Obsolete: DSX

DSX was replaced with BAT on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	C10	sing	1.51Å	1.52Å
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C10	C13	sing	1.53Å	1.54Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C13	C14	sing	1.51Å	1.54Å
C13	N18	sing	1.47Å	1.45Å
C13	H13	sing	1.09Å	1.11Å
C14	O15	doub	1.21Å	1.23Å
C14	N16	sing	1.35Å	1.34Å
N16	C17	sing	1.47Å	1.45Å
N16	HN6	sing	0.97Å	1.02Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.09Å	1.11Å
N18	C19	sing	1.35Å	1.34Å
N18	HN8	sing	0.97Å	1.02Å
C19	O20	doub	1.21Å	1.24Å
C19	C21	sing	1.51Å	1.54Å
C21	C22	sing	1.53Å	1.56Å
C21	C27	sing	1.53Å	1.56Å
C21	H21	sing	1.09Å	1.12Å
C22	C23	sing	1.53Å	1.55Å
C22	H221	sing	1.09Å	1.11Å
C22	H222	sing	1.09Å	1.12Å
C23	C24	sing	1.53Å	1.54Å
C23	C25	sing	1.53Å	1.54Å
C23	H23	sing	1.09Å	1.11Å
C24	H241	sing	1.09Å	1.11Å
C24	H242	sing	1.09Å	1.12Å
C24	H243	sing	1.09Å	1.12Å
C25	H251	sing	1.09Å	1.11Å
C25	H252	sing	1.09Å	1.11Å
C25	H253	sing	1.09Å	1.12Å
C27	C28	sing	1.53Å	1.53Å
C27	C35	sing	1.51Å	1.54Å
C27	H27	sing	1.09Å	1.11Å
C28	S29	sing	1.81Å	1.81Å
C28	H281	sing	1.09Å	1.12Å
C28	H282	sing	1.09Å	1.11Å
S29	C30	sing	1.76Å	1.74Å
C30	S31	sing	1.78Å	1.74Å	Aromatic
C30	C34	doub	1.36Å	1.40Å	Aromatic
S31	C32	sing	1.79Å	1.73Å	Aromatic
C32	C33	doub	1.35Å	1.40Å	Aromatic
C32	H32	sing	1.08Å	1.10Å
C33	C34	sing	1.38Å	1.47Å	Aromatic
C33	H33	sing	1.08Å	1.10Å
C34	H34	sing	1.08Å	1.10Å
C35	O36	doub	1.21Å	1.20Å
C35	N37	sing	1.35Å	1.39Å
N37	O38	sing	1.42Å	1.29Å
N37	HN7	sing	0.97Å	1.02Å
O38	HO8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.9°	120.0°
C2	C1	H1	119.9°	120.0°
C1	C2	C3	120.2°	120.0°
C1	C2	H2	119.5°	120.0°
C6	C1	H1	120.2°	120.0°
C1	C6	C5	119.9°	120.0°
C1	C6	H6	119.6°	120.0°
C3	C2	H2	120.3°	120.0°
C2	C3	C4	120.1°	120.0°
C2	C3	H3	120.2°	120.0°
C4	C3	H3	119.7°	120.0°
C3	C4	C5	119.6°	120.0°
C3	C4	C10	119.8°	120.0°
C5	C4	C10	120.6°	120.0°
C4	C5	C6	120.3°	120.1°
C4	C5	H5	119.4°	120.0°
C4	C10	C13	109.7°	109.4°
C4	C10	H101	112.1°	109.5°
C4	C10	H102	112.1°	109.5°
C6	C5	H5	120.3°	120.0°
C5	C6	H6	120.5°	120.0°
C13	C10	H101	112.1°	109.5°
C13	C10	H102	112.1°	109.5°
C10	C13	C14	121.2°	109.5°
C10	C13	N18	110.1°	109.5°
C10	C13	H13	99.5°	109.5°
