PTS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.79Å	1.69Å	Aromatic
S1	C9	sing	1.77Å	1.69Å	Aromatic
C2	C3	doub	1.35Å	1.41Å	Aromatic
C2	S10	sing	1.76Å	1.74Å
C3	C4	sing	1.40Å	1.43Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.52Å	1.51Å
C4	C9	doub	1.36Å	1.42Å	Aromatic
C5	C6	sing	1.52Å	1.56Å
C5	N14	sing	1.47Å	1.49Å
C5	H5	sing	1.09Å	1.12Å
C6	C7	sing	1.53Å	1.53Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C7	S8	sing	1.82Å	1.77Å
C7	C15	sing	1.53Å	1.53Å
C7	H7	sing	1.09Å	1.12Å
S8	C9	sing	1.76Å	1.68Å
S8	O16	doub	1.42Å	1.44Å
S8	O17	doub	1.42Å	1.43Å
S10	O11	doub	1.42Å	1.43Å
S10	O12	doub	1.42Å	1.43Å
S10	N13	sing	1.65Å	1.73Å
N13	HN31	sing	0.97Å	1.02Å
N13	HN32	sing	0.97Å	1.02Å
N14	HN41	sing	1.01Å	1.02Å
N14	HN42	sing	1.01Å	1.02Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.11Å
C15	H153	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C9	93.1°	97.5°
S1	C2	C3	112.0°	101.8°
S1	C2	S10	123.0°	129.1°
S1	C9	C4	112.1°	104.5°
S1	C9	S8	122.8°	128.3°
C3	C2	S10	123.3°	129.1°
C2	C3	C4	111.6°	120.4°
C2	C3	H3	123.6°	119.8°
C2	S10	O11	111.5°	105.8°
C2	S10	O12	109.6°	105.8°
C2	S10	N13	108.4°	107.4°
C4	C3	H3	124.8°	119.8°
C3	C4	C5	124.2°	122.1°
C3	C4	C9	110.9°	115.8°
C5	C4	C9	124.7°	122.1°
C4	C5	C6	112.1°	111.9°
C4	C5	N14	111.3°	108.9°
C4	C5	H5	105.7°	109.0°
C4	C9	S8	124.1°	127.2°
C6	C5	N14	107.3°	109.1°
C6	C5	H5	109.8°	109.0°
C5	C6	C7	113.0°	110.9°
C5	C6	H61	110.9°	109.2°
C5	C6	H62	110.9°	109.3°
N14	C5	H5	110.6°	108.9°
C5	N14	HN41	111.3°	106.8°
C5	N14	HN42	111.6°	106.7°
C7	C6	H61	110.9°	109.2°
C7	C6	H62	110.9°	109.2°
C6	C7	S8	108.1°	107.2°
C6	C7	C15	113.4°	109.9°
C6	C7	H7	106.4°	110.0°
H61	C6	H62	99.4°	109.1°
S8	C7	C15	104.8°	109.9°
S8	C7	H7	114.8°	110.0°
C7	S8	C9	101.1°	100.9°
C7	S8	O16	107.1°	112.0°
C7	S8	O17	107.0°	111.9°
C15	C7	H7	109.5°	109.9°
C7	C15	H151	113.4°	109.5°
C7	C15	H152	110.7°	109.5°
C7	C15	H153	110.8°	109.5°
C9	S8	O16	111.3°	103.2°
C9	S8	O17	110.0°	103.2°
O16	S8	O17	118.7°	122.4°
O11	S10	O12	116.7°	125.4°
O11	S10	N13	104.8°	105.8°
O12	S10	N13	105.2°	105.8°
S10	N13	HN31	108.4°	120.0°
S10	N13	HN32	112.6°	120.0°
HN31	N13	HN32	112.7°	120.0°
HN41	N14	HN42	111.5°	106.8°
H151	C15	H152	110.8°	109.5°
H151	C15	H153	110.7°	109.4°
H152	C15	H153	99.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	S10	165.6°	179.9°
S1	C2	C3	C4	2.2°	0.2°
S1	C2	C3	H3	177.8°	179.9°
C2	S1	C9	C4	4.9°	0.3°
C2	S1	C9	S8	173.7°	179.5°
S1	C2	S10	O11	36.9°	22.5°
S1	C2	S10	O12	93.9°	157.4°
S1	C2	S10	N13	151.7°	90.1°
C9	S1	C2	C3	4.1°	0.0°
C9	S1	C2	S10	169.7°	179.8°
S1	C9	C4	C3	4.4°	0.4°
S1	C9	C4	C5	179.1°	179.5°
S1	C9	C4	S8	168.6°	179.7°
S1	C9	S8	C7	165.2°	169.7°
S1	C9	S8	O16	51.8°	53.8°
S1	C9	S8	O17	81.9°	74.6°
