MHX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N1	sing	1.50Å	1.50Å
C2	S2	sing	1.89Å	1.89Å
N1	C1	sing	1.48Å	1.48Å
C1	S1	sing	1.85Å	1.85Å
S2	FE1	sing	2.27Å	2.27Å
S2	FE2	sing	2.28Å	2.28Å
O3	C3	trip	1.23Å	1.23Å
C3	FE1	sing	1.73Å	1.73Å
FE1	S1	sing	2.31Å	2.31Å
FE1	C4	sing	1.84Å	1.84Å
FE1	C5	sing	1.90Å	1.90Å
S1	FE2	sing	2.33Å	2.33Å
O	C	trip	1.15Å	1.15Å
C	FE2	sing	1.80Å	1.80Å
C4	N4	trip	1.23Å	1.23Å
FE2	C5	sing	1.98Å	1.98Å
FE2	C6	sing	1.92Å	1.92Å
FE2	C7	sing	1.77Å	1.77Å
C5	O5	doub	1.19Å	1.19Å
C6	N6	trip	1.12Å	1.12Å
C7	O7	trip	1.18Å	1.18Å
N1	H1	sing	1.00Å	1.00Å
C2	H9	sing	1.10Å	1.10Å
C2	H10	sing	1.10Å	1.10Å
C1	H11	sing	1.10Å	1.10Å
C1	H12	sing	1.10Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	S2	107.4°	107.4°
C2	N1	C1	122.0°	122.0°
C2	N1	H1	106.2°	106.2°
N1	C2	H9	110.0°	110.0°
N1	C2	H10	110.0°	110.0°
C2	S2	FE1	114.3°	114.3°
C2	S2	FE2	114.9°	114.9°
S2	C2	H9	110.0°	110.0°
S2	C2	H10	110.0°	110.0°
N1	C1	S1	113.0°	113.0°
C1	N1	H1	106.3°	106.3°
N1	C1	H11	108.6°	108.6°
N1	C1	H12	108.6°	108.6°
C1	S1	FE1	111.0°	111.0°
C1	S1	FE2	111.4°	111.4°
S1	C1	H11	108.6°	108.6°
S1	C1	H12	108.6°	108.6°
FE1	S2	FE2	69.6°	69.6°
S2	FE1	C3	93.8°	93.8°
S2	FE1	S1	84.6°	84.6°
S2	FE1	C4	170.2°	170.2°
S2	FE1	C5	88.9°	88.9°
S2	FE2	S1	84.0°	84.0°
S2	FE2	C	90.8°	90.8°
S2	FE2	C5	86.8°	86.8°
S2	FE2	C6	89.8°	89.8°
S2	FE2	C7	172.2°	172.2°
O3	C3	FE1	169.0°	169.0°
C3	FE1	S1	176.8°	176.8°
C3	FE1	C4	93.5°	93.5°
C3	FE1	C5	86.4°	86.4°
S1	FE1	C4	87.8°	87.8°
S1	FE1	C5	90.8°	90.8°
FE1	S1	FE2	68.2°	68.2°
C4	FE1	C5	85.0°	85.0°
FE1	C4	N4	178.9°	178.9°
FE1	C5	FE2	84.0°	84.0°
FE1	C5	O5	149.3°	149.3°
S1	FE2	C	91.8°	91.8°
S1	FE2	C5	88.3°	88.3°
S1	FE2	C6	172.5°	172.5°
S1	FE2	C7	94.7°	94.7°
O	C	FE2	169.4°	169.4°
C	FE2	C5	177.6°	177.6°
C	FE2	C6	92.6°	92.6°
C	FE2	C7	97.0°	97.0°
C5	FE2	C6	87.1°	87.1°
C5	FE2	C7	85.5°	85.5°
FE2	C5	O5	126.6°	126.6°
C6	FE2	C7	90.9°	90.9°
FE2	C6	N6	169.3°	169.3°
