HCN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
FE1	S1	sing	0.00Å	2.29Å
FE1	C3	sing	0.00Å	1.74Å
FE1	C4	sing	0.00Å	1.83Å
FE1	C5	sing	0.00Å	1.91Å
FE2	C5	sing	0.00Å	1.99Å
FE2	C6	sing	0.00Å	1.93Å
FE2	C7	sing	0.00Å	1.77Å
S1	FE2	sing	0.00Å	2.32Å
S1	HS1	sing	0.00Å	1.30Å
S2	FE1	sing	0.00Å	2.30Å
S2	FE2	sing	0.00Å	2.30Å
S2	HS2	sing	0.00Å	1.30Å
O1	C9	sing	0.00Å	1.48Å
C10	S2	sing	0.00Å	1.89Å
C10	O1	sing	0.00Å	1.50Å
C10	H10	sing	0.00Å	1.10Å
C10	H10A	sing	0.00Å	1.10Å
C9	S1	sing	0.00Å	1.85Å
C9	H9	sing	0.00Å	1.10Å
C9	H9A	sing	0.00Å	1.10Å
O3	C3	doub	0.00Å	1.23Å
C3	H3	sing	0.00Å	1.08Å
C4	N4	trip	0.00Å	1.22Å
C5	O5	doub	0.00Å	1.19Å
C6	N6	trip	0.00Å	1.14Å
C7	O7	doub	0.00Å	1.18Å
C7	H7	sing	0.00Å	1.08Å
O2	FE2	sing	0.00Å	2.38Å
O2	HO2	sing	0.00Å	0.95Å
O2	H12	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S1	FE1	C3	173.8°	90.0°
S1	FE1	C4	86.8°	90.0°
S1	FE1	C5	90.5°	90.0°
FE1	S1	FE2	67.2°	90.0°
FE1	S1	HS1	115.9°	90.0°
S1	FE1	S2	86.5°	90.0°
FE1	S1	C9	112.7°	90.0°
C3	FE1	C4	94.4°	90.0°
C3	FE1	C5	83.6°	90.0°
C3	FE1	S2	91.7°	90.0°
FE1	C3	O3	169.9°	90.0°
FE1	C3	H3	95.0°	90.0°
C4	FE1	C5	82.5°	90.0°
C4	FE1	S2	171.0°	90.0°
FE1	C4	N4	179.4°	90.0°
FE1	C5	FE2	81.7°	90.0°
C5	FE1	S2	91.7°	90.0°
FE1	C5	O5	145.3°	90.0°
C5	FE2	C6	89.0°	90.0°
C5	FE2	C7	88.8°	90.0°
C5	FE2	S1	87.5°	90.0°
C5	FE2	S2	89.6°	90.0°
FE2	C5	O5	131.9°	90.0°
C5	FE2	O2	174.4°	90.0°
C6	FE2	C7	93.6°	90.0°
C6	FE2	S1	174.1°	90.0°
C6	FE2	S2	89.3°	90.0°
FE2	C6	N6	172.5°	90.0°
C6	FE2	O2	96.6°	90.0°
C7	FE2	S1	91.1°	90.0°
C7	FE2	S2	176.6°	90.0°
FE2	C7	O7	174.8°	90.0°
FE2	C7	H7	92.6°	90.0°
C7	FE2	O2	90.4°	90.0°
FE2	S1	HS1	115.5°	90.0°
S1	FE2	S2	85.9°	90.0°
FE2	S1	C9	109.9°	90.0°
S1	FE2	O2	87.0°	90.0°
HS1	S1	C9	122.7°	90.0°
FE1	S2	FE2	67.4°	90.0°
FE1	S2	HS2	116.6°	90.0°
FE1	S2	C10	110.5°	90.0°
FE2	S2	HS2	116.6°	90.0°
FE2	S2	C10	109.6°	90.0°
S2	FE2	O2	90.9°	90.0°
HS2	S2	C10	123.0°	90.0°
C9	O1	C10	114.9°	90.0°
O1	C9	S1	116.7°	90.0°
O1	C9	H9	107.6°	90.0°
O1	C9	H9A	107.6°	90.0°
S2	C10	O1	116.0°	90.0°
S2	C10	H10	107.8°	90.0°
S2	C10	H10A	107.8°	90.0°
O1	C10	H10	107.8°	90.0°
O1	C10	H10A	107.8°	90.0°
H10	C10	H10A	109.4°	90.0°
S1	C9	H9	107.6°	90.0°
S1	C9	H9A	107.6°	90.0°
H9	C9	H9A	109.5°	90.0°
O3	C3	H3	95.0°	90.0°
O7	C7	H7	92.6°	90.0°
FE2	O2	HO2	109.5°	90.0°
FE2	O2	H12	109.4°	90.0°
HO2	O2	H12	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	FE1	C3	C4	100.2°	90.0°