C2	C3	C4	H3	180.0°	179.8°
C2	C3	C4	C5	177.9°	179.5°
C2	C3	C4	C9	1.4°	0.5°
C3	C2	S10	O11	159.1°	157.3°
C3	C2	S10	O12	70.1°	22.5°
C3	C2	S10	N13	44.3°	90.1°
S10	C2	C3	C4	167.8°	179.9°
S10	C2	C3	H3	12.2°	0.1°
C2	S10	O11	O12	127.1°	123.1°
C2	S10	O11	N13	117.1°	113.7°
C2	S10	O12	N13	116.4°	113.7°
C2	S10	N13	HN31	180.0°	180.0°
C2	S10	N13	HN32	54.7°	0.0°
C3	C4	C5	C9	176.0°	180.0°
C3	C4	C5	C6	167.2°	156.5°
C3	C4	C5	N14	72.6°	35.8°
C3	C4	C5	H5	47.5°	82.9°
C3	C4	C9	S8	173.0°	179.3°
H3	C3	C4	C5	2.1°	0.4°
H3	C3	C4	C9	178.6°	179.7°
C4	C5	C6	N14	122.5°	120.6°
C4	C5	C6	H5	117.2°	120.6°
C4	C5	N14	H5	117.2°	118.8°
C4	C5	C6	C7	48.3°	62.2°
C4	C5	C6	H61	77.0°	58.1°
C4	C5	C6	H62	173.5°	177.4°
C5	C4	C9	S8	10.6°	0.7°
C4	C5	N14	HN41	180.0°	57.6°
C4	C5	N14	HN42	54.7°	56.2°
C9	C4	C5	C6	16.8°	23.6°
C9	C4	C5	N14	103.3°	144.3°
C9	C4	C5	H5	136.5°	97.0°
C4	C9	S8	C7	27.4°	10.7°
C4	C9	S8	O16	140.9°	126.6°
C4	C9	S8	O17	85.5°	105.1°
C6	C5	N14	H5	119.8°	118.8°
C5	C6	C7	H61	125.3°	120.3°
C5	C6	C7	H62	125.2°	120.4°
C5	C6	H61	H62	116.7°	119.4°
C5	C6	C7	S8	69.7°	72.8°
C5	C6	C7	C15	174.6°	46.6°
C5	C6	C7	H7	54.1°	167.7°
C6	C5	N14	HN41	57.1°	179.9°
C6	C5	N14	HN42	68.2°	66.2°
N14	C5	C6	C7	74.2°	177.2°
N14	C5	C6	H61	160.5°	62.5°
N14	C5	C6	H62	51.0°	56.8°
C5	N14	HN41	HN42	125.3°	113.8°
H5	C5	C6	C7	165.5°	58.4°
H5	C5	C6	H61	40.2°	178.8°
H5	C5	C6	H62	69.3°	61.9°
H5	C5	N14	HN41	62.8°	61.1°
H5	C5	N14	HN42	171.9°	175.0°
C7	C6	H61	H62	116.8°	119.3°
C6	C7	S8	C15	121.3°	119.4°
C6	C7	S8	H7	118.5°	119.5°
C6	C7	C15	H7	118.7°	121.1°
C6	C7	S8	C9	54.1°	43.0°
C6	C7	S8	O16	170.6°	152.2°
C6	C7	S8	O17	61.1°	66.1°
C6	C7	C15	H151	180.0°	178.9°
C6	C7	C15	H152	54.7°	58.9°
C6	C7	C15	H153	54.8°	61.2°
H61	C6	C7	S8	55.6°	47.6°
H61	C6	C7	C15	60.2°	166.9°
H61	C6	C7	H7	179.4°	72.0°
H62	C6	C7	S8	165.1°	166.8°
H62	C6	C7	C15	49.3°	73.8°
H62	C6	C7	H7	71.1°	47.3°
S8	C7	C15	H7	123.7°	121.1°
C7	S8	C9	O16	113.4°	115.9°
C7	S8	C9	O17	112.9°	115.8°
C7	S8	O16	O17	121.2°	137.1°
S8	C7	C15	H151	62.4°	61.2°
S8	C7	C15	H152	63.0°	58.9°
S8	C7	C15	H153	172.4°	178.9°
C15	C7	S8	C9	175.3°	76.3°
C15	C7	S8	O16	68.1°	32.9°
C15	C7	S8	O17	60.2°	174.6°
C7	C15	H151	H152	125.3°	120.1°
C7	C15	H151	H153	125.2°	120.0°
C7	C15	H152	H153	116.6°	120.0°
H7	C7	S8	C9	64.4°	162.5°
H7	C7	S8	O16	52.1°	88.3°
H7	C7	S8	O17	179.6°	53.4°
H7	C7	C15	H151	61.3°	60.0°
H7	C7	C15	H152	173.4°	180.0°
H7	C7	C15	H153	63.9°	59.9°
C9	S8	O16	O17	129.2°	115.2°
O11	S10	O12	N13	115.6°	123.2°
O11	S10	N13	HN31	60.8°	67.4°
O11	S10	N13	HN32	173.8°	112.6°
O12	S10	N13	HN31	62.8°	67.4°
O12	S10	N13	HN32	62.6°	112.6°
S10	N13	HN31	HN32	125.3°	180.0°
H151	C15	H152	H153	116.6°	119.9°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1CIM