	S10	O11	31.5°	68.3°
C08	C09	S10	C13	89.0°	180.0°
C08	C09	S10	O12	147.9°	68.4°
C09	C08	H082	H081	119.6°	120.1°
C08	C09	H091	H092	119.6°	120.1°
C09	S10	C13	C18	92.0°	90.2°
C09	S10	O11	C13	119.0°	111.8°
C09	S10	O11	O12	119.2°	131.5°
C09	S10	C13	O12	120.7°	116.1°
C09	S10	C13	C14	86.0°	90.0°
S10	C09	C08	H082	30.1°	60.1°
S10	C09	C08	H081	149.9°	60.0°
S10	C09	H091	H092	119.5°	119.9°
C18	C17	C16	H171	180.0°	180.0°
C17	C18	C13	H181	180.0°	179.9°
C18	C17	C16	C15	0.6°	0.3°
C17	C18	C13	S10	178.8°	180.0°
C17	C18	C13	C14	0.8°	0.2°
C18	C17	C16	H161	179.4°	180.0°
C16	C17	C18	C13	0.4°	0.0°
C17	C16	C15	H161	180.0°	179.8°
C17	C16	C15	C14	1.2°	0.3°
C17	C16	C15	H151	178.8°	179.8°
C16	C17	C18	H181	179.7°	180.0°
C18	C13	S10	O11	30.7°	25.8°
C18	C13	S10	C14	178.1°	179.8°
C18	C13	S10	O12	147.2°	153.7°
C18	C13	C14	C15	1.3°	0.2°
C13	C18	C17	H171	179.7°	180.0°
C18	C13	C14	H141	178.6°	179.8°
O11	S10	C13	O12	116.6°	127.8°
O11	S10	C13	C14	151.2°	153.9°
O11	S10	C09	H091	88.6°	51.7°
O11	S10	C09	H092	151.7°	171.6°
C16	C15	C14	C13	1.5°	0.0°
C16	C15	C14	H151	180.0°	179.9°
C15	C16	C17	H171	179.4°	179.7°
C16	C15	C14	H141	178.4°	180.0°
S10	C13	C14	C15	179.3°	180.0°
C13	S10	C09	H091	150.8°	60.0°
C13	S10	C09	H092	31.1°	60.0°
S10	C13	C14	H141	0.7°	0.0°
S10	C13	C18	H181	1.2°	0.0°
C14	C13	S10	O12	34.7°	26.1°
C13	C14	C15	H141	180.0°	180.0°
C13	C14	C15	H151	178.4°	180.0°
C14	C13	C18	H181	179.3°	179.7°
O12	S10	C09	H091	27.8°	171.6°
O12	S10	C09	H092	91.9°	51.7°
C14	C15	C16	H161	178.8°	180.0°
H151	C15	C14	H141	1.6°	0.1°
H151	C15	C16	H161	1.2°	0.0°
H171	C17	C16	H161	0.6°	0.0°
H171	C17	C18	H181	0.3°	0.0°
H012	C01	H011	H013	120.0°	120.0°
H012	C01	C02	H021	60.2°	179.9°
H011	C01	C02	H021	59.9°	60.0°
H013	C01	C02	H021	179.9°	60.0°
H021	C02	C03	H032	60.5°	60.0°
H021	C02	C03	H033	179.5°	60.0°
H021	C02	C03	H031	59.6°	180.0°
H032	C03	H033	H031	120.0°	120.0°
H082	C08	C09	H091	90.0°	180.0°
H082	C08	C09	H092	150.2°	59.9°
H081	C08	C09	H091	29.7°	60.0°
H081	C08	C09	H092	90.0°	NaN°

Release date:	2020-07-22
Definition date:	2019-12-04
Last modified:	2020-07-17
Release status:	REL
Processing site:	PDBE
Derived from:	6TMC