402

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
FE1	S1	sing	0.00Å	2.29Å
FE1	S2	sing	0.00Å	2.33Å
FE1	C3	sing	0.00Å	1.77Å
FE1	C4	sing	0.00Å	1.82Å
FE1	C5	sing	0.00Å	1.84Å
FE2	S1	sing	0.00Å	2.28Å
FE2	S2	sing	0.00Å	2.33Å
FE2	C5	sing	0.00Å	1.91Å
FE2	C6	sing	0.00Å	1.88Å
FE2	C7	sing	0.00Å	1.77Å
S1	C1	sing	0.00Å	1.88Å
S2	C2	sing	0.00Å	1.90Å
O3	C3	trip	0.00Å	1.20Å
N4	C4	trip	0.00Å	1.21Å
O5	C5	doub	0.00Å	1.20Å
N6	C6	trip	0.00Å	1.15Å
O7	C7	trip	0.00Å	1.16Å
C2	N1	sing	0.00Å	1.47Å
N1	C1	sing	0.00Å	1.47Å
C2	H7	sing	0.00Å	1.10Å
C2	H8	sing	0.00Å	1.10Å
N1	H9	sing	0.00Å	1.00Å
C1	H11	sing	0.00Å	1.10Å
C1	H12	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	FE1	S2	85.1°	90.0°
S1	FE1	C3	172.1°	90.0°
S1	FE1	C4	87.0°	90.0°
S1	FE1	C5	90.4°	90.0°
FE1	S1	FE2	67.7°	90.0°
FE1	S1	C1	112.4°	90.0°
S2	FE1	C3	93.7°	90.0°
S2	FE1	C4	166.5°	90.0°
S2	FE1	C5	89.7°	90.0°
FE1	S2	FE2	66.2°	90.0°
FE1	S2	C2	110.3°	90.0°
C3	FE1	C4	92.6°	90.0°
C3	FE1	C5	81.8°	90.0°
FE1	C3	O3	167.9°	90.0°
C4	FE1	C5	79.4°	90.0°
FE1	C4	N4	175.4°	90.0°
FE1	C5	FE2	85.3°	90.0°
FE1	C5	O5	154.6°	90.0°
S1	FE2	S2	85.2°	90.0°
S1	FE2	C5	88.7°	90.0°
S1	FE2	C6	173.2°	90.0°
S1	FE2	C7	93.5°	90.0°
FE2	S1	C1	112.2°	90.0°
S2	FE2	C5	87.9°	90.0°
S2	FE2	C6	88.7°	90.0°
S2	FE2	C7	176.5°	90.0°
FE2	S2	C2	111.2°	90.0°
C5	FE2	C6	93.9°	90.0°
C5	FE2	C7	95.4°	90.0°
FE2	C5	O5	120.0°	90.0°
C6	FE2	C7	92.5°	90.0°
FE2	C6	N6	172.4°	90.0°
FE2	C7	O7	174.7°	90.0°
S1	C1	N1	110.8°	90.0°
S1	C1	H11	109.1°	90.0°
S1	C1	H12	109.1°	90.0°
S2	C2	N1	110.4°	90.0°
S2	C2	H7	109.2°	90.0°
S2	C2	H8	109.2°	90.0°
C2	N1	C1	115.2°	90.0°
N1	C2	H7	109.2°	90.0°
N1	C2	H8	109.3°	90.0°
C2	N1	H9	108.0°	90.0°
C1	N1	H9	108.0°	90.0°
N1	C1	H11	109.1°	90.0°
N1	C1	H12	109.1°	90.0°
H7	C2	H8	109.5°	90.0°
H11	C1	H12	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	FE1	S2	C3	172.2°	90.0°
S1	FE1	S2	C4	54.5°	90.0°
S1	FE1	S2	C5	90.4°	90.0°
S1	FE1	C3	C4	87.3°	90.0°
S1	FE1	C3	C5	8.5°	90.0°
S1	FE1	C4	C5	90.9°	90.0°
FE1	S1	FE2	C1	106.1°	90.0°
S1	FE1	S2	FE2	52.2°	90.0°
S1	FE1	C5	FE2	41.4°	90.0°
FE1	S1	FE2	C6	78.0°	90.0°
FE1	S1	FE2	C7	130.3°	90.0°
S1	FE1	S2	C2	52.8°	90.0°
S1	FE1	C3	O3	111.8°	90.0°
S1	FE1	C4	N4	90.0°	90.0°
S1	FE1	C5	O5	144.1°	90.0°
FE1	S1	C1	N1	67.8°	90.0°
FE1	S1	C1	H11	52.4°	90.0°
FE1	S1	C1	H12	172.0°	90.0°
S2	FE1	C3	C4	168.0°	90.0°
S2	FE1	C3	C5	89.2°	90.0°
S2	FE1	C4	C5	36.6°	90.0°
FE1	S2	FE2	C2	103.7°	90.0°
S2	FE1	C5	FE2	43.7°	90.0°
