CFX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C4	O5	doub	1.21Å	1.22Å
C4	N1	sing	1.35Å	2.96Å
C4	C3	sing	1.56Å	1.52Å
N1	C2	sing	1.45Å	1.43Å
N1	C11	sing	1.36Å	1.41Å
C2	S8	sing	1.81Å	1.76Å
C2	C3	sing	1.54Å	1.55Å
C2	HC2	sing	1.10Å	1.10Å
S8	C9	sing	1.83Å	1.74Å
C9	C10	sing	1.53Å	1.45Å
C9	HC91	sing	1.10Å	1.10Å
C9	HC92	sing	1.10Å	1.10Å
C10	C11	doub	1.35Å	1.35Å
C10	C15	sing	1.51Å	1.49Å
C11	C12	sing	1.47Å	1.55Å
C15	O30	sing	1.41Å	32.53Å
C15	H151	sing	1.09Å	1.10Å
C15	H152	sing	1.09Å	1.10Å
C12	O13	doub	1.21Å	1.26Å
C12	O14	sing	1.35Å	1.26Å
O14	HXT	sing	0.98Å	0.95Å
C3	O16	sing	1.44Å	1.41Å
C3	N18	sing	1.47Å	1.47Å
O16	C17	sing	1.41Å	1.42Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C17	H173	sing	1.09Å	1.10Å
N18	C19	sing	1.37Å	1.38Å
N18	H18	sing	1.00Å	1.00Å
C19	O21	doub	1.23Å	1.23Å
C19	C20	sing	1.52Å	1.54Å
C20	C23	sing	1.51Å	1.47Å
C20	H201	sing	1.10Å	1.10Å
C20	H202	sing	1.10Å	1.10Å
C23	S24	sing	1.70Å	1.68Å	Aromatic
C23	C27	doub	1.36Å	1.38Å	Aromatic
S24	C25	sing	1.71Å	1.67Å	Aromatic
C25	C26	doub	1.38Å	1.38Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
C26	C27	sing	1.43Å	1.43Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
O30	C31	sing	1.37Å	0.00Å
C31	O32	doub	1.23Å	0.00Å
C31	N33	sing	1.37Å	0.00Å
N33	H331	sing	1.01Å	0.00Å
N33	H332	sing	1.01Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O5	C4	N1	107.0°	134.2°
O5	C4	C3	127.0°	136.1°
N1	C4	C3	57.3°	89.6°
C4	N1	C2	57.0°	97.1°
C4	N1	C11	116.0°	139.1°
C4	C3	C2	108.9°	85.4°
C4	C3	O16	103.2°	112.0°
C4	C3	N18	110.1°	112.1°
C2	N1	C11	121.9°	123.8°
N1	C2	S8	107.9°	108.6°
N1	C2	C3	113.7°	86.5°
N1	C2	HC2	110.4°	112.7°
N1	C11	C10	125.9°	121.5°
N1	C11	C12	115.0°	117.0°
S8	C2	C3	116.4°	116.4°
S8	C2	HC2	107.4°	114.3°
C2	S8	C9	111.7°	93.4°
C3	C2	HC2	100.7°	114.9°
C2	C3	O16	110.1°	118.3°
C2	C3	N18	113.1°	112.3°
S8	C9	C10	105.3°	114.5°
S8	C9	HC91	110.9°	106.2°
S8	C9	HC92	111.8°	109.0°
C10	C9	HC91	110.9°	109.6°
C10	C9	HC92	111.8°	109.5°
C9	C10	C11	124.1°	123.3°
C9	C10	C15	113.8°	112.0°
HC91	C9	HC92	106.3°	107.9°
C11	C10	C15	122.1°	124.7°
C10	C11	C12	119.1°	121.4°
C10	C15	O30	30.3°	109.4°
C10	C15	H151	151.5°	109.6°
C10	C15	H152	153.5°	108.9°
C11	C12	O13	119.2°	124.2°
C11	C12	O14	115.3°	109.4°
O30	C15	H151	151.5°	109.8°
O30	C15	H152	153.5°	109.3°
C15	O30	C31	90.0°	116.5°
H151	C15	H152	46.4°	109.9°
O13	C12	O14	125.4°	126.4°
C12	O14	HXT	109.5°	111.8°
O16	C3	N18	110.9°	113.6°
C3	O16	C17	116.9°	110.8°
C3	N18	C19	123.5°	121.7°
C3	N18	H18	118.2°	119.1°
O16	C17	H171	109.5°	109.6°
O16	C17	H172	109.5°	109.5°
O16	C17	H173	109.4°	109.0°
