Obsolete: PCZ

PCZ was replaced with CEF on

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C1	doub	1.21Å	1.21Å
C1	C2	sing	1.51Å	1.50Å
C1	H1	sing	1.08Å	1.08Å
C2	C3	sing	1.53Å	1.63Å
C2	N8	sing	1.46Å	1.48Å
C2	H2	sing	1.09Å	1.10Å
C3	N7	sing	1.45Å	1.44Å
C3	S1	sing	1.82Å	1.79Å
C3	H3	sing	1.09Å	1.10Å
C5	C51	doub	1.33Å	1.35Å
C5	C52	sing	1.52Å	1.46Å
C5	C6	sing	1.47Å	1.52Å
C51	H511	sing	1.08Å	1.08Å
C51	H512	sing	1.08Å	1.08Å
C52	S1	sing	1.82Å	1.82Å
C52	H521	sing	1.09Å	1.10Å
C52	H522	sing	1.09Å	1.10Å
C6	C61	sing	1.49Å	1.58Å
C6	N7	doub	1.27Å	1.33Å
C61	O62	doub	1.21Å	1.25Å
C61	O63	sing	1.35Å	1.26Å
O63	H63	sing	0.97Å	0.95Å
N8	C9	sing	1.35Å	1.38Å
N8	H8	sing	0.97Å	1.00Å
C9	O91	doub	1.22Å	1.26Å
C9	C10	sing	1.48Å	1.44Å
C10	N11	doub	1.30Å	1.37Å
C10	C14	sing	1.48Å	1.48Å
N11	O12	sing	1.42Å	1.46Å
O12	C13	sing	1.43Å	1.42Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C14	C15	doub	1.35Å	1.45Å	Aromatic
C14	N18	sing	1.33Å	1.35Å	Aromatic
C15	S16	sing	1.76Å	1.66Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
S16	C17	sing	1.76Å	1.66Å	Aromatic
C17	N18	doub	1.30Å	1.33Å	Aromatic
C17	N19	sing	1.39Å	1.41Å
N19	H191	sing	0.97Å	1.00Å
N19	H192	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	120.3°	120.0°
O1	C1	H1	119.9°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	C3	106.2°	109.5°
C1	C2	N8	115.5°	109.5°
C1	C2	H2	107.9°	109.5°
C3	C2	N8	112.1°	109.5°
C3	C2	H2	106.5°	109.4°
C2	C3	N7	111.1°	109.3°
C2	C3	S1	111.7°	109.3°
C2	C3	H3	102.2°	109.3°
N8	C2	H2	108.2°	109.4°
C2	N8	C9	114.7°	120.1°
C2	N8	H8	122.6°	119.9°
N7	C3	S1	123.7°	110.4°
N7	C3	H3	103.8°	109.3°
C3	N7	C6	129.6°	127.7°
S1	C3	H3	101.1°	109.2°
C3	S1	C52	99.8°	101.4°
C51	C5	C52	118.8°	120.4°
C51	C5	C6	119.1°	120.4°
C5	C51	H511	120.0°	120.0°
C5	C51	H512	120.0°	120.0°
C52	C5	C6	122.1°	119.3°
C5	C52	S1	124.8°	106.7°
C5	C52	H521	105.5°	110.0°
C5	C52	H522	105.5°	110.0°
C5	C6	C61	128.0°	116.8°
C5	C6	N7	119.8°	126.3°
H511	C51	H512	120.0°	120.1°
S1	C52	H521	105.5°	110.0°
S1	C52	H522	105.5°	110.0°
H521	C52	H522	109.5°	110.0°
C61	C6	N7	112.2°	116.9°
C6	C61	O62	119.6°	120.0°