S1	FE1	C3	C5	18.3°	90.0°
S1	FE1	C3	S2	73.1°	90.0°
S1	FE1	C4	C5	90.9°	90.0°
S1	FE1	C4	S2	41.6°	90.0°
S1	FE1	C5	S2	86.5°	90.0°
S1	FE1	C5	FE2	44.6°	90.0°
FE1	S1	FE2	C6	15.4°	90.0°
FE1	S1	FE2	C7	127.0°	90.0°
FE1	S1	FE2	HS1	109.0°	90.0°
FE1	S1	FE2	C9	107.0°	90.0°
FE1	S1	HS1	C9	145.2°	90.0°
S1	FE1	S2	FE2	52.0°	90.0°
S1	FE1	S2	HS2	161.5°	90.0°
FE1	S1	C9	O1	64.1°	90.0°
S1	FE1	S2	C10	51.5°	90.0°
FE1	S1	C9	H9	174.8°	90.0°
FE1	S1	C9	H9A	56.9°	90.0°
S1	FE1	C3	O3	139.8°	90.0°
S1	FE1	C3	H3	40.2°	90.0°
S1	FE1	C4	N4	77.1°	90.0°
S1	FE1	C5	O5	147.9°	90.0°
FE1	S1	FE2	O2	142.6°	90.0°
C3	FE1	C4	C5	82.9°	90.0°
C3	FE1	C4	S2	132.3°	90.0°
C3	FE1	C5	S2	91.5°	90.0°
C3	FE1	C5	FE2	133.5°	90.0°
C3	FE1	S1	FE2	22.1°	90.0°
C3	FE1	S1	HS1	86.3°	90.0°
C3	FE1	S2	FE2	122.1°	90.0°
C3	FE1	S2	HS2	12.5°	90.0°
C3	FE1	S2	C10	134.5°	90.0°
C3	FE1	S1	C9	125.0°	90.0°
FE1	C3	O3	H3	180.0°	90.0°
C3	FE1	C4	N4	96.8°	90.0°
C3	FE1	C5	O5	34.0°	90.0°
C4	FE1	C5	S2	173.2°	90.0°
C4	FE1	C5	FE2	131.2°	90.0°
C4	FE1	S1	FE2	122.7°	90.0°
C4	FE1	S1	HS1	14.3°	90.0°
C4	FE1	S2	FE2	10.4°	90.0°
C4	FE1	S2	HS2	119.9°	90.0°
C4	FE1	S2	C10	93.1°	90.0°
C4	FE1	S1	C9	134.3°	90.0°
C4	FE1	C3	O3	120.0°	90.0°
C4	FE1	C3	H3	60.1°	90.0°
C4	FE1	C5	O5	61.3°	90.0°
FE1	C5	FE2	O5	170.5°	90.0°
FE1	C5	FE2	C6	131.4°	90.0°
FE1	C5	FE2	C7	135.0°	90.0°
C5	FE1	S1	HS1	68.1°	90.0°
C5	FE1	S2	FE2	38.4°	90.0°
C5	FE1	S2	HS2	71.1°	90.0°
C5	FE1	S2	C10	141.9°	90.0°
C5	FE1	S1	C9	143.3°	90.0°
C5	FE1	C3	O3	158.1°	90.0°
C5	FE1	C3	H3	21.8°	90.0°
C5	FE1	C4	N4	13.8°	90.0°
FE1	C5	FE2	O2	53.0°	90.0°
C5	FE2	C6	C7	88.7°	90.0°
C5	FE2	C6	S1	53.6°	90.0°
C5	FE2	C6	S2	89.6°	90.0°
C5	FE2	C6	O2	179.6°	90.0°
C5	FE2	C7	S1	87.5°	90.0°
C5	FE2	C7	S2	60.8°	90.0°
C5	FE2	C7	O2	174.4°	90.0°
C5	FE2	S1	S2	89.8°	90.0°
C5	FE2	S1	O2	179.1°	90.0°
C5	FE2	S1	HS1	70.7°	90.0°
C5	FE2	S2	O2	174.4°	90.0°
C5	FE2	S2	HS2	73.0°	90.0°
C5	FE2	S2	C10	141.3°	90.0°
C5	FE2	S1	C9	145.3°	90.0°
C5	FE2	C6	N6	144.1°	90.0°
C5	FE2	C7	O7	44.5°	90.0°
C5	FE2	C7	H7	135.5°	90.0°
C5	FE2	O2	HO2	180.0°	90.0°
C5	FE2	O2	H12	60.0°	90.0°
C6	FE2	C7	S1	176.4°	90.0°
C6	FE2	C7	S2	149.7°	90.0°
C6	FE2	C7	O2	96.6°	90.0°
C6	FE2	S1	S2	36.1°	90.0°
C6	FE2	S1	O2	127.3°	90.0°
C6	FE2	S1	HS1	124.3°	90.0°
C6	FE2	S2	FE1	125.5°	90.0°
C6	FE2	S2	O2	96.6°	90.0°
C6	FE2	S2	HS2	16.0°	90.0°
C6	FE2	S2	C10	129.8°	90.0°
C6	FE2	S1	C9	91.6°	90.0°
C6	FE2	C5	O5	39.1°	90.0°
