PB1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C8	sing	1.34Å	1.25Å
O3	HO3	sing	0.97Å	0.95Å
C8	O4	doub	1.21Å	1.24Å
C8	C7	sing	1.51Å	1.54Å
C7	C6	sing	1.53Å	1.54Å
C7	H71	sing	1.09Å	1.11Å
C7	H72	sing	1.09Å	1.11Å
C6	C3	sing	1.53Å	1.55Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.11Å
C3	C2	sing	1.53Å	1.54Å
C3	C4	sing	1.53Å	1.56Å
C3	H3	sing	1.09Å	1.12Å
C2	N1	sing	1.47Å	1.48Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.11Å
N1	HN11	sing	1.01Å	1.02Å
N1	HN12	sing	1.01Å	1.02Å
C4	C9	sing	1.53Å	1.54Å
C4	C5	sing	1.53Å	1.55Å
C4	H4	sing	1.09Å	1.11Å
C9	C10	sing	1.51Å	1.53Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	O1	doub	1.21Å	1.21Å
C10	O2	sing	1.34Å	1.21Å
O2	HO2	sing	0.97Å	0.95Å
C5	C11	sing	1.53Å	1.53Å
C5	H51	sing	1.09Å	1.11Å
C5	H52	sing	1.09Å	1.11Å
C11	N12	sing	1.47Å	1.46Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
N12	H121	sing	1.01Å	1.02Å
N12	H122	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	O3	HO3	123.5°	120.1°
O3	C8	O4	123.5°	120.0°
O3	C8	C7	119.8°	120.1°
O4	C8	C7	116.8°	119.9°
C8	C7	C6	112.8°	109.6°
C8	C7	H71	110.9°	109.5°
C8	C7	H72	111.0°	109.5°
C6	C7	H71	111.0°	109.4°
C6	C7	H72	111.0°	109.4°
C7	C6	C3	112.4°	109.5°
C7	C6	H61	111.1°	109.5°
C7	C6	H62	111.1°	109.5°
H71	C7	H72	99.4°	109.4°
C3	C6	H61	111.1°	109.4°
C3	C6	H62	111.2°	109.5°
C6	C3	C2	109.1°	109.5°
C6	C3	C4	106.8°	109.5°
C6	C3	H3	112.0°	109.5°
H61	C6	H62	99.2°	109.4°
C2	C3	C4	111.0°	109.5°
C2	C3	H3	107.8°	109.4°
C3	C2	N1	115.0°	109.5°
C3	C2	H21	110.2°	109.5°
C3	C2	H22	110.2°	109.5°
C4	C3	H3	110.1°	109.5°
C3	C4	C9	110.5°	109.5°
C3	C4	C5	111.6°	109.5°
C3	C4	H4	107.8°	109.5°
N1	C2	H21	110.2°	109.4°
N1	C2	H22	110.2°	109.5°
C2	N1	HN11	115.0°	106.7°
C2	N1	HN12	110.2°	106.7°
H21	C2	H22	100.0°	109.4°
HN11	N1	HN12	110.1°	106.7°
C9	C4	C5	111.1°	109.4°
C9	C4	H4	108.3°	109.5°
C4	C9	C10	125.9°	109.5°
C4	C9	H91	106.4°	109.5°
C4	C9	H92	106.4°	109.4°
C5	C4	H4	107.3°	109.5°
C4	C5	C11	110.1°	109.5°
C4	C5	H51	111.9°	109.5°
C4	C5	H52	112.0°	109.5°
C10	C9	H91	106.4°	109.5°
C10	C9	H92	106.5°	109.4°
C9	C10	O1	120.5°	119.9°
C9	C10	O2	119.0°	120.1°
H91	C9	H92	103.1°	109.5°
O1	C10	O2	120.5°	120.0°
C10	O2	HO2	119.0°	120.1°
C11	C5	H51	112.0°	109.5°
C11	C5	H52	112.0°	109.5°
C5	C11	N12	113.0°	109.5°
C5	C11	H111	110.9°	109.4°
C5	C11	H112	110.9°	109.5°
H51	C5	H52	98.5°	109.4°
N12	C11	H111	110.9°	109.5°
N12	C11	H112	110.9°	109.5°
C11	N12	H121	113.0°	106.7°
C11	N12	H122	110.9°	106.7°
H111	C11	H112	99.4°	109.4°
H121	N12	H122	110.9°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C8	O4	C7	178.5°	179.9°
O3	C8	C7	C6	23.5°	180.0°
O3	C8	C7	H71	148.8°	60.0°
O3	C8	C7	H72	101.8°	59.9°
HO3	O3	C8	O4	180.0°	0.1°
HO3	O3	C8	C7	1.5°	180.0°
O4	C8	C7	C6	157.9°	0.0°
O4	C8	C7	H71	32.7°	120.1°
O4	C8	C7	H72	76.8°	120.0°
C8	C7	C6	H71	125.2°	120.1°
C8	C7	C6	H72	125.3°	120.1°
C8	C7	H71	H72	116.8°	120.0°
C8	C7	C6	C3	154.8°	174.5°
C8	C7	C6	H61	29.5°	65.5°
C8	C7	C6	H62	80.0°	54.4°
C6	C7	H71	H72	116.9°	119.9°
C7	C6	C3	H61	125.3°	120.0°
C7	C6	C3	H62	125.3°	120.0°
C7	C6	H61	H62	117.0°	120.0°