FE2	C7	O7	170.3°	170.3°
H9	C2	H10	109.5°	109.5°
H11	C1	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	S2	H9	119.7°	119.7°
N1	C2	S2	H10	119.7°	119.7°
C2	N1	C1	H1	121.7°	121.7°
C2	N1	C1	S1	69.0°	69.0°
N1	C2	S2	FE1	65.1°	65.1°
N1	C2	S2	FE2	12.7°	12.7°
N1	C2	H9	H10	121.0°	121.0°
C2	N1	C1	H11	170.5°	170.5°
C2	N1	C1	H12	51.5°	51.5°
S2	C2	N1	C1	66.0°	66.0°
C2	S2	FE1	FE2	109.0°	109.0°
C2	S2	FE1	C3	125.9°	125.9°
C2	S2	FE1	S1	56.8°	56.8°
C2	S2	FE1	C4	96.5°	96.5°
C2	S2	FE1	C5	147.7°	147.7°
C2	S2	FE2	S1	56.4°	56.4°
C2	S2	FE2	C	35.3°	35.3°
C2	S2	FE2	C5	145.0°	145.0°
C2	S2	FE2	C6	127.8°	127.8°
C2	S2	FE2	C7	137.0°	137.0°
S2	C2	N1	H1	55.7°	55.7°
S2	C2	H9	H10	120.9°	120.9°
N1	C1	S1	H11	120.5°	120.5°
N1	C1	S1	H12	120.5°	120.5°
N1	C1	S1	FE1	64.6°	64.6°
N1	C1	S1	FE2	9.4°	9.4°
C1	N1	C2	H9	53.7°	53.7°
C1	N1	C2	H10	174.4°	174.4°
N1	C1	H11	H12	118.4°	118.4°
C1	S1	FE1	S2	54.2°	54.2°
C1	S1	FE2	S2	53.7°	53.7°
C1	S1	FE1	C3	113.7°	113.7°
C1	S1	FE1	FE2	105.5°	105.5°
C1	S1	FE1	C4	132.1°	132.1°
C1	S1	FE1	C5	143.0°	143.0°
C1	S1	FE2	C	36.9°	36.9°
C1	S1	FE2	C5	140.7°	140.7°
C1	S1	FE2	C6	88.6°	88.6°
C1	S1	FE2	C7	134.0°	134.0°
S1	C1	N1	H1	52.7°	52.7°
S1	C1	H11	H12	118.4°	118.4°
S2	FE1	C3	O3	38.5°	38.5°
S2	FE1	C3	S1	59.4°	59.4°
S2	FE1	C3	C4	173.4°	173.4°
S2	FE1	C3	C5	88.6°	88.6°
S2	FE1	S1	C4	173.7°	173.7°
S2	FE1	S1	C5	88.8°	88.8°
S2	FE1	C4	C5	51.5°	51.5°
FE1	S2	FE2	S1	51.7°	51.7°
FE1	S2	FE2	C	143.4°	143.4°
S2	FE1	C4	N4	8.3°	8.3°
FE1	S2	FE2	C5	37.0°	37.0°
FE1	S2	FE2	C6	124.1°	124.1°
FE1	S2	FE2	C7	28.9°	28.9°
S2	FE1	C5	O5	134.6°	134.6°
FE1	S2	C2	H9	54.6°	54.6°
FE1	S2	C2	H10	175.2°	175.2°
FE2	S2	FE1	C3	125.0°	125.0°
FE2	S2	FE1	C4	12.5°	12.5°
S2	FE2	S1	C	90.6°	90.6°
S2	FE2	S1	C5	87.0°	87.0°
S2	FE2	S1	C6	34.9°	34.9°
S2	FE2	S1	C7	172.3°	172.3°
S2	FE2	C	O	167.1°	167.1°
S2	FE2	C	C5	7.7°	7.7°
S2	FE2	C	C6	89.9°	89.9°
S2	FE2	C	C7	179.0°	179.0°
S2	FE2	C5	C6	90.0°	90.0°