C6	C61	O63	116.6°	120.0°
O62	C61	O63	123.8°	120.0°
C61	O63	H63	109.5°	117.0°
C9	N8	H8	122.7°	120.0°
N8	C9	O91	121.2°	120.0°
N8	C9	C10	115.7°	120.0°
O91	C9	C10	123.1°	120.0°
C9	C10	N11	127.1°	120.0°
C9	C10	C14	119.9°	120.0°
N11	C10	C14	113.0°	120.0°
C10	N11	O12	115.2°	120.0°
C10	C14	C15	124.9°	122.4°
C10	C14	N18	129.1°	122.4°
N11	O12	C13	105.9°	114.0°
O12	C13	H131	109.5°	109.5°
O12	C13	H132	109.5°	109.5°
O12	C13	H133	109.5°	109.5°
H131	C13	H132	109.5°	109.5°
H131	C13	H133	109.4°	109.5°
H132	C13	H133	109.5°	109.4°
C15	C14	N18	106.1°	115.2°
C14	C15	S16	112.9°	108.3°
C14	C15	H15	123.6°	125.9°
C14	N18	C17	117.8°	116.8°
S16	C15	H15	123.5°	125.8°
C15	S16	C17	91.7°	90.1°
S16	C17	N18	111.6°	109.6°
S16	C17	N19	123.8°	125.2°
N18	C17	N19	124.6°	125.2°
C17	N19	H191	109.5°	120.0°
C17	N19	H192	109.5°	120.0°
H191	N19	H192	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	H1	180.0°	179.8°
O1	C1	C2	C3	123.7°	120.1°
O1	C1	C2	N8	1.3°	0.0°
O1	C1	C2	H2	122.5°	120.0°
C1	C2	C3	N8	127.1°	120.0°
C1	C2	C3	H2	114.8°	120.0°
C1	C2	N8	H2	121.0°	120.0°
C1	C2	C3	N7	31.9°	175.0°
C1	C2	C3	S1	174.4°	64.1°
C1	C2	C3	H3	78.3°	55.4°
C1	C2	N8	C9	103.3°	85.0°
C1	C2	N8	H8	76.7°	95.0°
H1	C1	C2	C3	56.3°	59.8°
H1	C1	C2	N8	178.7°	179.8°
H1	C1	C2	H2	57.5°	60.2°
C3	C2	N8	H2	117.1°	120.0°
C2	C3	N7	S1	137.2°	120.3°
C2	C3	N7	H3	109.1°	119.6°
C2	C3	S1	H3	108.0°	119.5°
C2	C3	S1	C52	140.8°	167.5°
C2	C3	N7	C6	139.6°	143.4°
C3	C2	N8	C9	134.8°	155.0°
C3	C2	N8	H8	45.2°	25.1°
N8	C2	C3	N7	95.2°	54.9°
N8	C2	C3	S1	47.3°	175.8°
N8	C2	C3	H3	154.7°	64.7°
C2	N8	C9	H8	180.0°	179.9°
C2	N8	C9	O91	0.0°	4.7°
C2	N8	C9	C10	179.2°	175.3°
H2	C2	C3	N7	146.7°	65.0°
H2	C2	C3	S1	70.8°	55.9°
H2	C2	C3	H3	36.6°	175.4°
H2	C2	N8	C9	17.7°	35.0°
H2	C2	N8	H8	162.3°	145.0°
N7	C3	S1	H3	115.0°	120.2°
C3	N7	C6	C5	0.4°	1.0°
N7	C3	S1	C52	3.8°	47.2°
C3	N7	C6	C61	179.6°	178.9°
C3	S1	C52	C5	3.7°	55.6°
C3	S1	C52	H521	125.7°	174.8°
C3	S1	C52	H522	118.4°	63.8°
S1	C3	N7	C6	2.4°	23.1°
H3	C3	S1	C52	111.2°	72.9°
H3	C3	N7	C6	111.3°	97.0°
C51	C5	C52	C6	180.0°	180.0°
C5	C51	H511	H512	180.0°	179.8°
