NCF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.82Å	1.79Å
S1	C6	sing	1.82Å	1.84Å
C2	C3	sing	1.53Å	1.50Å
C2	H2C1	sing	1.09Å	1.10Å
C2	H2C2	sing	1.09Å	1.10Å
C3	C4	sing	1.49Å	1.54Å
C3	H3C1	sing	1.09Å	1.10Å
C3	H3C2	sing	1.09Å	1.10Å
C4	C4'	sing	1.48Å	1.53Å
C4	N5	doub	1.25Å	1.39Å
C4'	O4A	sing	1.35Å	1.24Å
C4'	O4B	doub	1.21Å	1.22Å
O4A	H4A	sing	0.97Å	0.95Å
N5	C6	sing	1.46Å	1.46Å
C6	C7	sing	1.53Å	1.63Å
C6	H6	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.57Å
C7	N10	sing	1.46Å	1.50Å
C7	H7	sing	1.09Å	1.10Å
C8	O9	doub	1.21Å	1.25Å
N10	C11	sing	1.35Å	1.45Å
N10	H10	sing	0.97Å	1.00Å
C11	O12	doub	1.21Å	1.25Å
C11	C13	sing	1.51Å	1.53Å
C13	C14	sing	1.51Å	1.50Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	C15	doub	1.33Å	1.48Å	Aromatic
C14	S19	sing	1.76Å	1.67Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.33Å	1.37Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C17	S19	sing	1.76Å	1.72Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C8	OXY	sing	1.34Å	36.51Å
OXY	HXY	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C6	105.3°	101.1°
S1	C2	C3	119.5°	107.8°
S1	C2	H2C1	106.9°	109.8°
S1	C2	H2C2	106.9°	109.8°
S1	C6	N5	112.5°	109.3°
S1	C6	C7	113.1°	109.5°
S1	C6	H6	105.4°	109.5°
C3	C2	H2C1	106.9°	109.9°
C3	C2	H2C2	106.9°	109.8°
C2	C3	C4	118.1°	111.8°
C2	C3	H3C1	107.3°	109.0°
C2	C3	H3C2	107.3°	109.0°
H2C1	C2	H2C2	109.5°	109.8°
C4	C3	H3C1	107.3°	109.0°
C4	C3	H3C2	107.3°	109.0°
C3	C4	C4'	122.4°	114.8°
C3	C4	N5	123.7°	130.4°
H3C1	C3	H3C2	109.5°	109.0°
C4'	C4	N5	113.9°	114.8°
C4	C4'	O4A	123.0°	120.0°
C4	C4'	O4B	112.4°	120.0°
C4	N5	C6	130.2°	128.2°
O4A	C4'	O4B	124.6°	120.0°
C4'	O4A	H4A	109.5°	117.0°
N5	C6	C7	108.6°	109.5°
N5	C6	H6	109.6°	109.5°
C7	C6	H6	107.4°	109.5°
C6	C7	C8	106.2°	109.5°
C6	C7	N10	111.7°	109.5°
C6	C7	H7	110.2°	109.4°
C8	C7	N10	105.4°	109.5°
C8	C7	H7	111.1°	109.5°
C7	C8	O9	121.0°	120.0°
C7	C8	OXY	99.3°	120.0°
N10	C7	H7	112.1°	109.5°
C7	N10	C11	121.7°	120.0°
C7	N10	H10	119.1°	120.0°
O9	C8	OXY	57.4°	120.0°
C11	N10	H10	119.1°	120.0°
N10	C11	O12	124.6°	120.0°
N10	C11	C13	114.2°	120.0°
O12	C11	C13	121.2°	120.0°
C11	C13	C14	110.0°	109.5°
C11	C13	H131	109.3°	109.5°
C11	C13	H132	109.3°	109.5°
C14	C13	H131	109.4°	109.5°
C14	C13	H132	109.4°	109.4°
C13	C14	C15	128.1°	125.2°
C13	C14	S19	118.5°	125.2°
H131	C13	H132	109.5°	109.4°
C15	C14	S19	113.3°	109.6°
C14	C15	C16	105.8°	114.9°
C14	C15	H15	127.1°	122.6°
C14	S19	C17	93.3°	91.0°
C16	C15	H15	127.1°	122.5°
C15	C16	C17	118.0°	114.9°
C15	C16	H16	121.0°	122.5°
C17	C16	H16	121.0°	122.5°
C16	C17	S19	109.7°	109.6°
C16	C17	H17	125.1°	125.2°
S19	C17	H17	125.2°	125.2°
C8	OXY	HXY	90.0°	116.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	H2C1	121.4°	119.6°
S1	C2	C3	H2C2	121.4°	119.6°
S1	C2	H2C1	H2C2	115.5°	120.8°
S1	C2	C3	C4	20.9°	48.7°
S1	C2	C3	H3C1	100.3°	169.2°
S1	C2	C3	H3C2	142.1°	71.9°
C2	S1	C6	N5	32.6°	44.1°
C2	S1	C6	C7	90.9°	164.0°
C2	S1	C6	H6	152.0°	75.9°
C6	S1	C2	C3	35.4°	60.3°
C6	S1	C2	H2C1	156.8°	59.3°
C6	S1	C2	H2C2	86.1°	179.9°
S1	C6	N5	C4	19.1°	18.7°
