Summary Geometry PCM/PTM Related PDB entries

4WW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	S2	sing	1.81Å	1.90Å
C2	C10	sing	1.52Å	1.53Å
C1	S1	sing	1.81Å	1.85Å
C1	C10	sing	1.52Å	1.51Å
S1	FE2	sing	2.23Å	2.39Å
S1	FE1	sing	2.33Å	2.31Å
C3	FE1	sing	1.81Å	1.72Å
C3	O3	trip	1.22Å	1.20Å
S2	FE2	sing	2.23Å	2.25Å
S2	FE1	sing	2.33Å	2.27Å
O7	C7	trip	1.22Å	1.16Å
C7	FE2	sing	1.77Å	1.76Å
FE2	C5	sing	1.80Å	1.93Å
FE2	C6	sing	1.78Å	1.93Å
C5	O5	doub	1.22Å	1.18Å
C5	FE1	sing	1.81Å	1.89Å
C6	N6	trip	1.25Å	1.11Å
FE1	C4	sing	1.81Å	1.85Å
C4	N4	trip	1.25Å	1.21Å
C2	H1	sing	0.97Å	1.10Å
C2	H2	sing	0.97Å	1.10Å
C1	H3	sing	0.97Å	1.10Å
C1	H4	sing	0.97Å	1.10Å
C10	H11	sing	0.98Å	1.10Å
C10	H12	sing	0.98Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S2	C2	C10	113.2°	111.1°
C2	S2	FE2	112.1°	108.6°
C2	S2	FE1	112.8°	112.2°
S2	C2	H1	108.5°	108.7°
S2	C2	H2	108.5°	108.9°
C2	C10	C1	109.8°	115.5°
C10	C2	H1	108.5°	109.1°
C10	C2	H2	108.5°	109.7°
C2	C10	H11	109.4°	108.4°
C2	C10	H12	109.4°	108.5°
S1	C1	C10	123.6°	111.3°
C1	S1	FE2	103.3°	108.2°
C1	S1	FE1	111.3°	113.9°
S1	C1	H3	105.8°	109.0°
S1	C1	H4	105.9°	108.6°
C10	C1	H3	105.9°	109.6°
C10	C1	H4	105.8°	109.1°
C1	C10	H11	109.4°	108.4°
C1	C10	H12	109.4°	108.4°
FE2	S1	FE1	64.5°	66.2°
S1	FE2	S2	86.3°	89.8°
S1	FE2	C7	89.3°	89.5°
S1	FE2	C5	88.3°	89.4°
S1	FE2	C6	172.5°	174.3°
S1	FE1	C3	171.0°	175.7°
S1	FE1	S2	87.7°	85.1°
S1	FE1	C5	91.8°	86.0°
S1	FE1	C4	85.6°	89.8°
FE1	C3	O3	169.6°	179.4°
C3	FE1	S2	89.7°	92.1°
C3	FE1	C5	79.6°	97.2°
C3	FE1	C4	96.2°	93.1°
FE2	S2	FE1	67.7°	66.2°
S2	FE2	C7	174.0°	179.3°
S2	FE2	C5	89.9°	89.9°
S2	FE2	C6	86.7°	90.2°
S2	FE1	C5	90.4°	86.5°
S2	FE1	C4	171.7°	174.8°
O7	C7	FE2	173.5°	179.6°
C7	FE2	C5	94.2°	90.3°
C7	FE2	C6	97.4°	90.5°
C5	FE2	C6	94.3°	96.3°
FE2	C5	O5	118.8°	128.0°
FE2	C5	FE1	82.2°	87.4°
FE2	C6	N6	170.7°	179.9°
O5	C5	FE1	158.8°	126.7°
C5	FE1	C4	84.9°	92.4°
FE1	C4	N4	169.1°	179.9°
H1	C2	H2	109.5°	109.3°
H3	C1	H4	109.5°	109.2°
H11	C10	H12	109.5°	107.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S2	C2	C10	H1	120.6°	119.9°
S2	C2	C10	H2	120.5°	120.5°
S2	C2	C10	C1	66.7°	74.5°
C2	S2	FE2	S1	55.2°	53.9°
C2	S2	FE1	S1	51.9°	51.4°
C2	S2	FE1	C3	136.8°	125.3°
C2	S2	FE2	FE1	106.6°	106.7°
C2	S2	FE2	C7	11.3°	36.5°
C2	S2	FE2	C5	143.6°	143.3°
C2	S2	FE2	C6	122.1°	120.4°
C2	S2	FE1	C5	143.6°	137.6°
C2	S2	FE1	C4	87.8°	60.1°
S2	C2	H1	H2	118.3°	118.8°
S2	C2	C10	H11	53.3°	47.3°
S2	C2	C10	H12	173.2°	163.5°
C2	C10	C1	S1	65.1°	72.0°
C2	C10	C1	H11	120.1°	121.8°
C2	C10	C1	H12	120.1°	122.0°
C10	C2	S2	FE2	2.8°	2.8°
C10	C2	S2	FE1	71.2°	68.4°
C10	C2	H1	H2	118.3°	119.9°
C2	C10	C1	H3	56.9°	48.6°
C2	C10	C1	H4	173.0°	168.1°
C2	C10	H11	H12	119.9°	117.0°
S1	C1	C10	H3	121.9°	120.7°