C7	C6	C3	C2	52.4°	65.4°
C7	C6	C3	C4	172.4°	174.6°
C7	C6	C3	H3	66.9°	54.6°
H71	C7	C6	C3	80.0°	54.4°
H71	C7	C6	H61	154.7°	174.4°
H71	C7	C6	H62	45.3°	65.6°
H72	C7	C6	C3	29.5°	65.5°
H72	C7	C6	H61	95.8°	54.5°
H72	C7	C6	H62	154.8°	174.5°
C3	C6	H61	H62	117.0°	120.0°
C6	C3	C2	C4	117.4°	120.0°
C6	C3	C2	H3	121.9°	120.0°
C6	C3	C4	H3	121.8°	120.0°
C6	C3	C2	N1	85.6°	61.2°
C6	C3	C2	H21	39.7°	178.8°
C6	C3	C2	H22	149.2°	58.9°
C6	C3	C4	C9	48.0°	180.0°
C6	C3	C4	C5	172.3°	60.0°
C6	C3	C4	H4	70.2°	60.0°
H61	C6	C3	C2	177.7°	54.7°
H61	C6	C3	C4	62.3°	65.4°
H61	C6	C3	H3	58.3°	174.6°
H62	C6	C3	C2	72.9°	174.6°
H62	C6	C3	C4	47.2°	54.6°
H62	C6	C3	H3	167.8°	65.4°
C2	C3	C4	H3	119.4°	120.0°
C3	C2	N1	H21	125.2°	120.0°
C3	C2	N1	H22	125.3°	120.1°
C3	C2	H21	H22	116.0°	120.0°
C3	C2	N1	HN11	179.9°	174.5°
C3	C2	N1	HN12	54.8°	71.6°
C2	C3	C4	C9	70.8°	60.0°
C2	C3	C4	C5	53.5°	180.0°
C2	C3	C4	H4	171.0°	60.0°
C4	C3	C2	N1	31.8°	58.9°
C4	C3	C2	H21	157.1°	61.1°
C4	C3	C2	H22	93.4°	178.9°
C3	C4	C9	C5	124.5°	120.0°
C3	C4	C9	H4	117.9°	120.0°
C3	C4	C5	H4	117.9°	120.0°
C3	C4	C9	C10	138.1°	174.0°
C3	C4	C9	H91	12.8°	65.9°
C3	C4	C9	H92	96.6°	54.1°
C3	C4	C5	C11	91.1°	54.9°
C3	C4	C5	H51	34.2°	174.9°
C3	C4	C5	H52	143.6°	65.1°
H3	C3	C2	N1	152.6°	178.9°
H3	C3	C2	H21	82.2°	58.9°
H3	C3	C2	H22	27.3°	61.1°
H3	C3	C4	C9	169.9°	60.0°
H3	C3	C4	C5	65.9°	60.0°
H3	C3	C4	H4	51.6°	180.0°
N1	C2	H21	H22	116.1°	119.9°
C2	N1	HN11	HN12	125.2°	113.8°
H21	C2	N1	HN11	54.7°	65.4°
H21	C2	N1	HN12	70.5°	48.4°
H22	C2	N1	HN11	54.8°	54.5°
H22	C2	N1	HN12	180.0°	168.3°
C9	C4	C5	H4	118.2°	120.0°
C4	C9	C10	H91	125.2°	120.1°
C4	C9	C10	H92	125.3°	120.0°
C4	C9	H91	H92	111.8°	120.0°
C4	C9	C10	O1	26.5°	6.8°
C4	C9	C10	O2	150.8°	173.1°
C9	C4	C5	C11	32.8°	65.1°
C9	C4	C5	H51	158.0°	54.9°
C9	C4	C5	H52	92.5°	174.9°
C5	C4	C9	C10	97.4°	66.0°
C5	C4	C9	H91	137.3°	54.1°
C5	C4	C9	H92	27.9°	174.1°
C4	C5	C11	H51	125.2°	120.0°
C4	C5	C11	H52	125.2°	120.0°
C4	C5	H51	H52	117.9°	120.0°
C4	C5	C11	N12	76.4°	179.0°
C4	C5	C11	H111	48.8°	58.9°
C4	C5	C11	H112	158.3°	61.0°
H4	C4	C9	C10	20.1°	54.0°
H4	C4	C9	H91	105.1°	174.1°
H4	C4	C9	H92	145.5°	65.9°
H4	C4	C5	C11	151.0°	174.9°
H4	C4	C5	H51	83.7°	65.1°
H4	C4	C5	H52	25.7°	54.9°
C10	C9	H91	H92	111.8°	119.9°
C9	C10	O1	O2	177.3°	179.9°
C9	C10	O2	HO2	179.9°	180.0°
H91	C9	C10	O1	151.8°	126.9°
H91	C9	C10	O2	25.6°	53.0°
H92	C9	C10	O1	98.8°	113.2°
H92	C9	C10	O2	83.8°	66.9°
O1	C10	O2	HO2	2.5°	0.1°
C11	C5	H51	H52	118.0°	120.0°
C5	C11	N12	H111	125.2°	120.0°
C5	C11	N12	H112	125.2°	120.1°
C5	C11	H111	H112	116.7°	120.0°
C5	C11	N12	H121	179.9°	179.9°
C5	C11	N12	H122	54.8°	66.3°
H51	C5	C11	N12	158.4°	58.9°
H51	C5	C11	H111	76.4°	61.1°
H51	C5	C11	H112	33.1°	179.0°
H52	C5	C11	N12	48.8°	61.1°
H52	C5	C11	H111	174.1°	178.9°
H52	C5	C11	H112	76.5°	59.0°
N12	C11	H111	H112	116.8°	120.0°
C11	N12	H121	H122	125.2°	113.7°
H111	C11	N12	H121	54.7°	60.0°
H111	C11	N12	H122	70.5°	173.7°
H112	C11	N12	H121	54.8°	60.0°
H112	C11	N12	H122	180.0°	53.8°

Definition date:	2003-07-01
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1PV8