M76

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C23	doub	1.38Å	1.40Å	Aromatic
C22	C21	sing	1.39Å	1.38Å	Aromatic
O1	C2	doub	1.22Å	1.23Å
C6	C7	doub	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.39Å	1.41Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C21	C20	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C4	N3	sing	1.47Å	1.44Å
C2	N3	sing	1.35Å	1.37Å
C2	C12	sing	1.46Å	1.55Å
C5	C11	doub	1.38Å	1.41Å	Aromatic
C8	F9	sing	1.35Å	1.34Å
C8	C10	doub	1.38Å	1.39Å	Aromatic
C24	C12	sing	1.47Å	1.50Å
C24	C19	doub	1.41Å	1.40Å	Aromatic
C20	C19	sing	1.40Å	1.41Å	Aromatic
C12	C13	doub	1.39Å	1.38Å
C19	C17	sing	1.47Å	1.48Å
C11	C10	sing	1.38Å	1.39Å	Aromatic
C13	O14	sing	1.35Å	1.27Å
C13	N15	sing	1.36Å	1.42Å
C17	N15	sing	1.35Å	1.40Å
C17	O18	doub	1.22Å	1.23Å
N15	O16	sing	1.42Å	1.41Å
N3	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
O16	H9	sing	0.97Å	0.95Å
C20	H10	sing	1.08Å	1.08Å
C21	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å
C23	H13	sing	1.08Å	1.08Å
O14	H8	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C22	C21	120.2°	120.7°
C22	C23	C24	122.4°	119.5°
C23	C22	H12	119.9°	119.7°
C22	C23	H13	118.8°	120.2°
C22	C21	C20	118.9°	120.7°
C22	C21	H11	120.5°	119.6°
C21	C22	H12	119.9°	119.7°
O1	C2	N3	120.8°	120.0°
O1	C2	C12	123.7°	120.0°
C7	C6	C5	120.4°	120.0°
C6	C7	C8	119.4°	120.0°
C7	C6	H4	119.8°	120.0°
C6	C7	H5	120.3°	120.0°
C6	C5	C4	120.5°	120.0°
C6	C5	C11	119.2°	120.0°
C5	C6	H4	119.8°	120.0°
C23	C24	C12	124.0°	121.8°
C23	C24	C19	116.2°	119.9°
C24	C23	H13	118.8°	120.3°
C7	C8	F9	119.4°	120.0°
C7	C8	C10	121.1°	120.0°
C8	C7	H5	120.3°	120.0°
C21	C20	C19	120.7°	119.6°
C21	C20	H10	119.7°	120.2°
C20	C21	H11	120.6°	119.6°
C5	C4	N3	111.7°	109.5°
C4	C5	C11	120.3°	120.0°
C5	C4	H2	108.9°	109.5°
C5	C4	H3	108.9°	109.5°
C4	N3	C2	125.8°	120.0°
C4	N3	H1	117.1°	120.0°
N3	C4	H2	108.9°	109.5°
N3	C4	H3	108.9°	109.5°
N3	C2	C12	115.5°	120.0°
C2	N3	H1	117.1°	120.0°
C2	C12	C24	121.0°	120.6°
C2	C12	C13	119.0°	120.5°
C5	C11	C10	120.4°	120.0°
C5	C11	H7	119.8°	119.9°
F9	C8	C10	119.5°	120.0°
C8	C10	C11	119.5°	120.0°
C8	C10	H6	120.2°	120.0°
C12	C24	C19	119.8°	118.3°
C24	C12	C13	120.0°	118.9°
C24	C19	C20	121.6°	119.6°
C24	C19	C17	120.4°	118.6°
C20	C19	C17	117.9°	121.7°
C19	C20	H10	119.7°	120.2°
C12	C13	O14	127.0°	119.1°
C12	C13	N15	117.9°	121.8°
C19	C17	N15	115.6°	119.9°
C19	C17	O18	116.8°	120.1°
C11	C10	H6	120.3°	120.0°
C10	C11	H7	119.8°	120.1°
O14	C13	N15	115.1°	119.1°
C13	O14	H8	109.5°	117.0°
C13	N15	C17	126.2°	122.5°
C13	N15	O16	120.0°	118.7°
N15	C17	O18	127.6°	120.0°
C17	N15	O16	113.7°	118.8°
N15	O16	H9	109.5°	114.0°
H2	C4	H3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C22	C21	H12	180.0°	179.7°
C22	C23	C24	H13	180.0°	179.8°
C23	C22	C21	C20	0.0°	0.1°
C22	C23	C24	C12	179.9°	179.7°
C22	C23	C24	C19	0.2°	0.5°
C23	C22	C21	H11	180.0°	180.0°
C21	C22	C23	C24	0.1°	0.2°
C22	C21	C20	H11	180.0°	179.9°
C22	C21	C20	C19	0.1°	0.1°
C22	C21	C20	H10	179.9°	180.0°
C21	C22	C23	H13	179.9°	180.0°
