SXC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR1	PD1	sing	2.24Å	2.44Å
PD1	C1	sing	1.93Å	2.02Å
PD1	S2	sing	2.16Å	2.26Å
S1	C7	sing	1.86Å	1.81Å
S1	PD1	sing	2.16Å	2.30Å
S2	C12	sing	1.81Å	1.76Å
S2	C10	sing	1.86Å	1.85Å
O3	P1	sing	1.61Å	1.59Å
P1	O1	sing	1.61Å	1.53Å
O1	C16	sing	1.43Å	1.46Å
O2	P1	doub	1.48Å	1.50Å
C1	C6	doub	1.34Å	1.41Å	Aromatic
C2	C1	sing	1.34Å	1.39Å	Aromatic
C2	C3	doub	1.42Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.37Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C13	sing	1.51Å	1.53Å
C5	H5	sing	1.08Å	1.08Å
C6	C10	sing	1.51Å	1.50Å
C6	C5	sing	1.42Å	1.41Å	Aromatic
C7	C2	sing	1.52Å	1.53Å
C7	H17	sing	1.09Å	1.10Å
C7	H27	sing	1.09Å	1.10Å
C9	S1	sing	1.81Å	1.80Å
C9	H19	sing	1.09Å	1.10Å
C9	H29	sing	1.09Å	1.10Å
C9	H39	sing	1.09Å	1.10Å
C10	H110	sing	1.09Å	1.10Å
C10	H210	sing	1.09Å	1.10Å
C12	H112	sing	1.09Å	1.10Å
C12	H212	sing	1.09Å	1.10Å
C12	H312	sing	1.09Å	1.10Å
C13	C14	sing	1.53Å	1.56Å
C13	H113	sing	1.09Å	1.10Å
C13	H213	sing	1.09Å	1.10Å
C14	C15	sing	1.53Å	1.54Å
C14	H114	sing	1.09Å	1.10Å
C14	H214	sing	1.09Å	1.10Å
C15	P1	sing	1.82Å	1.79Å
C15	H115	sing	1.09Å	1.10Å
C15	H215	sing	1.09Å	1.10Å
C16	C17	sing	1.53Å	1.56Å
C16	H116	sing	1.09Å	1.10Å
C16	H216	sing	1.09Å	1.10Å
C17	H117	sing	1.09Å	1.10Å
C17	H217	sing	1.09Å	1.10Å
C17	H317	sing	1.09Å	1.10Å
O3	C161	sing	1.36Å	1.43Å
C19	C161	doub	1.39Å	1.54Å	Aromatic
C161	C20	sing	1.39Å	1.54Å	Aromatic
C171	C18	doub	1.38Å	1.54Å	Aromatic
C18	C19	sing	1.38Å	1.54Å	Aromatic
C20	C21	doub	1.38Å	1.54Å	Aromatic
C171	C21	sing	1.38Å	1.54Å	Aromatic
C171	N1	sing	1.48Å	1.47Å
N1	O4	sing	1.22Å	1.36Å
N1	O5	doub	1.22Å	1.17Å
C18	H24	sing	1.08Å	1.08Å
C19	H25	sing	1.08Å	1.08Å
C20	H26	sing	1.08Å	1.08Å
C21	H271	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR1	PD1	C1	179.5°	118.6°
BR1	PD1	S2	96.6°	116.5°
BR1	PD1	S1	95.7°	116.5°
C1	PD1	S2	83.1°	94.4°
C1	PD1	S1	84.6°	94.1°
PD1	C1	C6	123.4°	110.1°
PD1	C1	C2	120.8°	110.0°
S2	PD1	S1	167.7°	112.7°
PD1	S2	C12	103.4°	103.0°
PD1	S2	C10	104.3°	91.8°
C7	S1	PD1	100.3°	91.8°
S1	C7	C2	110.7°	111.4°
S1	C7	H17	109.0°	109.1°
S1	C7	H27	108.8°	109.1°
C7	S1	C9	105.0°	103.0°
PD1	S1	C9	105.7°	103.0°
C12	S2	C10	102.3°	103.0°
S2	C12	H112	109.5°	109.5°