FE1	S2	FE2	C6	130.5°	90.0°
FE1	S2	FE2	C7	119.8°	90.0°
S2	FE1	S1	C1	52.9°	90.0°
S2	FE1	C3	O3	31.1°	90.0°
S2	FE1	C4	N4	144.4°	90.0°
S2	FE1	C5	O5	130.9°	90.0°
FE1	S2	C2	N1	68.7°	90.0°
FE1	S2	C2	H7	171.2°	90.0°
FE1	S2	C2	H8	51.5°	90.0°
C3	FE1	C4	C5	81.2°	90.0°
C3	FE1	S1	FE2	28.3°	90.0°
C3	FE1	S2	FE2	120.0°	90.0°
C3	FE1	C5	FE2	137.5°	90.0°
C3	FE1	S1	C1	134.2°	90.0°
C3	FE1	S2	C2	135.0°	90.0°
C3	FE1	C4	N4	97.9°	90.0°
C3	FE1	C5	O5	37.1°	90.0°
C4	FE1	S1	FE2	116.0°	90.0°
C4	FE1	S2	FE2	2.3°	90.0°
C4	FE1	C5	FE2	128.3°	90.0°
C4	FE1	S1	C1	138.1°	90.0°
C4	FE1	S2	C2	107.3°	90.0°
C4	FE1	C3	O3	160.9°	90.0°
C4	FE1	C5	O5	57.1°	90.0°
FE1	C5	FE2	O5	177.3°	90.0°
FE1	C5	FE2	C6	132.3°	90.0°
FE1	C5	FE2	C7	134.9°	90.0°
C5	FE1	S1	C1	142.5°	90.0°
C5	FE1	S2	C2	143.2°	90.0°
C5	FE1	C3	O3	120.3°	90.0°
C5	FE1	C4	N4	179.0°	90.0°
S1	FE2	S2	C5	88.9°	90.0°
S1	FE2	S2	C6	177.1°	90.0°
S1	FE2	S2	C7	67.4°	90.0°
S1	FE2	C5	C6	173.8°	90.0°
S1	FE2	C5	C7	93.4°	90.0°
S1	FE2	C6	C7	151.7°	90.0°
S1	FE2	S2	C2	51.3°	90.0°
S1	FE2	C5	O5	141.2°	90.0°
S1	FE2	C6	N6	41.8°	90.0°
S1	FE2	C7	O7	25.4°	90.0°
FE2	S1	C1	N1	6.2°	90.0°
FE2	S1	C1	H11	126.4°	90.0°
FE2	S1	C1	H12	114.0°	90.0°
S2	FE2	C5	C6	88.6°	90.0°
S2	FE2	C5	C7	178.6°	90.0°
S2	FE2	C6	C7	176.7°	90.0°
S2	FE2	S1	C1	53.2°	90.0°
S2	FE2	C5	O5	133.6°	90.0°
S2	FE2	C6	N6	16.9°	90.0°
S2	FE2	C7	O7	92.6°	90.0°
FE2	S2	C2	N1	2.8°	90.0°
FE2	S2	C2	H7	117.3°	90.0°
FE2	S2	C2	H8	122.9°	90.0°
C5	FE2	C6	C7	95.5°	90.0°
C5	FE2	S1	C1	141.2°	90.0°
C5	FE2	S2	C2	140.1°	90.0°
C5	FE2	C6	N6	70.9°	90.0°
C5	FE2	C7	O7	63.6°	90.0°
C6	FE2	S1	C1	28.1°	90.0°
C6	FE2	S2	C2	125.9°	90.0°
C6	FE2	C5	O5	45.1°	90.0°
C6	FE2	C7	O7	157.8°	90.0°
C7	FE2	S1	C1	123.6°	90.0°
C7	FE2	S2	C2	16.1°	90.0°
C7	FE2	C5	O5	47.8°	90.0°
C7	FE2	C6	N6	166.5°	90.0°
S1	C1	N1	C2	74.5°	90.0°
S1	C1	N1	H11	120.2°	90.0°
S1	C1	N1	H12	120.2°	90.0°
S1	C1	N1	H9	46.3°	90.0°
S1	C1	H11	H12	119.4°	90.0°
S2	C2	N1	H7	120.1°	90.0°
S2	C2	N1	H8	120.1°	90.0°
S2	C2	N1	C1	75.7°	90.0°
S2	C2	H7	H8	119.6°	90.0°
S2	C2	N1	H9	45.1°	90.0°
C2	N1	C1	H9	120.9°	90.0°
N1	C2	H7	H8	119.6°	90.0°
C2	N1	C1	H11	45.7°	90.0°
C2	N1	C1	H12	165.3°	90.0°
C1	N1	C2	H7	164.1°	90.0°
C1	N1	C2	H8	44.4°	90.0°
N1	C1	H11	H12	119.4°	90.0°
H7	C2	N1	H9	75.0°	90.0°
H8	C2	N1	H9	165.2°	90.0°
H9	N1	C1	H11	166.5°	90.0°
H9	N1	C1	H12	73.8°	90.0°

Release date:	2015-11-11
Definition date:	2014-12-22
Last modified:	2015-11-06
Release status:	REL
Processing site:	EBI
Derived from:	4XDC