H171	C17	H172	109.5°	110.0°
H171	C17	H173	109.5°	109.3°
H172	C17	H173	109.5°	109.3°
C19	N18	H18	118.2°	119.2°
N18	C19	O21	121.4°	125.9°
N18	C19	C20	117.8°	110.6°
O21	C19	C20	120.8°	123.5°
C19	C20	C23	115.1°	113.4°
C19	C20	H201	107.7°	108.8°
C19	C20	H202	106.4°	108.6°
C23	C20	H201	107.6°	109.5°
C23	C20	H202	106.4°	109.8°
C20	C23	S24	121.3°	118.7°
C20	C23	C27	127.9°	127.6°
H201	C20	H202	114.0°	106.5°
S24	C23	C27	110.8°	113.7°
C23	S24	C25	94.3°	91.0°
C23	C27	C26	111.8°	111.2°
C23	C27	H27	124.1°	124.5°
S24	C25	C26	111.3°	112.1°
S24	C25	H25	124.4°	120.4°
C26	C25	H25	124.3°	127.6°
C25	C26	C27	111.7°	112.0°
C25	C26	H26	124.1°	123.4°
C27	C26	H26	124.2°	124.5°
C26	C27	H27	124.1°	124.3°
O30	C31	O32	90.0°	124.5°
O30	C31	N33	90.0°	111.2°
O32	C31	N33	90.0°	124.3°
C31	N33	H331	90.0°	119.4°
C31	N33	H332	90.0°	121.4°
H331	N33	H332	90.0°	119.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O5	C4	N1	C3	123.5°	176.1°
O5	C4	N1	C2	89.4°	174.5°
O5	C4	N1	C11	23.2°	5.8°
O5	C4	C3	C2	59.8°	175.2°
O5	C4	C3	O16	176.8°	56.6°
O5	C4	C3	N18	64.7°	72.5°
C4	N1	C2	C11	102.2°	179.8°
C4	N1	C2	S8	100.3°	126.3°
N1	C4	C3	C2	27.4°	8.8°
C4	N1	C2	HC2	142.6°	106.1°
C4	N1	C11	C10	99.0°	165.0°
C4	N1	C11	C12	79.0°	12.2°
N1	C4	C3	O16	89.6°	127.5°
N1	C4	C3	N18	151.9°	103.4°
C3	C4	N1	C11	146.7°	170.2°
C4	C3	C2	S8	65.4°	117.3°
C4	C3	C2	O16	112.5°	112.5°
C4	C3	C2	N18	122.7°	112.0°
C4	C3	C2	HC2	179.0°	105.2°
C4	C3	O16	N18	117.9°	128.3°
C4	C3	O16	C17	173.3°	180.0°
C4	C3	N18	C19	25.1°	60.1°
C4	C3	N18	H18	155.0°	120.0°
N1	C2	S8	C3	129.1°	95.5°
N1	C2	S8	HC2	119.0°	126.8°
N1	C2	C3	HC2	118.1°	113.5°
N1	C2	S8	C9	39.2°	61.1°
C2	N1	C11	C10	33.2°	14.6°
C2	N1	C11	C12	144.8°	168.2°
N1	C2	C3	O16	51.6°	120.7°
N1	C2	C3	N18	176.3°	103.8°
C11	N1	C2	S8	1.9°	53.5°
C11	N1	C2	C3	132.5°	170.2°
C11	N1	C2	HC2	115.2°	74.2°
N1	C11	C10	C9	22.4°	4.6°
N1	C11	C10	C12	177.9°	177.1°
N1	C11	C10	C15	158.9°	176.2°
N1	C11	C12	O13	70.0°	87.2°
N1	C11	C12	O14	113.6°	92.8°
S8	C2	C3	HC2	115.6°	137.5°
C2	S8	C9	C10	47.0°	46.8°
C2	S8	C9	HC91	73.1°	167.9°
C2	S8	C9	HC92	168.5°	76.1°
S8	C2	C3	O16	177.9°	130.2°
S8	C2	C3	N18	57.4°	5.3°
C3	C2	S8	C9	168.3°	156.5°
C2	C3	O16	N18	126.0°	134.9°
C2	C3	O16	C17	57.2°	83.3°
C2	C3	N18	C19	147.1°	154.3°
C2	C3	N18	H18	32.9°	25.9°
HC2	C2	S8	C9	79.9°	65.7°
HC2	C2	C3	O16	66.5°	7.3°
HC2	C2	C3	N18	58.3°	142.8°
S8	C9	C10	HC91	120.0°	119.2°
S8	C9	C10	HC92	121.6°	122.7°
S8	C9	HC91	HC92	121.7°	116.7°
S8	C9	C10	C11	19.0°	19.1°
S8	C9	C10	C15	159.7°	160.2°
C10	C9	HC91	HC92	121.7°	119.1°
C9	C10	C11	C15	178.6°	179.2°
C9	C10	C11	C12	155.4°	172.5°
