CPJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O31	C29	sing	1.34Å	1.25Å
O31	H31	sing	0.97Å	0.95Å
C29	O30	doub	1.21Å	1.25Å
C29	C26	sing	1.51Å	1.51Å
C26	O27	sing	1.43Å	1.44Å
C26	C32	sing	1.53Å	1.53Å
C26	O25	sing	1.43Å	1.44Å
O27	C28	sing	1.43Å	1.43Å
C28	C23	sing	1.53Å	1.52Å
C28	H281	sing	1.09Å	1.11Å
C28	H282	sing	1.09Å	1.12Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.11Å
C32	H323	sing	1.09Å	1.11Å
O25	C24	sing	1.43Å	1.43Å
C24	C23	sing	1.53Å	1.52Å
C24	H241	sing	1.09Å	1.11Å
C24	H242	sing	1.09Å	1.11Å
C23	O22	sing	1.45Å	1.42Å
C23	H23	sing	1.09Å	1.12Å
O22	C20	sing	1.35Å	1.46Å
C20	O21	doub	1.22Å	1.23Å
C20	N17	sing	1.35Å	1.34Å
N17	C16	sing	1.47Å	1.45Å
N17	H17	sing	0.97Å	1.02Å
C16	C15	sing	1.53Å	1.52Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.12Å
C15	N14	sing	1.47Å	1.45Å
C15	H151	sing	1.09Å	1.11Å
C15	H152	sing	1.09Å	1.12Å
N14	C12	sing	1.35Å	1.33Å
N14	H14	sing	0.97Å	1.02Å
C12	O13	doub	1.22Å	1.23Å
C12	O11	sing	1.35Å	1.45Å
O11	C3	sing	1.45Å	1.43Å
C3	C2	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.53Å
C3	H3	sing	1.09Å	1.12Å
C2	O1	sing	1.43Å	1.43Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.11Å
O1	C6	sing	1.43Å	1.44Å
C4	O5	sing	1.43Å	1.43Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.12Å
O5	C6	sing	1.43Å	1.44Å
C6	C10	sing	1.53Å	1.53Å
C6	C7	sing	1.51Å	1.50Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C10	H103	sing	1.09Å	1.11Å
C7	O8	sing	1.34Å	1.25Å
C7	O9	doub	1.21Å	1.25Å
O8	HO8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C29	O31	H31	122.4°	120.0°
O31	C29	O30	122.5°	120.0°
O31	C29	C26	118.9°	120.0°
O30	C29	C26	118.6°	120.0°
C29	C26	O27	108.6°	109.4°
C29	C26	C32	107.7°	109.3°
C29	C26	O25	108.1°	109.2°
O27	C26	C32	110.3°	109.3°
O27	C26	O25	111.9°	110.3°
C26	O27	C28	115.6°	107.2°
C32	C26	O25	110.2°	109.3°
C26	C32	H321	107.7°	109.4°
C26	C32	H322	112.9°	109.5°
C26	C32	H323	112.9°	109.4°
C26	O25	C24	116.1°	107.2°
O27	C28	C23	109.5°	109.1°
O27	C28	H281	112.3°	109.6°
O27	C28	H282	112.2°	109.5°
C23	C28	H281	112.2°	109.5°
C23	C28	H282	112.2°	109.5°
C28	C23	C24	107.7°	108.8°
C28	C23	O22	107.1°	109.6°
C28	C23	H23	111.9°	109.5°
H281	C28	H282	98.2°	109.6°
H321	C32	H322	112.9°	109.5°
H321	C32	H323	112.8°	109.5°
H322	C32	H323	97.6°	109.5°
O25	C24	C23	109.1°	109.1°
O25	C24	H241	112.4°	109.5°
O25	C24	H242	112.4°	109.5°
C23	C24	H241	112.3°	109.5°
C23	C24	H242	112.3°	109.6°
C24	C23	O22	108.5°	109.6°