H101	C10	H102	98.3°	109.5°
C14	C13	N18	106.5°	109.4°
C14	C13	H13	103.6°	109.5°
C13	C14	O15	119.7°	120.0°
C13	C14	N16	117.9°	120.0°
N18	C13	H13	116.2°	109.5°
C13	N18	C19	123.7°	120.1°
C13	N18	HN8	122.3°	119.9°
O15	C14	N16	122.4°	120.0°
C14	N16	C17	118.2°	120.0°
C14	N16	HN6	116.9°	120.0°
C17	N16	HN6	124.9°	119.9°
N16	C17	H171	118.2°	109.5°
N16	C17	H172	109.0°	109.4°
N16	C17	H173	109.0°	109.5°
H171	C17	H172	109.0°	109.4°
H171	C17	H173	109.2°	109.5°
H172	C17	H173	101.0°	109.5°
C19	N18	HN8	114.1°	120.0°
N18	C19	O20	122.8°	119.9°
N18	C19	C21	114.1°	120.1°
O20	C19	C21	122.6°	120.0°
C19	C21	C22	112.3°	109.5°
C19	C21	C27	108.7°	109.5°
C19	C21	H21	118.4°	109.4°
C22	C21	C27	126.9°	109.5°
C22	C21	H21	91.8°	109.5°
C21	C22	C23	118.6°	109.5°
C21	C22	H221	109.0°	109.5°
C21	C22	H222	108.9°	109.4°
C27	C21	H21	97.2°	109.4°
C21	C27	C28	114.6°	109.5°
C21	C27	C35	117.8°	109.5°
C21	C27	H27	98.6°	109.4°
C23	C22	H221	108.9°	109.5°
C23	C22	H222	108.9°	109.5°
C22	C23	C24	116.9°	109.5°
C22	C23	C25	105.4°	109.5°
C22	C23	H23	105.3°	109.5°
H221	C22	H222	101.1°	109.4°
C24	C23	C25	102.3°	109.5°
C24	C23	H23	108.3°	109.5°
C23	C24	H241	116.8°	109.5°
C23	C24	H242	109.5°	109.5°
C23	C24	H243	109.5°	109.4°
C25	C23	H23	119.2°	109.5°
C23	C25	H251	105.5°	109.5°
C23	C25	H252	113.7°	109.5°
C23	C25	H253	113.7°	109.5°
H241	C24	H242	109.6°	109.5°
H241	C24	H243	109.6°	109.5°
H242	C24	H243	100.6°	109.5°
H251	C25	H252	113.7°	109.4°
H251	C25	H253	113.8°	109.5°
H252	C25	H253	96.7°	109.4°
C28	C27	C35	108.2°	109.5°
C28	C27	H27	110.3°	109.5°
C27	C28	S29	114.9°	109.4°
C27	C28	H281	110.3°	109.5°
C27	C28	H282	110.3°	109.5°
C35	C27	H27	106.4°	109.4°
C27	C35	O36	130.4°	120.0°
C27	C35	N37	101.2°	120.0°
S29	C28	H281	110.2°	109.4°
S29	C28	H282	110.2°	109.5°
C28	S29	C30	110.0°	100.0°
H281	C28	H282	100.0°	109.5°
S29	C30	S31	121.5°	129.1°
S29	C30	C34	124.4°	129.0°
S31	C30	C34	114.1°	101.9°
C30	S31	C32	90.2°	98.2°
C30	C34	C33	110.6°	118.7°
C30	C34	H34	122.8°	120.6°
S31	C32	C33	114.2°	102.1°
S31	C32	H32	132.0°	129.0°
C33	C32	H32	113.7°	128.9°
C32	C33	C34	110.9°	119.1°
C32	C33	H33	122.7°	120.5°
C34	C33	H33	126.4°	120.4°
C33	C34	H34	126.6°	120.6°
O36	C35	N37	127.7°	120.0°