C51	C5	C52	S1	178.0°	138.0°
C51	C5	C52	H521	56.0°	18.7°
C51	C5	C52	H522	59.9°	102.7°
C51	C5	C6	C61	0.3°	12.5°
C51	C5	C6	N7	179.4°	167.6°
C52	C5	C51	H511	180.0°	9.2°
C52	C5	C51	H512	0.0°	171.0°
C5	C52	S1	H521	122.1°	119.3°
C5	C52	S1	H522	122.1°	119.3°
C5	C52	H521	H522	113.1°	121.3°
C52	C5	C6	C61	179.7°	167.5°
C52	C5	C6	N7	0.6°	12.4°
C6	C5	C51	H511	0.0°	170.8°
C6	C5	C51	H512	180.0°	9.0°
C6	C5	C52	S1	2.0°	42.0°
C6	C5	C52	H521	124.1°	161.3°
C6	C5	C52	H522	120.1°	77.3°
C5	C6	C61	N7	179.2°	180.0°
C5	C6	C61	O62	138.1°	7.0°
C5	C6	C61	O63	42.1°	173.0°
S1	C52	H521	H522	113.1°	121.4°
C6	C61	O62	O63	179.8°	180.0°
C6	C61	O63	H63	179.8°	180.0°
N7	C6	C61	O62	41.1°	173.0°
N7	C6	C61	O63	138.7°	7.0°
O62	C61	O63	H63	0.0°	0.1°
N8	C9	O91	C10	179.2°	180.0°
N8	C9	C10	N11	69.5°	174.3°
N8	C9	C10	C14	111.2°	5.7°
H8	N8	C9	O91	180.0°	175.2°
H8	N8	C9	C10	0.7°	4.8°
O91	C9	C10	N11	111.3°	5.7°
O91	C9	C10	C14	68.0°	174.3°
C9	C10	N11	C14	179.3°	179.9°
C9	C10	N11	O12	0.2°	5.5°
C9	C10	C14	C15	5.9°	173.6°
C9	C10	C14	N18	173.9°	6.1°
C10	N11	O12	C13	168.5°	180.0°
N11	C10	C14	C15	174.7°	6.5°
N11	C10	C14	N18	5.5°	173.8°
C14	C10	N11	O12	179.5°	174.5°
C10	C14	C15	N18	179.8°	179.7°
C10	C14	C15	S16	179.8°	180.0°
C10	C14	C15	H15	0.2°	0.1°
C10	C14	N18	C17	179.8°	179.8°
N11	O12	C13	H131	180.0°	180.0°
N11	O12	C13	H132	60.0°	60.0°
N11	O12	C13	H133	60.0°	60.0°
O12	C13	H131	H132	120.0°	120.0°
O12	C13	H131	H133	120.0°	120.0°
O12	C13	H132	H133	120.0°	120.0°
H131	C13	H132	H133	120.0°	120.0°
C14	C15	S16	H15	180.0°	179.9°
C14	C15	S16	C17	0.1°	0.0°
C15	C14	N18	C17	0.0°	0.5°
N18	C14	C15	S16	0.1°	0.3°
N18	C14	C15	H15	179.9°	179.8°
C14	N18	C17	S16	0.1°	0.4°
C14	N18	C17	N19	179.9°	179.8°
C15	S16	C17	N18	0.1°	0.2°
C15	S16	C17	N19	179.9°	180.0°
H15	C15	S16	C17	179.9°	179.9°
S16	C17	N18	N19	180.0°	179.8°
S16	C17	N19	H191	0.0°	0.1°
S16	C17	N19	H192	120.0°	180.0°
N18	C17	N19	H191	180.0°	179.6°
N18	C17	N19	H192	60.0°	0.2°
C17	N19	H191	H192	120.0°	179.9°

Definition date:	2004-12-16
Last modified:	2018-12-05
Release status:	OBS
Processing site:	EBI
Replaced by:	CEF