C24	C23	H23	110.5°	109.6°
H241	C24	H242	98.0°	109.6°
O22	C23	H23	111.1°	109.7°
C23	O22	C20	114.2°	120.0°
O22	C20	O21	120.0°	120.0°
O22	C20	N17	115.9°	120.0°
O21	C20	N17	124.1°	120.0°
C20	N17	C16	123.6°	120.0°
C20	N17	H17	113.9°	120.0°
C16	N17	H17	122.6°	120.0°
N17	C16	C15	110.5°	109.4°
N17	C16	H161	111.9°	109.5°
N17	C16	H162	111.9°	109.4°
C15	C16	H161	111.8°	109.5°
C15	C16	H162	111.8°	109.5°
C16	C15	N14	112.8°	109.4°
C16	C15	H151	111.0°	109.5°
C16	C15	H152	111.0°	109.4°
H161	C16	H162	98.6°	109.5°
N14	C15	H151	111.0°	109.5°
N14	C15	H152	111.0°	109.5°
C15	N14	C12	120.0°	120.0°
C15	N14	H14	124.2°	120.0°
H151	C15	H152	99.3°	109.5°
C12	N14	H14	115.7°	120.0°
N14	C12	O13	123.0°	120.0°
N14	C12	O11	117.2°	120.0°
O13	C12	O11	119.8°	120.0°
C12	O11	C3	111.5°	120.0°
O11	C3	C2	109.7°	109.6°
O11	C3	C4	108.3°	109.6°
O11	C3	H3	110.2°	109.6°
C2	C3	C4	109.7°	108.8°
C2	C3	H3	108.8°	109.6°
C3	C2	O1	109.3°	109.1°
C3	C2	H21	112.3°	109.5°
C3	C2	H22	112.2°	109.6°
C4	C3	H3	110.1°	109.7°
C3	C4	O5	109.4°	109.1°
C3	C4	H41	112.3°	109.5°
C3	C4	H42	112.3°	109.5°
O1	C2	H21	112.2°	109.5°
O1	C2	H22	112.3°	109.6°
C2	O1	C6	115.3°	107.1°
H21	C2	H22	98.2°	109.6°
O1	C6	O5	111.6°	110.3°
O1	C6	C10	111.3°	109.4°
O1	C6	C7	106.3°	109.3°
O5	C4	H41	112.2°	109.5°
O5	C4	H42	112.2°	109.5°
C4	O5	C6	114.8°	107.1°
H41	C4	H42	98.2°	109.6°
O5	C6	C10	110.6°	109.3°
O5	C6	C7	109.3°	109.2°
C10	C6	C7	107.7°	109.3°
C6	C10	H101	111.3°	109.5°
C6	C10	H102	111.6°	109.5°
C6	C10	H103	111.6°	109.4°
C6	C7	O8	119.7°	120.0°
C6	C7	O9	117.4°	120.0°
H101	C10	H102	111.5°	109.5°
H101	C10	H103	111.5°	109.4°
H102	C10	H103	98.9°	109.5°
O8	C7	O9	122.9°	120.0°
C7	O8	HO8	119.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O31	C29	O30	C26	179.2°	180.0°
O31	C29	C26	O27	43.9°	174.7°
O31	C29	C26	C32	75.5°	55.0°
O31	C29	C26	O25	165.4°	64.5°
H31	O31	C29	O30	179.9°	0.0°
H31	O31	C29	C26	0.9°	180.0°
O30	C29	C26	O27	136.9°	5.4°
O30	C29	C26	C32	103.6°	125.0°
O30	C29	C26	O25	15.4°	115.5°
C29	C26	O27	C32	117.8°	119.6°
C29	C26	O27	O25	119.2°	120.1°
C29	C26	C32	O25	117.7°	119.4°
C29	C26	O27	C28	167.3°	170.2°
C29	C26	C32	H321	180.0°	60.1°
C29	C26	C32	H322	54.8°	60.0°
C29	C26	C32	H323	54.8°	180.0°
C29	C26	O25	C24	167.8°	170.1°
O27	C26	C32	O25	124.0°	120.9°
C26	O27	C28	C23	54.8°	60.8°
C26	O27	C28	H281	179.9°	179.3°
C26	O27	C28	H282	70.4°	59.1°
O27	C26	C32	H321	61.7°	59.6°
O27	C26	C32	H322	63.6°	179.6°
