NIF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	doub	1.29Å	1.33Å
C1	S1	sing	1.77Å	1.86Å
C1	C6	sing	1.51Å	1.53Å
N1	N2	sing	1.39Å	1.43Å
O1	C5	doub	1.22Å	1.19Å
S1	C2	sing	1.77Å	1.73Å
C2	N2	sing	1.36Å	1.36Å
C2	N3	doub	1.32Å	1.31Å
N2	C5	sing	1.36Å	1.37Å
C3	N3	sing	1.33Å	1.51Å
C3	C4	doub	1.39Å	1.34Å
C3	N5	sing	1.38Å	1.45Å
C4	C5	sing	1.39Å	1.46Å
N4	C9	sing	1.47Å	1.50Å
N4	C10	sing	1.47Å	1.48Å
N5	C8	sing	1.47Å	1.44Å
N5	C11	sing	1.47Å	1.41Å
C6	C7	sing	1.53Å	1.53Å
C8	C9	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.54Å
C4	H4	sing	1.08Å	1.08Å
N4	HN4	sing	1.01Å	1.00Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C7	H7B	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C8	H8A	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	S1	110.7°	105.9°
N1	C1	C6	125.8°	127.0°
C1	N1	N2	112.7°	119.5°
S1	C1	C6	123.5°	127.1°
C1	S1	C2	89.0°	94.3°
C1	C6	C7	110.2°	109.5°
C1	C6	H6	109.2°	109.5°
C1	C6	H6A	109.2°	109.5°
N1	N2	C2	115.0°	114.8°
N1	N2	C5	122.6°	127.3°
O1	C5	N2	120.4°	120.1°
O1	C5	C4	120.9°	120.1°
S1	C2	N2	112.6°	105.5°
S1	C2	N3	126.7°	131.7°
N2	C2	N3	120.7°	122.9°
C2	N2	C5	122.4°	117.9°
C2	N3	C3	120.6°	121.3°
N2	C5	C4	118.7°	119.9°
N3	C3	C4	118.1°	118.9°
N3	C3	N5	115.4°	120.5°
C4	C3	N5	126.4°	120.6°
C3	C4	C5	119.5°	119.3°
C3	C4	H4	120.3°	120.4°
C3	N5	C8	117.8°	120.9°
C3	N5	C11	122.2°	120.9°
C5	C4	H4	120.2°	120.4°
C9	N4	C10	104.9°	111.3°
N4	C9	C8	110.0°	109.3°
C9	N4	HN4	111.0°	111.0°
N4	C9	H9	109.3°	109.5°
N4	C9	H9A	109.3°	109.5°
N4	C10	C11	111.6°	109.3°
C10	N4	HN4	111.0°	111.0°
N4	C10	H10	108.8°	109.5°
N4	C10	H10A	108.8°	109.5°
C8	N5	C11	119.9°	118.2°
N5	C8	C9	110.8°	108.5°
N5	C8	H8	109.0°	109.6°
N5	C8	H8A	109.0°	109.6°
N5	C11	C10	114.2°	108.5°
N5	C11	H11	107.9°	109.7°
N5	C11	H11A	107.9°	109.7°
C7	C6	H6	109.2°	109.5°
C7	C6	H6A	109.2°	109.5°
C6	C7	H7	109.5°	109.5°
C6	C7	H7A	109.5°	109.5°
C6	C7	H7B	109.5°	109.5°
C9	C8	H8	109.0°	109.6°
C9	C8	H8A	109.0°	109.6°
C8	C9	H9	109.3°	109.5°
C8	C9	H9A	109.3°	109.5°
C11	C10	H10	108.8°	109.5°
C11	C10	H10A	108.8°	109.5°
C10	C11	H11	107.9°	109.6°
C10	C11	H11A	107.9°	109.6°
H6	C6	H6A	109.7°	109.5°
H7	C7	H7A	109.5°	109.4°
H7	C7	H7B	109.5°	109.4°
H7A	C7	H7B	109.5°	109.5°
H8	C8	H8A	109.9°	109.7°
H9	C9	H9A	109.7°	109.5°
H10	C10	H10A	110.2°	109.6°
H11	C11	H11A	111.0°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	S1	C6	179.9°	179.7°
N1	C1	S1	C2	0.2°	0.0°
C1	N1	N2	C2	0.7°	0.1°
C1	N1	N2	C5	179.5°	180.0°
N1	C1	C6	C7	176.2°	0.0°
N1	C1	C6	H6	63.7°	120.0°
N1	C1	C6	H6A	56.2°	120.0°
S1	C1	N1	N2	0.2°	0.0°
C1	S1	C2	N2	0.6°	0.0°
C1	S1	C2	N3	179.8°	179.9°
S1	C1	C6	C7	3.7°	179.7°
S1	C1	C6	H6	116.4°	60.3°
S1	C1	C6	H6A	123.7°	59.7°
C6	C1	N1	N2	179.9°	179.8°
C6	C1	S1	C2	179.7°	179.7°
C1	C6	C7	H6	120.0°	120.0°
C1	C6	C7	H6A	120.0°	120.0°
C1	C6	H6	H6A	119.7°	120.0°
C1	C6	C7	H7	180.0°	60.0°