S2	C12	H212	109.5°	109.5°
S2	C12	H312	109.4°	109.5°
S2	C10	C6	110.6°	110.6°
S2	C10	H110	109.1°	109.2°
S2	C10	H210	108.9°	109.2°
O3	P1	O1	110.5°	109.5°
O3	P1	O2	110.0°	109.5°
O3	P1	C15	103.9°	109.5°
P1	O3	C161	129.5°	114.0°
P1	O1	C16	122.5°	123.0°
O1	P1	O2	113.7°	109.5°
O1	P1	C15	104.3°	109.5°
O1	C16	C17	110.7°	109.5°
O1	C16	H116	109.0°	109.5°
O1	C16	H216	108.8°	109.5°
O2	P1	C15	114.0°	109.4°
C6	C1	C2	115.7°	135.7°
C1	C6	C10	117.5°	123.6°
C1	C6	C5	123.4°	109.0°
C1	C2	C3	121.1°	109.1°
C1	C2	C7	117.5°	123.0°
C2	C3	C4	121.2°	117.4°
C2	C3	H3	119.4°	121.3°
C3	C2	C7	121.2°	127.2°
C4	C3	H3	119.4°	121.3°
C3	C4	C5	120.4°	125.6°
C3	C4	C13	121.1°	117.2°
C5	C4	C13	118.4°	117.2°
C4	C5	H5	121.0°	121.2°
C4	C5	C6	117.9°	117.5°
C4	C13	C14	112.1°	109.5°
C4	C13	H113	108.6°	109.5°
C4	C13	H213	108.0°	109.5°
H5	C5	C6	121.0°	121.3°
C10	C6	C5	119.0°	127.4°
C6	C10	H110	109.1°	108.7°
C6	C10	H210	108.9°	110.0°
C2	C7	H17	109.1°	109.1°
C2	C7	H27	108.8°	109.1°
H17	C7	H27	110.4°	109.0°
S1	C9	H19	109.5°	109.5°
S1	C9	H29	109.5°	109.5°
S1	C9	H39	109.5°	109.5°
H19	C9	H29	109.5°	109.5°
H19	C9	H39	109.4°	109.4°
H29	C9	H39	109.5°	109.5°
H110	C10	H210	110.3°	109.1°
H112	C12	H212	109.5°	109.5°
H112	C12	H312	109.4°	109.4°
H212	C12	H312	109.5°	109.5°
C14	C13	H113	108.6°	109.5°
C14	C13	H213	108.0°	109.4°
C13	C14	C15	108.9°	109.5°
C13	C14	H114	109.7°	109.5°
C13	C14	H214	109.8°	109.4°
H113	C13	H213	111.6°	109.5°
C15	C14	H114	109.7°	109.5°
C15	C14	H214	109.8°	109.5°
C14	C15	P1	119.1°	109.5°
C14	C15	H115	106.3°	109.5°
C14	C15	H215	104.1°	109.5°
H114	C14	H214	109.0°	109.5°
P1	C15	H115	106.4°	109.5°
P1	C15	H215	104.1°	109.5°
H115	C15	H215	117.4°	109.4°
C17	C16	H116	109.1°	109.4°
C17	C16	H216	108.8°	109.4°
C16	C17	H117	109.5°	109.5°
C16	C17	H217	109.5°	109.4°
C16	C17	H317	109.5°	109.5°
H116	C16	H216	110.4°	109.5°
H117	C17	H217	109.5°	109.5°
H117	C17	H317	109.4°	109.5°
H217	C17	H317	109.5°	109.5°
O3	C161	C19	90.0°	120.0°
O3	C161	C20	150.0°	120.1°
C19	C161	C20	120.0°	119.9°
C161	C19	C18	120.0°	120.0°
C161	C19	H25	120.0°	120.0°
C161	C20	C21	120.0°	119.9°
C161	C20	H26	120.0°	120.0°
C171	C18	C19	120.0°	120.0°
C18	C171	C21	120.1°	120.1°
C18	C171	N1	120.0°	119.9°
C171	C18	H24	120.0°	120.0°