O27	C26	C32	H323	173.1°	60.3°
O27	C26	O25	C24	48.3°	69.7°
C32	C26	O27	C28	74.9°	50.5°
C26	C32	H321	H322	125.3°	120.0°
C26	C32	H321	H323	125.2°	119.9°
C26	C32	H322	H323	118.8°	120.0°
C32	C26	O25	C24	74.7°	50.6°
O25	C26	O27	C28	48.1°	69.7°
O25	C26	C32	H321	62.3°	179.5°
O25	C26	C32	H322	172.4°	59.5°
O25	C26	C32	H323	62.9°	60.5°
C26	O25	C24	C23	55.0°	60.8°
C26	O25	C24	H241	70.3°	179.3°
C26	O25	C24	H242	179.8°	59.1°
O27	C28	C23	H281	125.3°	120.0°
O27	C28	C23	H282	125.3°	119.9°
O27	C28	H281	H282	118.2°	120.2°
O27	C28	C23	C24	58.6°	54.5°
O27	C28	C23	O22	57.9°	65.2°
O27	C28	C23	H23	179.8°	174.3°
C23	C28	H281	H282	118.1°	120.1°
C28	C23	C24	O25	58.3°	54.5°
C28	C23	C24	O22	115.6°	119.8°
C28	C23	C24	H23	122.5°	119.8°
C28	C23	C24	H241	67.0°	174.4°
C28	C23	C24	H242	176.4°	65.3°
C28	C23	O22	H23	122.4°	120.3°
C28	C23	O22	C20	83.2°	150.0°
H281	C28	C23	C24	176.1°	174.5°
H281	C28	C23	O22	67.4°	54.7°
H281	C28	C23	H23	54.5°	65.7°
H282	C28	C23	C24	66.7°	65.3°
H282	C28	C23	O22	176.8°	174.9°
H282	C28	C23	H23	54.9°	54.4°
H321	C32	H322	H323	118.8°	120.0°
O25	C24	C23	H241	125.3°	119.9°
O25	C24	C23	H242	125.3°	119.9°
O25	C24	H241	H242	118.3°	120.2°
O25	C24	C23	O22	57.2°	65.2°
O25	C24	C23	H23	179.2°	174.3°
C23	C24	H241	H242	118.2°	120.2°
C24	C23	O22	H23	121.6°	120.4°
C24	C23	O22	C20	160.8°	90.7°
H241	C24	C23	O22	177.5°	54.6°
H241	C24	C23	H23	55.5°	65.8°
H242	C24	C23	O22	68.1°	174.9°
H242	C24	C23	H23	53.9°	54.4°
C23	O22	C20	O21	1.1°	0.0°
C23	O22	C20	N17	179.2°	180.0°
H23	C23	O22	C20	39.2°	29.7°
O22	C20	O21	N17	179.6°	180.0°
O22	C20	N17	C16	179.7°	180.0°
O22	C20	N17	H17	0.2°	0.0°
O21	C20	N17	C16	0.1°	0.0°
O21	C20	N17	H17	179.9°	180.0°
C20	N17	C16	H17	180.0°	180.0°
C20	N17	C16	C15	71.7°	180.0°
C20	N17	C16	H161	163.0°	60.1°
C20	N17	C16	H162	53.5°	60.0°
N17	C16	C15	H161	125.3°	120.0°
N17	C16	C15	H162	125.3°	119.9°
N17	C16	H161	H162	117.8°	120.0°
N17	C16	C15	N14	177.3°	180.0°
N17	C16	C15	H151	52.0°	60.0°
N17	C16	C15	H152	57.4°	60.0°
H17	N17	C16	C15	108.2°	0.0°
H17	N17	C16	H161	17.0°	120.0°
H17	N17	C16	H162	126.5°	120.0°
C15	C16	H161	H162	117.7°	120.0°
C16	C15	N14	H151	125.3°	120.0°
C16	C15	N14	H152	125.3°	119.9°
C16	C15	H151	H152	116.9°	120.0°
C16	C15	N14	C12	119.8°	180.0°
C16	C15	N14	H14	60.2°	0.0°
H161	C16	C15	N14	57.4°	60.0°
H161	C16	C15	H151	177.3°	180.0°
H161	C16	C15	H152	67.8°	59.9°
H162	C16	C15	N14	52.1°	60.1°
H162	C16	C15	H151	73.2°	59.9°