C35	N37	O38	129.6°	120.1°
C35	N37	HN7	119.7°	120.0°
O38	N37	HN7	110.7°	120.0°
N37	O38	HO8	129.6°	106.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.9°
C1	C2	C3	H2	180.0°	179.9°
C1	C2	C3	C4	0.0°	0.0°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	C5	0.1°	0.2°
C2	C1	C6	H6	179.9°	180.0°
C6	C1	C2	C3	0.1°	0.1°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	C4	0.2°	0.5°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.8°	180.0°
H1	C1	C2	C3	179.9°	180.0°
H1	C1	C2	H2	0.1°	0.1°
H1	C1	C6	C5	179.9°	179.8°
H1	C1	C6	H6	0.1°	0.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.3°
C2	C3	C4	C10	178.4°	180.0°
H2	C2	C3	C4	180.0°	179.9°
H2	C2	C3	H3	0.0°	0.1°
C3	C4	C5	C10	178.3°	179.6°
C3	C4	C5	C6	0.2°	0.6°
C3	C4	C5	H5	179.8°	180.0°
C3	C4	C10	C13	83.3°	90.0°
C3	C4	C10	H101	151.4°	30.0°
C3	C4	C10	H102	41.9°	149.9°
H3	C3	C4	C5	179.9°	179.7°
H3	C3	C4	C10	1.6°	0.1°
C4	C5	C6	H5	180.0°	179.5°
C4	C5	C6	H6	179.8°	179.7°
C5	C4	C10	C13	95.0°	90.3°
C5	C4	C10	H101	30.3°	149.7°
C5	C4	C10	H102	139.8°	29.7°
C10	C4	C5	C6	178.5°	179.8°
C10	C4	C5	H5	1.5°	0.3°
C4	C10	C13	H101	125.3°	120.0°
C4	C10	C13	H102	125.3°	120.0°
C4	C10	H101	H102	118.0°	120.0°
C4	C10	C13	C14	156.4°	180.0°
C4	C10	C13	N18	78.6°	60.0°
C4	C10	C13	H13	44.0°	60.0°
H5	C5	C6	H6	0.2°	0.2°
C13	C10	H101	H102	118.0°	120.1°
C10	C13	C14	N18	126.7°	120.0°
C10	C13	C14	H13	110.2°	120.0°
C10	C13	N18	H13	112.1°	120.0°
C10	C13	C14	O15	171.3°	91.3°
C10	C13	C14	N16	9.2°	88.7°
C10	C13	N18	C19	63.0°	155.7°
C10	C13	N18	HN8	117.0°	24.2°
H101	C10	C13	C14	31.1°	60.0°
H101	C10	C13	N18	156.1°	60.0°
H101	C10	C13	H13	81.3°	180.0°
H102	C10	C13	C14	78.4°	60.0°
H102	C10	C13	N18	46.7°	180.0°
H102	C10	C13	H13	169.2°	60.0°
C14	C13	N18	H13	114.8°	120.0°
C13	C14	O15	N16	179.5°	180.0°
C13	C14	N16	C17	180.0°	174.9°
C13	C14	N16	HN6	0.1°	5.1°
C14	C13	N18	C19	70.1°	84.4°
C14	C13	N18	HN8	109.9°	95.7°
N18	C13	C14	O15	62.0°	148.7°
N18	C13	C14	N16	117.5°	31.3°
C13	N18	C19	HN8	180.0°	179.9°
C13	N18	C19	O20	8.8°	6.3°
C13	N18	C19	C21	179.3°	173.7°
H13	C13	C14	O15	61.1°	28.8°
H13	C13	C14	N16	119.4°	151.3°
H13	C13	N18	C19	175.1°	35.6°
H13	C13	N18	HN8	4.9°	144.3°
O15	C14	N16	C17	0.5°	5.1°
O15	C14	N16	HN6	179.4°	174.9°