C9	C10	C15	O30	148.9°	60.3°
C9	C10	C15	H151	29.0°	179.3°
C9	C10	C15	H152	88.2°	59.0°
HC91	C9	C10	C11	101.0°	138.3°
HC91	C9	C10	C15	80.3°	41.0°
HC92	C9	C10	C11	140.6°	103.6°
HC92	C9	C10	C15	38.2°	77.1°
C11	C10	C15	O30	32.3°	120.4°
C11	C10	C15	H151	152.3°	0.0°
C11	C10	C15	H152	90.5°	120.2°
C10	C11	C12	O13	111.9°	90.1°
C10	C11	C12	O14	64.5°	90.0°
C15	C10	C11	C12	23.2°	6.7°
C10	C15	O30	H151	120.0°	120.2°
C10	C15	O30	H152	122.9°	119.2°
C10	C15	H151	H152	146.8°	119.7°
C10	C15	O30	C31	90.0°	180.0°
C11	C12	O13	O14	176.0°	180.0°
C11	C12	O14	HXT	176.1°	179.9°
O30	C15	H151	H152	146.7°	120.2°
C15	O30	C31	O32	90.0°	0.0°
C15	O30	C31	N33	90.0°	180.0°
H151	C15	O30	C31	90.0°	59.7°
H152	C15	O30	C31	90.0°	60.8°
O13	C12	O14	HXT	0.0°	0.1°
C3	O16	C17	H171	78.4°	121.6°
C3	O16	C17	H172	41.7°	117.6°
C3	O16	C17	H173	161.7°	2.0°
O16	C3	N18	C19	88.6°	68.1°
O16	C3	N18	H18	91.4°	111.7°
N18	C3	O16	C17	68.8°	51.7°
C3	N18	C19	H18	180.0°	179.9°
C3	N18	C19	O21	13.7°	0.1°
C3	N18	C19	C20	167.2°	179.8°
O16	C17	H171	H172	120.0°	120.5°
O16	C17	H171	H173	119.9°	119.4°
O16	C17	H172	H173	120.0°	119.4°
H171	C17	H172	H173	120.0°	120.1°
N18	C19	O21	C20	179.2°	179.6°
N18	C19	C20	C23	7.0°	117.8°
N18	C19	C20	H201	113.0°	120.1°
N18	C19	C20	H202	124.5°	4.5°
H18	N18	C19	O21	166.3°	180.0°
H18	N18	C19	C20	12.9°	0.3°
O21	C19	C20	C23	173.8°	61.9°
O21	C19	C20	H201	66.2°	60.2°
O21	C19	C20	H202	56.3°	175.8°
C19	C20	C23	H201	120.0°	121.7°
C19	C20	C23	H202	117.5°	121.7°
C19	C20	H201	H202	117.7°	116.9°
C19	C20	C23	S24	112.5°	58.3°
C19	C20	C23	C27	70.6°	121.7°
C23	C20	H201	H202	117.7°	118.7°
C20	C23	S24	C27	177.4°	180.0°
C20	C23	S24	C25	176.9°	180.0°
C20	C23	C27	C26	176.7°	180.0°
C20	C23	C27	H27	3.3°	0.1°
H201	C20	C23	S24	7.5°	180.0°
H201	C20	C23	C27	169.4°	0.0°
H202	C20	C23	S24	130.0°	63.3°
H202	C20	C23	C27	46.9°	116.6°
C23	S24	C25	C26	0.4°	0.0°
C23	S24	C25	H25	179.7°	179.9°
S24	C23	C27	C26	0.5°	0.0°
S24	C23	C27	H27	179.5°	179.9°
C27	C23	S24	C25	0.5°	0.0°
C23	C27	C26	C25	0.3°	0.0°
C23	C27	C26	H27	180.0°	179.8°
C23	C27	C26	H26	179.7°	180.0°
S24	C25	C26	H25	180.0°	179.9°
S24	C25	C26	C27	0.1°	0.0°
S24	C25	C26	H26	179.9°	180.0°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	H27	179.7°	179.9°
H25	C25	C26	C27	179.9°	179.9°
H25	C25	C26	H26	0.1°	0.1°
H26	C26	C27	H27	0.3°	0.2°
O30	C31	O32	N33	90.0°	180.0°
O30	C31	N33	H331	90.0°	0.0°
O30	C31	N33	H332	90.0°	180.0°
O32	C31	N33	H331	90.0°	180.0°
O32	C31	N33	H332	90.0°	0.0°
C31	N33	H331	H332	90.0°	180.0°

Definition date:	2001-02-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