H162	C16	C15	H152	177.3°	180.0°
N14	C15	H151	H152	116.8°	120.1°
C15	N14	C12	H14	180.0°	180.0°
C15	N14	C12	O13	0.6°	0.0°
C15	N14	C12	O11	179.3°	180.0°
H151	C15	N14	C12	114.9°	60.1°
H151	C15	N14	H14	65.1°	120.0°
H152	C15	N14	C12	5.5°	60.0°
H152	C15	N14	H14	174.5°	120.0°
N14	C12	O13	O11	179.9°	179.9°
N14	C12	O11	C3	179.7°	180.0°
H14	N14	C12	O13	179.5°	180.0°
H14	N14	C12	O11	0.6°	0.1°
O13	C12	O11	C3	0.2°	0.0°
C12	O11	C3	C2	106.5°	150.0°
C12	O11	C3	C4	133.8°	90.7°
C12	O11	C3	H3	13.3°	29.7°
O11	C3	C2	C4	118.9°	119.8°
O11	C3	C2	H3	120.6°	120.2°
O11	C3	C4	H3	120.6°	120.3°
O11	C3	C2	O1	64.0°	174.4°
O11	C3	C2	H21	170.8°	65.8°
O11	C3	C2	H22	61.3°	54.4°
O11	C3	C4	O5	64.5°	174.4°
O11	C3	C4	H41	60.8°	54.5°
O11	C3	C4	H42	170.2°	65.7°
C2	C3	C4	H3	119.7°	119.9°
C3	C2	O1	H21	125.2°	119.9°
C3	C2	O1	H22	125.2°	119.9°
C3	C2	H21	H22	118.2°	120.2°
C3	C2	O1	C6	54.6°	60.9°
C2	C3	C4	O5	55.2°	54.6°
C2	C3	C4	H41	179.5°	65.3°
C2	C3	C4	H42	70.1°	174.5°
C4	C3	C2	O1	54.9°	54.6°
C4	C3	C2	H21	70.3°	174.5°
C4	C3	C2	H22	179.8°	65.3°
C3	C4	O5	H41	125.3°	119.9°
C3	C4	O5	H42	125.3°	119.9°
C3	C4	H41	H42	118.2°	120.2°
C3	C4	O5	C6	54.8°	60.8°
H3	C3	C2	O1	175.4°	65.4°
H3	C3	C2	H21	50.2°	54.5°
H3	C3	C2	H22	59.3°	174.7°
H3	C3	C4	O5	174.9°	65.3°
H3	C3	C4	H41	59.8°	174.8°
H3	C3	C4	H42	49.7°	54.6°
O1	C2	H21	H22	118.2°	120.2°
C2	O1	C6	O5	52.5°	69.8°
C2	O1	C6	C10	71.5°	50.5°
C2	O1	C6	C7	171.5°	170.2°
H21	C2	O1	C6	70.7°	179.3°
H22	C2	O1	C6	179.8°	59.1°
O1	C6	O5	C4	52.5°	69.8°
O1	C6	O5	C10	124.4°	120.3°
O1	C6	O5	C7	117.2°	120.1°
O1	C6	C10	C7	116.1°	119.7°
O1	C6	C10	H101	180.0°	60.3°
O1	C6	C10	H102	54.8°	179.6°
O1	C6	C10	H103	54.8°	59.6°
O1	C6	C7	O8	137.6°	175.1°
O1	C6	C7	O9	42.7°	5.0°
O5	C4	H41	H42	118.1°	120.2°
C4	O5	C6	C10	71.9°	50.5°
C4	O5	C6	C7	169.7°	170.1°
H41	C4	O5	C6	179.9°	59.1°
H42	C4	O5	C6	70.5°	179.3°
O5	C6	C10	C7	119.3°	119.5°
O5	C6	C10	H101	55.4°	60.5°
O5	C6	C10	H102	69.8°	59.5°
O5	C6	C10	H103	179.3°	179.6°
O5	C6	C7	O8	17.1°	64.2°
O5	C6	C7	O9	163.2°	115.7°
C6	C10	H101	H102	125.2°	120.0°
C6	C10	H101	H103	125.3°	119.9°
C6	C10	H102	H103	117.5°	120.0°
C10	C6	C7	O8	103.0°	55.4°
C10	C6	C7	O9	76.7°	124.7°
C7	C6	C10	H101	63.9°	180.0°
C7	C6	C10	H102	170.9°	59.9°
C7	C6	C10	H103	61.3°	60.1°
C6	C7	O8	O9	179.7°	179.9°
C6	C7	O8	HO8	180.0°	180.0°
H101	C10	H102	H103	117.4°	120.0°
O9	C7	O8	HO8	0.3°	0.1°

Definition date:	2005-06-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2A3W