O1	C2	N3	C4	1.4°	5.0°
O1	C2	N3	C12	179.7°	179.8°
O1	C2	C12	C24	3.0°	78.7°
O1	C2	C12	C13	177.3°	101.1°
O1	C2	N3	H1	178.5°	175.0°
C7	C6	C5	H4	180.0°	179.9°
C6	C7	C8	H5	180.0°	180.0°
C7	C6	C5	C4	179.5°	180.0°
C7	C6	C5	C11	1.3°	0.2°
C6	C7	C8	F9	179.9°	179.9°
C6	C7	C8	C10	0.4°	0.0°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C4	C11	178.2°	179.8°
C6	C5	C4	N3	118.1°	89.8°
C6	C5	C11	C10	1.3°	0.5°
C6	C5	C4	H2	2.3°	150.2°
C6	C5	C4	H3	121.5°	30.2°
C5	C6	C7	H5	179.6°	180.0°
C6	C5	C11	H7	178.7°	179.7°
C23	C24	C12	C2	0.2°	0.5°
C23	C24	C12	C19	179.6°	179.2°
C23	C24	C19	C20	0.2°	0.5°
C23	C24	C12	C13	179.5°	179.7°
C23	C24	C19	C17	179.7°	179.7°
C24	C23	C22	H12	179.9°	179.9°
C7	C8	F9	C10	179.7°	180.0°
C7	C8	C10	C11	0.4°	0.2°
C8	C7	C6	H4	179.6°	180.0°
C7	C8	C10	H6	179.6°	180.0°
C21	C20	C19	C24	0.1°	0.2°
C21	C20	C19	H10	180.0°	179.9°
C21	C20	C19	C17	179.9°	180.0°
C20	C21	C22	H12	180.0°	179.6°
C5	C4	N3	H2	120.4°	120.0°
C5	C4	N3	H3	120.4°	120.0°
C5	C4	N3	C2	96.6°	180.0°
C4	C5	C11	C10	179.6°	179.8°
C5	C4	N3	H1	83.4°	0.0°
C5	C4	H2	H3	119.0°	120.0°
C4	C5	C6	H4	0.5°	0.0°
C4	C5	C11	H7	0.4°	0.1°
C4	N3	C2	H1	180.0°	179.9°
C4	N3	C2	C12	178.2°	175.2°
N3	C4	C5	C11	60.1°	90.0°
N3	C4	H2	H3	118.9°	120.0°
N3	C2	C12	C24	176.6°	101.6°
N3	C2	C12	C13	3.1°	78.7°
C2	N3	C4	H2	23.8°	60.0°
C2	N3	C4	H3	143.0°	60.0°
C2	C12	C24	C13	179.7°	179.8°
C2	C12	C24	C19	179.9°	179.7°
C2	C12	C13	O14	0.2°	0.1°
C2	C12	C13	N15	180.0°	180.0°
C12	C2	N3	H1	1.8°	4.8°
C5	C11	C10	C8	0.5°	0.5°
C5	C11	C10	H7	180.0°	179.8°
C11	C5	C4	H2	179.5°	30.0°
C11	C5	C4	H3	60.3°	150.0°
C11	C5	C6	H4	178.7°	179.8°
C5	C11	C10	H6	179.5°	179.7°
F9	C8	C10	C11	179.9°	179.8°
F9	C8	C7	H5	0.1°	0.0°
F9	C8	C10	H6	0.1°	0.0°
C8	C10	C11	H6	180.0°	179.8°
C10	C8	C7	H5	179.6°	180.0°
C8	C10	C11	H7	179.5°	179.7°
C12	C24	C19	C20	179.8°	179.7°
C12	C24	C19	C17	0.1°	0.5°
C24	C12	C13	O14	179.5°	179.7°
C24	C12	C13	N15	0.3°	0.2°
C12	C24	C23	H13	0.1°	0.5°
C24	C19	C20	C17	179.9°	179.8°
C19	C24	C12	C13	0.1°	0.5°
C24	C19	C17	N15	0.0°	0.2°
C24	C19	C17	O18	180.0°	179.7°
C24	C19	C20	H10	180.0°	179.7°
C19	C24	C23	H13	179.8°	179.7°
C20	C19	C17	N15	179.9°	180.0°
C20	C19	C17	O18	0.0°	0.1°
C19	C20	C21	H11	179.9°	180.0°
C12	C13	O14	N15	179.8°	180.0°
C12	C13	N15	C17	0.3°	0.1°
C12	C13	N15	O16	179.6°	180.0°
C12	C13	O14	H8	180.0°	180.0°
C19	C17	N15	C13	0.1°	0.1°
C19	C17	N15	O18	179.9°	179.9°
C19	C17	N15	O16	179.8°	180.0°
C17	C19	C20	H10	0.1°	0.1°
O14	C13	N15	C17	179.5°	180.0°
O14	C13	N15	O16	0.5°	0.0°
C13	N15	C17	O16	179.9°	180.0°
C13	N15	C17	O18	179.8°	180.0°
C13	N15	O16	H9	180.0°	180.0°
N15	C13	O14	H8	0.2°	0.0°
C17	N15	O16	H9	0.1°	0.1°
O18	C17	N15	O16	0.3°	0.1°
H1	N3	C4	H2	156.2°	120.0°
H1	N3	C4	H3	37.0°	120.0°
H4	C6	C7	H5	0.4°	0.0°
H6	C10	C11	H7	0.5°	0.1°
H10	C20	C21	H11	0.1°	0.1°
H11	C21	C22	H12	0.0°	0.3°
H12	C22	C23	H13	0.1°	0.3°

Release date:	2013-04-03
Definition date:	2013-01-16
Last modified:	2013-03-29
Release status:	REL
Processing site:	RCSB
Derived from:	4IKF