C6	FE2	C7	O7	133.4°	90.0°
C6	FE2	C7	H7	46.6°	90.0°
C6	FE2	O2	HO2	4.4°	90.0°
C6	FE2	O2	H12	124.5°	90.0°
C7	FE2	S1	S2	178.5°	90.0°
C7	FE2	S1	O2	90.4°	90.0°
C7	FE2	S1	HS1	18.0°	90.0°
C7	FE2	S2	FE1	24.3°	90.0°
C7	FE2	S2	O2	113.7°	90.0°
C7	FE2	S2	HS2	133.8°	90.0°
C7	FE2	S2	C10	80.5°	90.0°
C7	FE2	S1	C9	126.0°	90.0°
C7	FE2	C5	O5	54.5°	90.0°
C7	FE2	C6	N6	127.2°	90.0°
FE2	C7	O7	H7	180.0°	90.0°
C7	FE2	O2	HO2	98.1°	90.0°
C7	FE2	O2	H12	141.9°	90.0°
FE2	S1	HS1	C9	139.0°	90.0°
S1	FE2	S2	O2	86.9°	90.0°
S1	FE2	S2	HS2	160.6°	90.0°
FE2	S1	C9	O1	8.7°	90.0°
S1	FE2	S2	C10	53.7°	90.0°
FE2	S1	C9	H9	112.4°	90.0°
FE2	S1	C9	H9A	129.7°	90.0°
S1	FE2	C5	O5	145.7°	90.0°
S1	FE2	C6	N6	90.5°	90.0°
S1	FE2	C7	O7	43.0°	90.0°
S1	FE2	C7	H7	137.0°	90.0°
S1	FE2	O2	HO2	170.8°	90.0°
S1	FE2	O2	H12	50.8°	90.0°
HS1	S1	FE1	S2	159.7°	90.0°
HS1	S1	FE2	S2	160.4°	90.0°
HS1	S1	C9	O1	149.6°	90.0°
HS1	S1	C9	H9	28.6°	90.0°
HS1	S1	C9	H9A	89.3°	90.0°
HS1	S1	FE2	O2	108.4°	90.0°
FE1	S2	FE2	HS2	109.5°	90.0°
FE1	S2	FE2	C10	104.8°	90.0°
FE1	S2	HS2	C10	142.5°	90.0°
FE1	S2	C10	O1	65.8°	90.0°
FE1	S2	C10	H10	173.3°	90.0°
FE1	S2	C10	H10A	55.2°	90.0°
S2	FE1	S1	C9	51.6°	90.0°
S2	FE1	C3	O3	66.7°	90.0°
S2	FE1	C3	H3	113.3°	90.0°
S2	FE1	C4	N4	35.5°	90.0°
S2	FE1	C5	O5	125.5°	90.0°
FE1	S2	FE2	O2	137.9°	90.0°
FE2	S2	HS2	C10	140.7°	90.0°
FE2	S2	C10	O1	6.7°	90.0°
FE2	S2	C10	H10	114.3°	90.0°
FE2	S2	C10	H10A	127.6°	90.0°
S2	FE2	S1	C9	55.5°	90.0°
S2	FE2	C5	O5	128.4°	90.0°
S2	FE2	C6	N6	54.5°	90.0°
S2	FE2	C7	O7	16.3°	90.0°
S2	FE2	C7	H7	163.7°	90.0°
S2	FE2	O2	HO2	85.0°	90.0°
S2	FE2	O2	H12	35.0°	90.0°
HS2	S2	C10	O1	149.7°	90.0°
HS2	S2	C10	H10	28.8°	90.0°
HS2	S2	C10	H10A	89.3°	90.0°
HS2	S2	FE2	O2	112.5°	90.0°
C9	O1	C10	S2	65.4°	90.0°
C9	O1	C10	H10	173.6°	90.0°
C9	O1	C10	H10A	55.5°	90.0°
O1	C9	S1	H9	121.0°	90.0°
O1	C9	S1	H9A	121.0°	90.0°
O1	C9	H9	H9A	116.7°	90.0°
S2	C10	O1	H10	121.0°	90.0°
S2	C10	O1	H10A	121.0°	90.0°
S2	C10	H10	H10A	117.0°	90.0°
C10	S2	FE2	O2	33.2°	90.0°
O1	C10	H10	H10A	117.0°	90.0°
C10	O1	C9	S1	64.1°	90.0°
C10	O1	C9	H9	174.8°	90.0°
C10	O1	C9	H9A	56.9°	90.0°
S1	C9	H9	H9A	116.7°	90.0°
C9	S1	FE2	O2	35.6°	90.0°
O5	C5	FE2	O2	136.5°	90.0°
N6	C6	FE2	O2	36.3°	90.0°
O7	C7	FE2	O2	130.0°	90.0°
H7	C7	FE2	O2	50.0°	90.0°
FE2	O2	HO2	H12	120.0°	90.0°

Definition date:	2008-03-31
Last modified:	2023-09-23
Release status:	REL
Processing site:	RCSB
Derived from:	3C8Y