S1	C6	N5	C7	126.0°	119.9°
S1	C6	N5	H6	116.9°	120.0°
S1	C6	C7	H6	115.9°	120.1°
S1	C6	C7	C8	157.7°	65.0°
S1	C6	C7	N10	43.3°	175.0°
S1	C6	C7	H7	82.0°	55.0°
C3	C2	H2C1	H2C2	115.5°	120.8°
C2	C3	C4	H3C1	121.2°	120.6°
C2	C3	C4	H3C2	121.2°	120.6°
C2	C3	H3C1	H3C2	116.1°	118.9°
C2	C3	C4	C4'	179.8°	161.4°
C2	C3	C4	N5	0.1°	18.7°
H2C1	C2	C3	C4	142.3°	70.9°
H2C1	C2	C3	H3C1	21.1°	49.6°
H2C1	C2	C3	H3C2	96.5°	168.5°
H2C2	C2	C3	C4	100.5°	168.3°
H2C2	C2	C3	H3C1	138.2°	71.2°
H2C2	C2	C3	H3C2	20.7°	47.7°
C4	C3	H3C1	H3C2	116.1°	118.9°
C3	C4	C4'	N5	179.9°	179.9°
C3	C4	C4'	O4A	0.1°	180.0°
C3	C4	C4'	O4B	179.9°	0.1°
C3	C4	N5	C6	0.1°	1.6°
H3C1	C3	C4	C4'	59.0°	40.8°
H3C1	C3	C4	N5	121.1°	139.3°
H3C2	C3	C4	C4'	58.5°	78.0°
H3C2	C3	C4	N5	121.4°	101.9°
C4	C4'	O4A	O4B	180.0°	179.9°
C4	C4'	O4A	H4A	180.0°	180.0°
C4'	C4	N5	C6	179.8°	178.5°
N5	C4	C4'	O4A	179.8°	0.1°
N5	C4	C4'	O4B	0.2°	180.0°
C4	N5	C6	C7	106.9°	138.6°
C4	N5	C6	H6	136.1°	101.3°
O4B	C4'	O4A	H4A	0.0°	0.0°
N5	C6	C7	H6	118.5°	120.1°
N5	C6	C7	C8	32.1°	175.2°
N5	C6	C7	N10	82.4°	55.2°
N5	C6	C7	H7	152.4°	64.8°
C6	C7	C8	N10	118.7°	120.0°
C6	C7	C8	H7	119.8°	120.0°
C6	C7	N10	H7	124.2°	120.0°
C6	C7	C8	O9	117.8°	120.0°
C6	C7	N10	C11	92.9°	155.0°
C6	C7	N10	H10	87.1°	25.0°
C6	C7	C8	OXY	175.2°	60.0°
H6	C6	C7	C8	86.4°	55.1°
H6	C6	C7	N10	159.2°	64.9°
H6	C6	C7	H7	33.9°	175.1°
C8	C7	N10	H7	120.9°	120.0°
C7	C8	O9	OXY	80.8°	180.0°
C8	C7	N10	C11	152.2°	85.0°
C8	C7	N10	H10	27.8°	95.0°
C7	C8	OXY	HXY	90.0°	180.0°
N10	C7	C8	O9	0.9°	0.0°
C7	N10	C11	H10	180.0°	180.0°
C7	N10	C11	O12	0.0°	0.0°
C7	N10	C11	C13	179.1°	180.0°
N10	C7	C8	OXY	56.5°	180.0°
H7	C7	C8	O9	122.5°	120.0°
H7	C7	N10	C11	31.3°	35.0°
H7	C7	N10	H10	148.7°	145.0°
H7	C7	C8	OXY	65.1°	60.0°
O9	C8	OXY	HXY	90.0°	0.0°
N10	C11	O12	C13	179.1°	180.0°
N10	C11	C13	C14	124.9°	180.0°
N10	C11	C13	H131	4.8°	60.0°
N10	C11	C13	H132	115.0°	60.0°
H10	N10	C11	O12	180.0°	180.0°
H10	N10	C11	C13	0.9°	0.0°
O12	C11	C13	C14	55.8°	0.0°
O12	C11	C13	H131	175.9°	120.0°
O12	C11	C13	H132	64.3°	120.0°
C11	C13	C14	H131	120.1°	120.0°
C11	C13	C14	H132	120.1°	120.0°
C11	C13	H131	H132	119.7°	120.0°
C11	C13	C14	C15	90.6°	90.0°
C11	C13	C14	S19	89.6°	90.3°
C14	C13	H131	H132	119.8°	120.0°
C13	C14	C15	S19	179.8°	179.8°
C13	C14	C15	C16	179.8°	180.0°
C13	C14	C15	H15	0.2°	0.0°
C13	C14	S19	C17	179.9°	180.0°
H131	C13	C14	C15	29.4°	30.0°
H131	C13	C14	S19	150.3°	149.7°
H132	C13	C14	C15	149.3°	150.0°
H132	C13	C14	S19	30.5°	29.7°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.0°	0.0°
C14	C15	C16	H16	179.9°	180.0°
C15	C14	S19	C17	0.1°	0.3°
S19	C14	C15	C16	0.1°	0.2°
S19	C14	C15	H15	180.0°	179.8°
C14	S19	C17	C16	0.1°	0.3°
C14	S19	C17	H17	179.9°	179.9°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	S19	0.1°	0.2°
C15	C16	C17	H17	179.9°	179.9°
H15	C15	C16	C17	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.0°
C16	C17	S19	H17	180.0°	179.9°
H16	C16	C17	S19	179.8°	179.8°
H16	C16	C17	H17	0.1°	0.1°

Definition date:	2004-10-01
Last modified:	2021-09-06
Release status:	REL
Processing site:	EBI
Derived from:	1W8Y