MPE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O9	C7	doub	1.21Å	1.22Å
C7	O8	sing	1.34Å	1.22Å
C7	C6	sing	1.51Å	1.50Å
O8	H8	sing	0.97Å	0.95Å
C6	N5	sing	1.47Å	1.44Å
C6	C10	sing	1.51Å	1.48Å
C6	H6	sing	1.09Å	1.11Å
N5	O4	sing	1.46Å	1.43Å
N5	H5	sing	1.01Å	1.02Å
O4	C3	sing	1.43Å	1.42Å
C3	C2	sing	1.53Å	1.52Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.11Å
C2	S1	sing	1.81Å	1.80Å
C2	H21	sing	1.09Å	1.11Å
C2	H22	sing	1.09Å	1.11Å
S1	H1	sing	1.34Å	0.95Å
C10	C11	doub	1.34Å	1.38Å	Aromatic
C10	C14	sing	1.46Å	1.47Å	Aromatic
C11	N12	sing	1.37Å	1.37Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
N12	C13	sing	1.38Å	1.36Å	Aromatic
N12	H12	sing	0.97Å	1.02Å
C13	C15	sing	1.39Å	1.39Å	Aromatic
C13	C14	doub	1.41Å	1.48Å	Aromatic
C15	C16	doub	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C14	C18	sing	1.40Å	1.39Å	Aromatic
C18	C17	doub	1.37Å	1.39Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C17	C16	sing	1.39Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C16	H16	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	C7	O8	119.9°	120.0°
O9	C7	C6	119.3°	120.1°
O8	C7	C6	120.9°	120.0°
C7	O8	H8	119.8°	120.0°
C7	C6	N5	108.5°	109.5°
C7	C6	C10	111.2°	109.5°
C7	C6	H6	109.0°	109.4°
N5	C6	C10	109.3°	109.5°
N5	C6	H6	110.7°	109.5°
C6	N5	O4	120.4°	106.7°
C6	N5	H5	108.3°	106.7°
C10	C6	H6	108.1°	109.4°
C6	C10	C11	124.2°	126.4°
C6	C10	C14	124.5°	126.5°
O4	N5	H5	108.3°	106.7°
N5	O4	C3	119.3°	106.8°
O4	C3	C2	107.5°	109.5°
O4	C3	H31	112.9°	109.4°
O4	C3	H32	112.9°	109.5°
C2	C3	H31	112.9°	109.5°
C2	C3	H32	113.0°	109.5°
C3	C2	S1	111.3°	109.5°
C3	C2	H21	111.6°	109.5°
C3	C2	H22	111.6°	109.5°
H31	C3	H32	97.6°	109.4°
S1	C2	H21	111.6°	109.4°
S1	C2	H22	111.5°	109.5°
C2	S1	H1	111.3°	100.0°
H21	C2	H22	98.8°	109.5°
C11	C10	C14	111.3°	107.0°
C10	C11	N12	106.3°	109.9°
C10	C11	H11	127.2°	125.1°
C10	C14	C13	101.1°	106.1°
C10	C14	C18	137.9°	134.0°
N12	C11	H11	126.5°	125.0°
C11	N12	C13	112.8°	109.8°
C11	N12	H12	124.0°	125.1°
C13	N12	H12	123.3°	125.1°
N12	C13	C15	133.4°	133.5°
N12	C13	C14	108.5°	107.1°
C15	C13	C14	118.1°	119.3°
C13	C15	C16	119.8°	119.8°
C13	C15	H15	119.9°	120.1°
C13	C14	C18	121.0°	119.9°
C16	C15	H15	120.4°	120.1°
C15	C16	C17	121.4°	120.6°
C15	C16	H16	119.2°	119.7°
C14	C18	C17	118.5°	119.8°
C14	C18	H18	120.6°	120.1°
C17	C18	H18	120.9°	120.1°
C18	C17	C16	121.3°	120.5°
C18	C17	H17	119.2°	119.8°
C16	C17	H17	119.6°	119.7°
C17	C16	H16	119.3°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	C7	O8	C6	179.2°	179.9°
O9	C7	O8	H8	179.9°	0.0°
O9	C7	C6	N5	35.3°	150.0°
O9	C7	C6	C10	85.0°	89.9°
O9	C7	C6	H6	155.9°	30.0°
O8	C7	C6	N5	144.0°	30.1°
O8	C7	C6	C10	95.7°	90.0°
O8	C7	C6	H6	23.3°	150.1°