C19	C18	H24	120.0°	120.0°
C18	C19	H25	120.0°	120.0°
C20	C21	C171	120.0°	120.1°
C21	C20	H26	120.0°	120.1°
C20	C21	H271	120.0°	119.9°
C21	C171	N1	120.0°	120.0°
C171	C21	H271	120.0°	120.0°
C171	N1	O4	120.0°	120.0°
C171	N1	O5	120.0°	120.0°
O4	N1	O5	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR1	PD1	C1	S2	46.3°	123.5°
BR1	PD1	C1	S1	133.3°	123.3°
BR1	PD1	S2	S1	177.8°	138.6°
BR1	PD1	S1	C7	163.0°	98.8°
BR1	PD1	S2	C12	67.0°	156.8°
BR1	PD1	S2	C10	173.7°	99.4°
BR1	PD1	C1	C6	57.5°	101.8°
BR1	PD1	C1	C2	126.1°	97.6°
BR1	PD1	S1	C9	54.1°	5.0°
C1	PD1	S2	S1	1.9°	96.3°
C1	PD1	S1	C7	16.7°	26.2°
C1	PD1	S2	C12	113.3°	78.1°
C1	PD1	S2	C10	6.7°	25.7°
PD1	C1	C6	C2	176.5°	153.4°
PD1	C1	C2	C3	175.9°	176.0°
PD1	C1	C6	C10	12.0°	5.5°
PD1	C1	C6	C5	172.0°	176.3°
PD1	C1	C2	C7	8.6°	12.5°
C1	PD1	S1	C9	125.6°	130.0°
S2	PD1	S1	C7	14.8°	122.7°
PD1	S2	C12	C10	108.2°	95.0°
S2	PD1	C1	C6	11.2°	21.7°
S2	PD1	C1	C2	172.4°	138.8°
PD1	S2	C10	C6	3.2°	27.4°
S2	PD1	S1	C9	123.7°	133.5°
PD1	S2	C10	H110	116.8°	147.0°
PD1	S2	C10	H210	122.7°	93.8°
PD1	S2	C12	H112	39.6°	60.0°
PD1	S2	C12	H212	159.6°	180.0°
PD1	S2	C12	H312	80.3°	60.0°
C7	S1	PD1	C9	108.9°	103.8°
S1	C7	C2	C1	23.9°	11.5°
S1	C7	C2	C3	160.7°	158.4°
S1	C7	C2	H17	120.0°	120.5°
S1	C7	C2	H27	119.5°	120.5°
S1	C7	H17	H27	119.5°	119.1°
C7	S1	C9	H19	99.3°	46.8°
C7	S1	C9	H29	20.7°	166.8°
C7	S1	C9	H39	140.7°	73.1°
S1	PD1	S2	C12	115.2°	18.2°
S1	PD1	S2	C10	8.5°	122.0°
S1	PD1	C1	C6	169.2°	134.9°
S1	PD1	C1	C2	7.2°	25.7°
PD1	S1	C7	C2	25.1°	24.9°
PD1	S1	C7	H17	95.0°	95.6°
PD1	S1	C7	H27	144.6°	145.4°
PD1	S1	C9	H19	155.1°	48.2°
PD1	S1	C9	H29	84.9°	71.8°
PD1	S1	C9	H39	35.2°	168.1°
C12	S2	C10	C6	110.7°	76.4°
C12	S2	C10	H110	9.3°	43.2°
C12	S2	C10	H210	129.7°	162.4°
S2	C12	H112	H212	120.0°	120.0°
S2	C12	H112	H312	120.0°	120.0°
S2	C12	H212	H312	120.0°	120.0°
S2	C10	C6	C1	4.4°	18.2°
S2	C10	C6	H110	120.0°	119.9°
S2	C10	C6	H210	119.5°	120.7°
S2	C10	C6	C5	179.5°	159.7°
S2	C10	H110	H210	119.6°	119.2°
C10	S2	C12	H112	147.8°	154.9°
C10	S2	C12	H212	92.2°	85.0°
C10	S2	C12	H312	27.8°	35.0°
O3	P1	O1	O2	124.2°	120.0°
O3	P1	O1	C15	111.0°	120.0°
O3	P1	O1	C16	57.6°	152.9°
O3	P1	O2	C15	116.2°	120.0°
O3	P1	C15	C14	165.1°	174.8°
O3	P1	C15	H115	45.1°	54.8°