C1	C6	C7	H7A	60.0°	60.0°
C1	C6	C7	H7B	60.0°	179.9°
N1	N2	C5	O1	0.4°	0.0°
N1	N2	C2	S1	0.9°	0.0°
N1	N2	C2	C5	178.8°	179.9°
N1	N2	C2	N3	179.5°	180.0°
N1	N2	C5	C4	179.5°	180.0°
O1	C5	N2	C2	179.1°	180.0°
O1	C5	N2	C4	179.9°	180.0°
O1	C5	C4	C3	179.3°	179.9°
O1	C5	C4	H4	0.7°	0.1°
S1	C2	N2	N3	179.6°	179.9°
S1	C2	N2	C5	179.7°	180.0°
S1	C2	N3	C3	179.9°	180.0°
N2	C2	N3	C3	0.4°	0.1°
C2	N2	C5	C4	0.8°	0.0°
N3	C2	N2	C5	0.7°	0.1°
C2	N3	C3	C4	0.2°	0.0°
C2	N3	C3	N5	179.2°	180.0°
N2	C5	C4	C3	0.5°	0.1°
N2	C5	C4	H4	179.5°	180.0°
N3	C3	C4	N5	179.0°	179.9°
N3	C3	C4	C5	0.2°	0.1°
N3	C3	N5	C8	0.7°	148.8°
N3	C3	N5	C11	177.0°	31.2°
N3	C3	C4	H4	179.8°	180.0°
C3	C4	C5	H4	180.0°	179.9°
C4	C3	N5	C8	178.3°	31.2°
C4	C3	N5	C11	2.0°	148.9°
N5	C3	C4	C5	179.2°	180.0°
C3	N5	C8	C11	176.4°	180.0°
C3	N5	C8	C9	143.9°	128.8°
C3	N5	C11	C10	148.8°	128.8°
N5	C3	C4	H4	0.8°	0.1°
C3	N5	C8	H8	96.1°	111.5°
C3	N5	C8	H8A	23.9°	9.1°
C3	N5	C11	H11	28.9°	9.1°
C3	N5	C11	H11A	91.2°	111.5°
C9	N4	C10	HN4	120.0°	124.1°
N4	C9	C8	N5	55.9°	53.9°
N4	C9	C8	H9	120.0°	120.0°
N4	C9	C8	H9A	120.0°	119.9°
C9	N4	C10	C11	61.3°	63.1°
N4	C9	C8	H8	64.1°	65.9°
N4	C9	C8	H8A	175.9°	173.6°
N4	C9	H9	H9A	119.8°	120.1°
C9	N4	C10	H10	178.7°	177.0°
C9	N4	C10	H10A	58.7°	56.9°
N4	C10	C11	N5	46.0°	53.8°
C10	N4	C9	C8	67.2°	63.1°
N4	C10	C11	H10	120.0°	119.9°
N4	C10	C11	H10A	120.0°	119.9°
C10	N4	C9	H9	52.9°	56.8°
C10	N4	C9	H9A	172.9°	177.0°
N4	C10	H10	H10A	119.1°	120.1°
N4	C10	C11	H11	165.9°	173.6°
N4	C10	C11	H11A	74.0°	65.9°
N5	C8	C9	H8	120.0°	119.7°
N5	C8	C9	H8A	120.0°	119.7°
C8	N5	C11	C10	34.9°	51.2°
N5	C8	H8	H8A	119.5°	120.5°
N5	C8	C9	H9	64.0°	66.1°
N5	C8	C9	H9A	175.9°	173.8°
C8	N5	C11	H11	154.9°	170.9°
C8	N5	C11	H11A	85.0°	68.5°
C11	N5	C8	C9	39.7°	51.2°
N5	C11	C10	H11	120.0°	119.8°
N5	C11	C10	H11A	120.0°	119.8°
C11	N5	C8	H8	80.3°	68.5°
C11	N5	C8	H8A	159.7°	170.9°
N5	C11	C10	H10	165.9°	173.8°
N5	C11	C10	H10A	74.0°	66.1°
N5	C11	H11	H11A	118.1°	120.5°
C7	C6	H6	H6A	119.7°	120.0°
C6	C7	H7	H7A	120.0°	120.0°
C6	C7	H7	H7B	120.0°	120.0°
C6	C7	H7A	H7B	120.0°	120.1°
C8	C9	N4	HN4	52.9°	61.0°
C9	C8	H8	H8A	119.4°	120.4°
C8	C9	H9	H9A	119.8°	120.0°
C11	C10	N4	HN4	58.7°	61.0°
C11	C10	H10	H10A	119.2°	120.1°
C10	C11	H11	H11A	118.1°	120.4°
HN4	N4	C9	H9	172.9°	179.1°
HN4	N4	C9	H9A	67.1°	58.9°
HN4	N4	C10	H10	61.2°	58.9°
HN4	N4	C10	H10A	178.8°	179.0°
H6	C6	C7	H7	60.0°	180.0°
H6	C6	C7	H7A	180.0°	60.0°
H6	C6	C7	H7B	60.0°	60.1°
H6A	C6	C7	H7	60.0°	60.0°
H6A	C6	C7	H7A	60.0°	180.0°
H6A	C6	C7	H7B	180.0°	60.0°
H7	C7	H7A	H7B	120.0°	119.9°
H8	C8	C9	H9	175.9°	174.1°
H8	C8	C9	H9A	55.9°	54.0°
H8A	C8	C9	H9	55.9°	53.6°
H8A	C8	C9	H9A	64.1°	66.5°
H10	C10	C11	H11	74.1°	66.5°
H10	C10	C11	H11A	46.0°	54.0°
H10A	C10	C11	H11	45.9°	53.7°
H10A	C10	C11	H11A	166.0°	174.1°

Definition date:	2010-06-17
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3NIF