PGG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	O1	sing	1.36Å	1.39Å
C2	C3	sing	1.36Å	1.40Å	Aromatic
C2	H21	sing	1.08Å	1.10Å
C3	C4	doub	1.41Å	1.39Å	Aromatic
C3	H31	sing	1.08Å	1.10Å
C4	C5	sing	1.41Å	1.42Å	Aromatic
C4	N1	sing	1.34Å	1.48Å
C5	C6	doub	1.36Å	1.40Å	Aromatic
C5	H51	sing	1.08Å	1.10Å
C6	H61	sing	1.08Å	1.10Å
P1	O1	sing	1.61Å	1.63Å
P1	O2	sing	1.61Å	1.43Å
P1	O3	doub	1.48Å	1.45Å
P1	C8	sing	1.82Å	1.74Å
O2	HO21	sing	0.97Å	0.95Å
C8	C9	sing	1.53Å	1.51Å
C8	H81	sing	1.09Å	1.11Å
C8	H82	sing	1.09Å	1.12Å
C9	C10	sing	1.53Å	1.52Å
C9	H91	sing	1.09Å	1.12Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	sing	1.51Å	1.51Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.12Å
C11	N2	sing	1.35Å	1.35Å
C11	O6	doub	1.21Å	1.26Å
N2	C12	sing	1.46Å	1.33Å
N2	HN21	sing	0.97Å	1.02Å
C12	C13	sing	1.51Å	1.55Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C13	O7	sing	1.34Å	1.25Å
C13	O8	doub	1.21Å	1.25Å
O7	HO71	sing	0.97Å	0.95Å
N1	O4	doub	1.22Å	1.25Å
N1	O5	sing	1.22Å	1.22Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	124.4°	120.3°
C2	C1	O1	117.3°	119.8°
C1	C2	C3	118.4°	120.2°
C1	C2	H21	120.7°	119.9°
C6	C1	O1	118.3°	119.9°
C1	C6	C5	116.5°	120.2°
C1	C6	H61	121.6°	119.9°
C1	O1	P1	119.2°	106.8°
C3	C2	H21	120.9°	119.9°
C2	C3	C4	119.2°	119.8°
C2	C3	H31	120.6°	120.1°
C4	C3	H31	120.2°	120.1°
C3	C4	C5	120.9°	119.7°
C3	C4	N1	119.6°	120.2°
C5	C4	N1	119.5°	120.2°
C4	C5	C6	120.7°	119.8°
C4	C5	H51	120.5°	120.1°
C4	N1	O4	122.4°	120.0°
C4	N1	O5	117.9°	120.0°
C6	C5	H51	118.9°	120.1°
C5	C6	H61	121.9°	119.9°
O1	P1	O2	107.0°	109.5°
O1	P1	O3	107.5°	109.4°
O1	P1	C8	104.7°	109.4°
O2	P1	O3	117.3°	109.5°
O2	P1	C8	110.6°	109.5°
P1	O2	HO21	106.9°	106.8°
O3	P1	C8	109.1°	109.4°
P1	C8	C9	115.9°	109.5°
P1	C8	H81	109.9°	109.4°
P1	C8	H82	109.9°	109.5°
C9	C8	H81	109.9°	109.5°
C9	C8	H82	109.8°	109.6°
C8	C9	C10	106.2°	109.5°
C8	C9	H91	113.4°	109.4°
C8	C9	H92	113.5°	109.5°
H81	C8	H82	100.3°	109.4°
C10	C9	H91	113.4°	109.5°
C10	C9	H92	113.4°	109.5°
C9	C10	C11	114.8°	109.5°
C9	C10	H101	110.3°	109.4°
C9	C10	H102	110.2°	109.5°
H91	C9	H92	97.0°	109.5°
C11	C10	H101	110.3°	109.5°
C11	C10	H102	110.3°	109.5°
C10	C11	N2	117.0°	120.0°
C10	C11	O6	119.0°	120.0°
H101	C10	H102	100.0°	109.5°
N2	C11	O6	124.0°	120.0°
C11	N2	C12	123.6°	120.1°
C11	N2	HN21	118.9°	120.0°
C12	N2	HN21	117.5°	120.0°
N2	C12	C13	113.3°	109.5°
N2	C12	H121	110.9°	109.5°
N2	C12	H122	110.8°	109.5°
C13	C12	H121	110.8°	109.4°
C13	C12	H122	110.8°	109.5°
C12	C13	O7	118.1°	120.0°
C12	C13	O8	119.5°	120.0°
H121	C12	H122	99.5°	109.5°
O7	C13	O8	118.8°	120.0°
C13	O7	HO71	118.2°	120.0°
O4	N1	O5	119.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	O1	178.2°	179.7°
C1	C2	C3	H21	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H31	179.8°	180.0°
C2	C1	C6	C5	0.5°	0.5°
C2	C1	C6	H61	179.5°	179.9°
C2	C1	O1	P1	72.8°	90.0°
C6	C1	C2	C3	0.4°	0.3°
C6	C1	C2	H21	179.6°	179.8°
C1	C6	C5	C4	0.1°	0.5°
C1	C6	C5	H61	180.0°	179.6°
C1	C6	C5	H51	179.9°	179.8°
C6	C1	O1	P1	105.5°	90.3°