O3	P1	C15	H215	79.5°	65.2°
P1	O3	C161	C19	143.1°	90.7°
P1	O3	C161	C20	36.9°	89.0°
O1	P1	O2	C15	119.3°	120.0°
O1	P1	C15	C14	49.3°	65.2°
O1	P1	C15	H115	70.6°	174.8°
O1	P1	C15	H215	164.7°	54.8°
P1	O1	C16	C17	163.1°	175.5°
P1	O1	C16	H116	76.8°	64.5°
P1	O1	C16	H216	43.6°	55.5°
O1	P1	O3	C161	110.9°	62.9°
C16	O1	P1	O2	66.7°	32.8°
C16	O1	P1	C15	168.6°	87.1°
O1	C16	C17	H116	120.0°	120.0°
O1	C16	C17	H216	119.5°	120.0°
O1	C16	H116	H216	119.4°	120.1°
O1	C16	C17	H117	52.6°	180.0°
O1	C16	C17	H217	67.5°	60.0°
O1	C16	C17	H317	172.5°	60.0°
O2	P1	C15	C14	75.2°	54.8°
O2	P1	C15	H115	164.8°	65.2°
O2	P1	C15	H215	40.2°	174.8°
O2	P1	O3	C161	122.7°	57.1°
C6	C1	C2	C3	0.7°	30.6°
C1	C6	C5	C4	3.4°	8.5°
C1	C6	C5	H5	176.6°	171.5°
C1	C6	C10	C5	176.1°	177.8°
C6	C1	C2	C7	174.8°	140.9°
C1	C6	C10	H110	124.4°	138.0°
C1	C6	C10	H210	115.2°	102.5°
C1	C2	C3	C7	175.3°	171.0°
C1	C2	C3	C4	4.3°	9.1°
C1	C2	C3	H3	175.7°	170.9°
C2	C1	C6	C10	171.4°	148.0°
C2	C1	C6	C5	4.5°	30.2°
C1	C2	C7	H17	96.1°	109.1°
C1	C2	C7	H27	143.4°	131.9°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	5.6°	4.7°
C2	C3	C4	C13	172.1°	175.2°
C3	C2	C7	H17	79.4°	81.0°
C3	C2	C7	H27	41.1°	37.9°
C3	C4	C5	C13	177.7°	179.9°
C3	C4	C5	H5	178.3°	174.9°
C3	C4	C5	C6	1.8°	5.0°
C4	C3	C2	C7	179.6°	162.0°
C3	C4	C13	C14	99.1°	90.0°
C3	C4	C13	H113	140.9°	150.0°
C3	C4	C13	H213	19.7°	30.0°
H3	C3	C4	C5	174.4°	175.3°
H3	C3	C4	C13	7.9°	4.8°
H3	C3	C2	C7	0.4°	18.0°
C4	C5	H5	C6	180.0°	180.0°
C4	C5	C6	C10	172.5°	169.6°
C5	C4	C13	C14	78.6°	90.0°
C5	C4	C13	H113	41.4°	30.0°
C5	C4	C13	H213	162.5°	150.0°
C13	C4	C5	H5	4.0°	5.1°
C13	C4	C5	C6	176.0°	174.9°
C4	C13	C14	H113	120.0°	120.0°
C4	C13	C14	H213	118.8°	120.0°
C4	C13	H113	H213	118.9°	120.0°
C4	C13	C14	C15	166.8°	180.0°
C4	C13	C14	H114	46.8°	60.0°
C4	C13	C14	H214	73.0°	60.0°
H5	C5	C6	C10	7.5°	10.4°
C6	C10	H110	H210	119.5°	120.0°
C5	C6	C10	H110	59.5°	39.8°
C5	C6	C10	H210	61.0°	79.6°
C2	C7	H17	H27	119.5°	119.0°
C2	C7	S1	C9	134.6°	128.7°
H17	C7	S1	C9	14.6°	8.2°
H27	C7	S1	C9	105.9°	110.8°
S1	C9	H19	H29	120.0°	120.0°
S1	C9	H19	H39	120.0°	120.0°
S1	C9	H29	H39	120.0°	120.0°
H19	C9	H29	H39	120.0°	120.0°
H112	C12	H212	H312	120.0°	120.0°
C14	C13	H113	H213	118.9°	120.0°
C13	C14	C15	H114	120.0°	120.0°