C14	N16	C17	HN6	180.0°	180.0°
C14	N16	C17	H171	179.9°	180.0°
C14	N16	C17	H172	54.8°	60.1°
C14	N16	C17	H173	54.7°	59.9°
N16	C17	H171	H172	125.2°	119.9°
N16	C17	H171	H173	125.3°	120.1°
N16	C17	H172	H173	114.7°	120.0°
HN6	N16	C17	H171	0.0°	0.1°
HN6	N16	C17	H172	125.2°	120.0°
HN6	N16	C17	H173	125.4°	120.0°
H171	C17	H172	H173	114.9°	120.0°
N18	C19	O20	C21	171.3°	180.0°
N18	C19	C21	C22	85.2°	111.4°
N18	C19	C21	C27	129.3°	128.5°
N18	C19	C21	H21	19.9°	8.6°
HN8	N18	C19	O20	171.2°	173.7°
HN8	N18	C19	C21	0.7°	6.4°
O20	C19	C21	C22	86.7°	68.6°
O20	C19	C21	C27	58.7°	51.5°
O20	C19	C21	H21	168.2°	171.4°
C19	C21	C22	C27	137.7°	120.1°
C19	C21	C22	H21	121.8°	120.0°
C19	C21	C27	H21	123.3°	119.9°
C19	C21	C22	C23	52.4°	153.2°
C19	C21	C22	H221	72.9°	86.8°
C19	C21	C22	H222	177.7°	33.1°
C19	C21	C27	C28	146.0°	59.9°
C19	C21	C27	C35	84.9°	180.0°
C19	C21	C27	H27	28.9°	60.1°
C22	C21	C27	H21	97.8°	120.0°
C21	C22	C23	H221	125.3°	120.0°
C21	C22	C23	H222	125.3°	120.0°
C21	C22	H221	H222	114.6°	119.9°
C21	C22	C23	C24	88.7°	178.2°
C21	C22	C23	C25	158.5°	58.2°
C21	C22	C23	H23	31.5°	61.8°
C22	C21	C27	C28	75.1°	180.0°
C22	C21	C27	C35	54.1°	59.9°
C22	C21	C27	H27	167.8°	60.0°
C27	C21	C22	C23	85.3°	86.8°
C27	C21	C22	H221	149.4°	33.3°
C27	C21	C22	H222	40.0°	153.2°
C21	C27	C28	C35	133.8°	120.0°
C21	C27	C28	H27	110.2°	120.0°
C21	C27	C35	H27	109.4°	119.9°
C21	C27	C28	S29	53.2°	172.7°
C21	C27	C28	H281	72.0°	67.3°
C21	C27	C28	H282	178.5°	52.7°
C21	C27	C35	O36	79.4°	62.0°
C21	C27	C35	N37	109.5°	118.1°
H21	C21	C22	C23	174.3°	33.2°
H21	C21	C22	H221	49.0°	153.2°
H21	C21	C22	H222	60.5°	86.9°
H21	C21	C27	C28	22.7°	60.0°
H21	C21	C27	C35	151.8°	60.1°
H21	C21	C27	H27	94.4°	NaN°
C23	C22	H221	H222	114.7°	120.0°
C22	C23	C24	C25	114.6°	120.0°
C22	C23	C24	H23	118.6°	120.0°
C22	C23	C25	H23	118.0°	120.0°
C22	C23	C24	H241	180.0°	180.0°
C22	C23	C24	H242	54.7°	60.0°
C22	C23	C24	H243	54.7°	60.0°
C22	C23	C25	H251	180.0°	53.5°
C22	C23	C25	H252	54.7°	66.5°
C22	C23	C25	H253	54.7°	173.5°
H221	C22	C23	C24	146.0°	61.8°
H221	C22	C23	C25	33.2°	178.2°
H221	C22	C23	H23	93.8°	58.2°
H222	C22	C23	C24	36.6°	58.2°
H222	C22	C23	C25	76.3°	61.8°
H222	C22	C23	H23	156.8°	178.2°