O1	C1	C2	C3	177.8°	180.0°
O1	C1	C2	H21	2.2°	0.1°
O1	C1	C6	C5	177.7°	179.8°
O1	C1	C6	H61	2.3°	0.2°
C1	O1	P1	O2	61.9°	60.0°
C1	O1	P1	O3	64.8°	60.1°
C1	O1	P1	C8	179.3°	180.0°
C2	C3	C4	H31	179.9°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C4	N1	177.3°	180.0°
H21	C2	C3	C4	179.9°	179.9°
H21	C2	C3	H31	0.2°	0.1°
C3	C4	C5	N1	177.8°	180.0°
C3	C4	C5	C6	0.4°	0.2°
C3	C4	C5	H51	179.6°	180.0°
C3	C4	N1	O4	2.7°	180.0°
C3	C4	N1	O5	176.1°	0.0°
H31	C3	C4	C5	179.4°	180.0°
H31	C3	C4	N1	2.7°	0.0°
C4	C5	C6	H51	180.0°	179.8°
C4	C5	C6	H61	179.9°	180.0°
C5	C4	N1	O4	179.4°	0.1°
C5	C4	N1	O5	1.8°	180.0°
N1	C4	C5	C6	177.5°	179.8°
N1	C4	C5	H51	2.6°	0.0°
C4	N1	O4	O5	178.8°	179.9°
H51	C5	C6	H61	0.1°	0.2°
O1	P1	O2	O3	120.7°	120.0°
O1	P1	O2	C8	113.5°	120.0°
O1	P1	O3	C8	113.0°	119.9°
O1	P1	O2	HO21	180.0°	60.0°
O1	P1	C8	C9	58.6°	180.0°
O1	P1	C8	H81	176.1°	60.0°
O1	P1	C8	H82	66.6°	59.9°
O2	P1	O3	C8	126.6°	120.0°
O2	P1	C8	C9	56.3°	59.9°
O2	P1	C8	H81	69.0°	60.0°
O2	P1	C8	H82	178.5°	180.0°
O3	P1	O2	HO21	59.3°	180.0°
O3	P1	C8	C9	173.4°	60.1°
O3	P1	C8	H81	61.4°	179.9°
O3	P1	C8	H82	48.2°	60.0°
C8	P1	O2	HO21	66.5°	60.0°
P1	C8	C9	H81	125.3°	119.9°
P1	C8	C9	H82	125.2°	120.1°
P1	C8	H81	H82	115.7°	120.0°
P1	C8	C9	C10	176.9°	180.0°
P1	C8	C9	H91	57.8°	60.1°
P1	C8	C9	H92	51.7°	59.9°
C9	C8	H81	H82	115.6°	120.1°
C8	C9	C10	H91	125.3°	119.9°
C8	C9	C10	H92	125.3°	120.1°
C8	C9	H91	H92	119.4°	120.0°
C8	C9	C10	C11	170.1°	180.0°
C8	C9	C10	H101	64.6°	60.1°
C8	C9	C10	H102	44.8°	59.9°
H81	C8	C9	C10	51.7°	60.0°
H81	C8	C9	H91	176.9°	180.0°
H81	C8	C9	H92	73.6°	60.0°
H82	C8	C9	C10	57.8°	59.9°
H82	C8	C9	H91	67.5°	60.0°
H82	C8	C9	H92	176.9°	180.0°
C10	C9	H91	H92	119.3°	120.1°
C9	C10	C11	H101	125.3°	120.0°
C9	C10	C11	H102	125.2°	120.0°
C9	C10	H101	H102	116.1°	120.0°
C9	C10	C11	N2	98.5°	180.0°
C9	C10	C11	O6	81.4°	0.0°
H91	C9	C10	C11	44.8°	60.1°
H91	C9	C10	H101	170.1°	179.9°
H91	C9	C10	H102	80.4°	59.9°
H92	C9	C10	C11	64.6°	60.0°
H92	C9	C10	H101	60.7°	60.0°
H92	C9	C10	H102	170.2°	180.0°
C11	C10	H101	H102	116.1°	120.0°
C10	C11	N2	O6	179.9°	180.0°
C10	C11	N2	C12	179.7°	180.0°
C10	C11	N2	HN21	0.3°	0.1°
H101	C10	C11	N2	136.2°	60.0°
H101	C10	C11	O6	43.9°	120.0°
H102	C10	C11	N2	26.7°	60.0°
H102	C10	C11	O6	153.4°	120.0°
C11	N2	C12	HN21	180.0°	179.9°
C11	N2	C12	C13	99.0°	180.0°
C11	N2	C12	H121	26.3°	60.0°
C11	N2	C12	H122	135.8°	60.0°
O6	C11	N2	C12	0.2°	0.0°
O6	C11	N2	HN21	179.8°	179.9°
N2	C12	C13	H121	125.3°	120.0°
N2	C12	C13	H122	125.3°	120.1°
N2	C12	H121	H122	116.7°	120.0°
N2	C12	C13	O7	142.8°	180.0°
N2	C12	C13	O8	58.5°	0.0°
HN21	N2	C12	C13	81.0°	0.1°
HN21	N2	C12	H121	153.7°	119.9°
HN21	N2	C12	H122	44.2°	120.1°
C13	C12	H121	H122	116.6°	120.0°
C12	C13	O7	O8	158.8°	180.0°
C12	C13	O7	HO71	180.0°	180.0°
H121	C12	C13	O7	91.9°	60.0°
H121	C12	C13	O8	66.8°	120.0°
H122	C12	C13	O7	17.5°	59.9°
H122	C12	C13	O8	176.2°	120.1°
O8	C13	O7	HO71	21.2°	0.0°

Definition date:	1999-09-13
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1YEI