C13	C14	C15	H214	120.2°	120.0°
C13	C14	H114	H214	120.2°	120.0°
C13	C14	C15	P1	172.0°	174.7°
C13	C14	C15	H115	52.1°	54.7°
C13	C14	C15	H215	72.6°	65.3°
H113	C13	C14	C15	73.2°	60.0°
H113	C13	C14	H114	166.8°	180.0°
H113	C13	C14	H214	47.0°	60.0°
H213	C13	C14	C15	48.0°	60.0°
H213	C13	C14	H114	72.0°	60.0°
H213	C13	C14	H214	168.2°	180.0°
C15	C14	H114	H214	120.2°	120.0°
C14	C15	P1	H115	120.0°	120.0°
C14	C15	P1	H215	115.4°	120.0°
C14	C15	H115	H215	116.0°	120.0°
H114	C14	C15	P1	67.9°	54.7°
H114	C14	C15	H115	172.1°	65.3°
H114	C14	C15	H215	47.4°	174.7°
H214	C14	C15	P1	51.8°	65.3°
H214	C14	C15	H115	68.2°	174.7°
H214	C14	C15	H215	167.2°	54.7°
P1	C15	H115	H215	116.0°	120.0°
C15	P1	O3	C161	0.4°	177.1°
C17	C16	H116	H216	119.5°	119.9°
C16	C17	H117	H217	120.0°	119.9°
C16	C17	H117	H317	120.0°	120.0°
C16	C17	H217	H317	120.0°	120.0°
H116	C16	C17	H117	172.6°	60.0°
H116	C16	C17	H217	52.5°	179.9°
H116	C16	C17	H317	67.5°	60.1°
H216	C16	C17	H117	66.9°	59.9°
H216	C16	C17	H217	173.1°	60.0°
H216	C16	C17	H317	53.0°	180.0°
H117	C17	H217	H317	119.9°	120.1°
O3	C161	C19	C20	180.0°	179.6°
O3	C161	C19	C18	180.0°	180.0°
O3	C161	C20	C21	180.0°	180.0°
O3	C161	C19	H25	0.0°	0.1°
O3	C161	C20	H26	0.0°	0.0°
C161	C19	C18	C171	0.0°	0.0°
C161	C19	C18	H25	180.0°	179.9°
C19	C161	C20	C21	0.0°	0.3°
C161	C19	C18	H24	180.0°	179.7°
C19	C161	C20	H26	180.0°	179.7°
C20	C161	C19	C18	0.0°	0.3°
C161	C20	C21	H26	180.0°	180.0°
C161	C20	C21	C171	0.0°	0.0°
C20	C161	C19	H25	180.0°	179.7°
C161	C20	C21	H271	180.0°	179.7°
C171	C18	C19	H24	180.0°	179.7°
C18	C171	C21	C20	0.0°	0.3°
C18	C171	C21	N1	180.0°	179.7°
C18	C171	N1	O4	180.0°	0.0°
C18	C171	N1	O5	0.0°	180.0°
C171	C18	C19	H25	180.0°	179.9°
C18	C171	C21	H271	180.0°	180.0°
C19	C18	C171	C21	0.0°	0.3°
C19	C18	C171	N1	180.0°	180.0°
C20	C21	C171	H271	180.0°	179.7°
C20	C21	C171	N1	180.0°	180.0°
C21	C171	N1	O4	0.0°	179.7°
C21	C171	N1	O5	180.0°	0.2°
C21	C171	C18	H24	180.0°	180.0°
C171	C21	C20	H26	180.0°	180.0°
C171	N1	O4	O5	180.0°	180.0°
N1	C171	C18	H24	0.0°	0.2°
N1	C171	C21	H271	0.0°	0.3°
H24	C18	C19	H25	0.0°	0.2°
H26	C20	C21	H271	0.0°	0.3°

Definition date:	2008-10-08
Last modified:	2021-03-13
Release status:	REL
Processing site:	PDBJ
Derived from:	3ESC