C6	C7	O8	H8	0.7°	180.0°
C7	C6	N5	C10	121.5°	120.0°
C7	C6	N5	H6	119.5°	120.0°
C7	C6	C10	H6	119.6°	119.9°
C7	C6	N5	O4	141.8°	89.9°
C7	C6	N5	H5	16.5°	156.2°
C7	C6	C10	C11	14.1°	90.1°
C7	C6	C10	C14	166.1°	90.3°
N5	C6	C10	H6	120.6°	120.0°
C6	N5	O4	H5	125.3°	113.8°
C6	N5	O4	C3	97.9°	180.0°
N5	C6	C10	C11	133.9°	30.0°
N5	C6	C10	C14	46.3°	149.7°
C10	C6	N5	O4	96.7°	150.0°
C10	C6	N5	H5	138.0°	36.2°
C6	C10	C11	C14	179.8°	179.7°
C6	C10	C11	N12	179.9°	179.9°
C6	C10	C11	H11	0.1°	0.1°
C6	C10	C14	C13	179.8°	179.9°
C6	C10	C14	C18	0.1°	0.7°
H6	C6	N5	O4	22.3°	30.1°
H6	C6	N5	H5	103.0°	83.8°
H6	C6	C10	C11	105.5°	150.0°
H6	C6	C10	C14	74.3°	29.7°
N5	O4	C3	C2	138.6°	180.0°
N5	O4	C3	H31	96.1°	60.0°
N5	O4	C3	H32	13.4°	59.9°
H5	N5	O4	C3	27.4°	66.2°
O4	C3	C2	H31	125.2°	120.0°
O4	C3	C2	H32	125.3°	120.1°
O4	C3	H31	H32	118.9°	120.0°
O4	C3	C2	S1	110.0°	180.0°
O4	C3	C2	H21	124.7°	60.0°
O4	C3	C2	H22	15.2°	60.0°
C2	C3	H31	H32	118.9°	120.0°
C3	C2	S1	H21	125.3°	120.0°
C3	C2	S1	H22	125.2°	120.0°
C3	C2	H21	H22	117.5°	120.0°
C3	C2	S1	H1	180.0°	180.0°
H31	C3	C2	S1	15.1°	60.0°
H31	C3	C2	H21	110.2°	180.0°
H31	C3	C2	H22	140.4°	60.0°
H32	C3	C2	S1	124.7°	59.9°
H32	C3	C2	H21	0.6°	60.0°
H32	C3	C2	H22	110.1°	180.0°
S1	C2	H21	H22	117.4°	120.0°
H21	C2	S1	H1	54.7°	60.0°
H22	C2	S1	H1	54.7°	60.0°
C10	C11	N12	H11	180.0°	180.0°
C10	C11	N12	C13	0.1°	0.0°
C10	C11	N12	H12	179.9°	180.0°
C11	C10	C14	C13	0.0°	0.4°
C11	C10	C14	C18	179.9°	179.6°
C14	C10	C11	N12	0.1°	0.2°
C14	C10	C11	H11	180.0°	179.8°
C10	C14	C13	N12	0.1°	0.4°
C10	C14	C13	C15	179.9°	179.9°
C10	C14	C13	C18	179.9°	179.3°
C10	C14	C18	C17	179.8°	179.6°
C10	C14	C18	H18	0.2°	0.6°
C11	N12	C13	H12	180.0°	180.0°
C11	N12	C13	C15	179.9°	179.9°
C11	N12	C13	C14	0.1°	0.3°
H11	C11	N12	C13	179.9°	180.0°
H11	C11	N12	H12	0.1°	0.0°
N12	C13	C15	C14	180.0°	179.6°
N12	C13	C15	C16	180.0°	180.0°
N12	C13	C15	H15	0.0°	0.1°
N12	C13	C14	C18	180.0°	179.7°
H12	N12	C13	C15	0.1°	0.1°
H12	N12	C13	C14	179.9°	179.7°
C13	C15	C16	H15	180.0°	179.9°
C15	C13	C14	C18	0.0°	0.6°
C13	C15	C16	C17	0.2°	0.1°
C13	C15	C16	H16	179.8°	179.9°
C14	C13	C15	C16	0.1°	0.3°
C14	C13	C15	H15	179.9°	179.8°
C13	C14	C18	C17	0.3°	0.5°
C13	C14	C18	H18	179.7°	179.7°
C15	C16	C17	C18	0.5°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	H17	179.5°	179.9°
H15	C15	C16	C17	179.9°	179.9°
H15	C15	C16	H16	0.2°	0.1°
C14	C18	C17	H18	180.0°	179.8°
C14	C18	C17	C16	0.5°	0.2°
C14	C18	C17	H17	179.5°	179.7°
C18	C17	C16	H17	180.0°	179.9°
C18	C17	C16	H16	179.5°	180.0°
H18	C18	C17	C16	179.5°	180.0°
H18	C18	C17	H17	0.5°	0.1°
H17	C17	C16	H16	0.5°	0.1°

Definition date:	2002-07-03
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1M4A