S1	C1	C10	H4	121.9°	119.9°
C1	S1	FE2	FE1	107.5°	108.7°
C1	S1	FE1	C3	117.8°	0.4°
C1	S1	FE2	S2	55.9°	55.9°
C1	S1	FE1	S2	44.2°	50.3°
C1	S1	FE2	C7	119.9°	123.9°
C1	S1	FE2	C5	145.9°	145.8°
C1	S1	FE2	C6	34.9°	34.7°
C1	S1	FE1	C5	134.5°	137.1°
C1	S1	FE1	C4	140.7°	130.5°
S1	C1	H3	H4	113.7°	118.5°
S1	C1	C10	H11	55.0°	49.7°
S1	C1	C10	H12	174.9°	166.0°
C10	C1	S1	FE2	8.3°	6.7°
C10	C1	S1	FE1	59.2°	64.7°
C1	C10	C2	H1	172.7°	165.6°
C1	C10	C2	H2	53.8°	46.0°
C10	C1	H3	H4	113.7°	119.4°
C1	C10	H11	H12	119.8°	116.9°
FE2	S1	FE1	C3	22.8°	99.9°
S1	FE2	S2	C7	43.9°	17.5°
S1	FE2	S2	C5	88.3°	89.4°
S1	FE2	S2	C6	177.3°	174.3°
FE2	S1	FE1	S2	50.9°	49.9°
S1	FE2	C7	O7	62.3°	14.2°
S1	FE2	C7	C5	88.3°	89.4°
S1	FE2	C7	C6	176.8°	174.3°
S1	FE2	C5	C6	173.0°	179.9°
S1	FE2	C5	O5	139.4°	178.3°
FE2	S1	FE1	C5	39.5°	36.8°
S1	FE2	C6	N6	64.1°	57.2°
FE2	S1	FE1	C4	124.2°	129.3°
FE2	S1	C1	H3	130.2°	127.8°
FE2	S1	C1	H4	113.6°	113.4°
S1	FE1	C3	S2	73.5°	49.7°
S1	FE1	C3	C5	17.0°	136.4°
S1	FE1	C3	C4	100.6°	130.8°
S1	FE1	C3	O3	152.7°	138.2°
S1	FE1	S2	C5	91.8°	86.3°
S1	FE1	S2	C4	36.0°	8.7°
FE1	S1	FE2	C7	132.6°	127.4°
FE1	S1	FE2	C6	72.6°	143.4°
S1	FE1	C5	O5	142.3°	179.7°
S1	FE1	C5	C4	85.4°	89.6°
S1	FE1	C4	N4	69.1°	35.0°
FE1	S1	C1	H3	62.7°	56.3°
FE1	S1	C1	H4	178.8°	175.1°
C3	FE1	S2	FE2	117.7°	133.3°
C3	FE1	S2	C5	79.6°	97.1°
C3	FE1	S2	C4	135.4°	174.6°
C3	FE1	C5	FE2	131.6°	134.0°
C3	FE1	C5	O5	40.4°	3.3°
C3	FE1	C5	C4	97.2°	93.4°
C3	FE1	C4	N4	102.1°	148.3°
O3	C3	FE1	S2	133.8°	172.1°
O3	C3	FE1	C5	135.7°	85.4°
O3	C3	FE1	C4	52.0°	7.4°
S2	FE2	C7	O7	18.5°	3.3°
S2	FE2	C7	C5	132.1°	106.8°
S2	FE2	C7	C6	133.0°	156.9°
S2	FE2	C5	C6	86.7°	90.2°
S2	FE2	C5	O5	134.3°	91.8°
FE2	S2	FE1	C5	38.1°	36.3°
S2	FE2	C6	N6	43.1°	33.4°
FE2	S2	FE1	C4	17.7°	41.3°
FE2	S2	C2	H1	117.7°	117.3°
FE2	S2	C2	H2	123.4°	123.7°
FE1	S2	FE2	C7	95.2°	70.2°
FE1	S2	FE2	C6	131.3°	132.9°
S2	FE1	C5	O5	130.0°	95.0°
S2	FE1	C5	C4	173.1°	174.9°
S2	FE1	C4	N4	33.0°	26.3°
FE1	S2	C2	H1	168.2°	171.5°
FE1	S2	C2	H2	49.3°	52.5°
O7	C7	FE2	C5	150.6°	103.5°
O7	C7	FE2	C6	114.5°	160.1°
C7	FE2	C5	C6	97.8°	90.5°
C7	FE2	C5	O5	50.2°	88.9°
C7	FE2	C5	FE1	133.1°	134.7°
C7	FE2	C6	N6	141.3°	146.4°
FE2	C5	O5	FE1	170.9°	120.7°
C5	FE2	C6	N6	46.5°	123.3°
FE2	C5	FE1	C4	131.1°	132.6°
C6	FE2	C5	O5	47.6°	1.6°
C6	FE2	C5	FE1	129.1°	134.8°
O5	C5	FE1	C4	56.9°	90.1°
C5	FE1	C4	N4	23.1°	51.0°
H1	C2	C10	H11	67.2°	72.6°
H1	C2	C10	H12	52.7°	43.7°
H2	C2	C10	H11	173.9°	167.7°
H2	C2	C10	H12	66.2°	76.0°
H3	C1	C10	H11	176.9°	170.4°
H3	C1	C10	H12	63.2°	73.4°
H4	C1	C10	H11	66.9°	70.1°
H4	C1	C10	H12	52.9°	46.1°

Release date:	2015-11-11
Definition date:	2015-06-15
Last modified:	2026-09-16
Release status:	REL
Processing site:	EBI
Derived from:	5BYR