S2	FE2	C5	C7	178.9°	178.9°
S2	FE2	C6	C7	172.3°	172.3°
S2	FE2	C5	O5	135.6°	135.6°
S2	FE2	C6	N6	3.0°	3.0°
S2	FE2	C7	O7	97.4°	97.4°
FE2	S2	C2	H9	132.4°	132.4°
FE2	S2	C2	H10	107.0°	107.0°
O3	C3	FE1	S1	97.9°	97.9°
O3	C3	FE1	C4	148.1°	148.1°
O3	C3	FE1	C5	127.1°	127.1°
C3	FE1	S1	C4	114.2°	114.2°
C3	FE1	S1	C5	29.2°	29.2°
C3	FE1	C4	C5	86.1°	86.1°
C3	FE1	S1	FE2	8.2°	8.2°
C3	FE1	C4	N4	145.9°	145.9°
C3	FE1	C5	FE2	136.6°	136.6°
C3	FE1	C5	O5	40.7°	40.7°
S1	FE1	C4	C5	91.0°	91.0°
FE1	S1	FE2	C	141.8°	141.8°
S1	FE1	C4	N4	31.2°	31.2°
S1	FE1	C5	FE2	41.8°	41.8°
FE1	S1	FE2	C6	16.4°	16.4°
FE1	S1	FE2	C7	121.0°	121.0°
S1	FE1	C5	O5	140.9°	140.9°
FE1	S1	C1	H11	174.9°	174.9°
FE1	S1	C1	H12	56.0°	56.0°
C4	FE1	S1	FE2	122.4°	122.4°
C4	FE1	C5	FE2	129.6°	129.6°
C4	FE1	C5	O5	53.1°	53.1°
FE1	C5	FE2	C	50.4°	50.4°
C5	FE1	C4	N4	59.8°	59.8°
FE1	C5	FE2	O5	178.3°	178.3°
FE1	C5	FE2	C6	132.7°	132.7°
FE1	C5	FE2	C7	136.2°	136.2°
S1	FE2	C	O	83.1°	83.1°
S1	FE2	C	C5	91.8°	91.8°
S1	FE2	C	C6	173.9°	173.9°
S1	FE2	C	C7	94.9°	94.9°
S1	FE2	C5	C6	174.1°	174.1°
S1	FE2	C5	C7	94.8°	94.8°
S1	FE2	C6	C7	137.6°	137.6°
S1	FE2	C5	O5	140.3°	140.3°
S1	FE2	C6	N6	31.7°	31.7°
S1	FE2	C7	O7	17.5°	17.5°
FE2	S1	C1	H11	111.1°	111.1°
FE2	S1	C1	H12	129.9°	129.9°
O	C	FE2	C5	174.9°	174.9°
O	C	FE2	C6	103.0°	103.0°
O	C	FE2	C7	11.8°	11.8°
C	FE2	C5	C6	82.3°	82.3°
C	FE2	C5	C7	173.3°	173.3°
C	FE2	C6	C7	97.0°	97.0°
C	FE2	C5	O5	127.8°	127.8°
C	FE2	C6	N6	93.7°	93.7°
C	FE2	C7	O7	74.9°	74.9°
C5	FE2	C6	C7	85.4°	85.4°
C5	FE2	C6	N6	83.9°	83.9°
C5	FE2	C7	O7	105.4°	105.4°
C6	FE2	C5	O5	45.6°	45.6°
C6	FE2	C7	O7	167.6°	167.6°
C7	FE2	C5	O5	45.5°	45.5°
C7	FE2	C6	N6	169.3°	169.3°
H1	N1	C2	H9	175.4°	175.4°
H1	N1	C2	H10	63.9°	63.9°
H1	N1	C1	H11	67.8°	67.8°
H1	N1	C1	H12	173.2°	173.2°

Release date:	2022-12-14
Definition date:	2022-07-27
Last modified:	2023-11-12
Release status:	REL
Processing site:	PDBE
Derived from:	8AIO