C24	C23	C25	H23	119.3°	120.0°
C23	C24	H241	H242	125.3°	120.0°
C23	C24	H241	H243	125.3°	120.0°
C23	C24	H242	H243	115.3°	120.0°
C24	C23	C25	H251	57.3°	66.5°
C24	C23	C25	H252	177.4°	173.5°
C24	C23	C25	H253	68.0°	53.5°
C25	C23	C24	H241	65.4°	60.0°
C25	C23	C24	H242	59.9°	180.0°
C25	C23	C24	H243	169.3°	60.0°
C23	C25	H251	H252	125.3°	120.0°
C23	C25	H251	H253	125.3°	120.1°
C23	C25	H252	H253	119.6°	120.1°
H23	C23	C24	H241	61.4°	60.0°
H23	C23	C24	H242	173.3°	60.0°
H23	C23	C24	H243	63.9°	180.0°
H23	C23	C25	H251	62.0°	173.5°
H23	C23	C25	H252	63.3°	53.5°
H23	C23	C25	H253	172.6°	66.5°
H241	C24	H242	H243	115.4°	120.0°
H251	C25	H252	H253	119.7°	119.9°
C28	C27	C35	H27	118.5°	120.0°
C27	C28	S29	H281	125.3°	120.0°
C27	C28	S29	H282	125.3°	120.0°
C27	C28	H281	H282	116.1°	120.1°
C27	C28	S29	C30	166.6°	180.0°
C28	C27	C35	O36	52.7°	58.0°
C28	C27	C35	N37	118.5°	121.9°
C35	C27	C28	S29	80.5°	67.2°
C35	C27	C28	H281	154.2°	52.7°
C35	C27	C28	H282	44.7°	172.7°
C27	C35	O36	N37	169.0°	180.0°
C27	C35	N37	O38	170.8°	177.9°
C27	C35	N37	HN7	9.1°	2.1°
H27	C27	C28	S29	163.4°	52.7°
H27	C27	C28	H281	38.2°	172.7°
H27	C27	C28	H282	71.4°	67.3°
H27	C27	C35	O36	171.2°	178.1°
H27	C27	C35	N37	0.1°	1.9°
S29	C28	H281	H282	116.0°	120.0°
C28	S29	C30	S31	152.7°	0.0°
C28	S29	C30	C34	27.7°	179.7°
H281	C28	S29	C30	68.1°	60.0°
H282	C28	S29	C30	41.4°	60.0°
S29	C30	S31	C34	179.7°	179.7°
S29	C30	S31	C32	179.7°	179.9°
S29	C30	C34	C33	179.7°	179.8°
S29	C30	C34	H34	0.3°	0.4°
C30	S31	C32	C33	0.0°	0.0°
C30	S31	C32	H32	179.9°	179.9°
S31	C30	C34	C33	0.0°	0.5°
S31	C30	C34	H34	180.0°	179.9°
C34	C30	S31	C32	0.0°	0.2°
C30	C34	C33	C32	0.0°	0.6°
C30	C34	C33	H34	180.0°	179.4°
C30	C34	C33	H33	180.0°	179.7°
S31	C32	C33	H32	180.0°	179.9°
S31	C32	C33	C34	0.0°	0.3°
S31	C32	C33	H33	180.0°	180.0°
C32	C33	C34	H33	180.0°	179.7°
C32	C33	C34	H34	180.0°	180.0°
H32	C32	C33	C34	180.0°	179.8°
H32	C32	C33	H33	0.0°	0.1°
H33	C33	C34	H34	0.0°	0.3°
O36	C35	N37	O38	0.6°	2.2°
O36	C35	N37	HN7	179.4°	177.9°
C35	N37	O38	HN7	180.0°	179.9°
C35	N37	O38	HO8	180.0°	180.0°
HN7	N37	O38	HO8	0.0°	0.0°

Definition date:	1999-07-08
Last modified:	2008-10-14
Release status:	OBS
Processing site:	RCSB
Replaced by:	BAT
Derived from:	1DTH