77S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C24	doub	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.39Å	Aromatic
C24	C23	sing	1.38Å	1.39Å	Aromatic
C20	C21	doub	1.38Å	1.39Å	Aromatic
C23	C22	doub	1.38Å	1.39Å	Aromatic
C21	C22	sing	1.38Å	1.39Å	Aromatic
C22	C25	sing	1.51Å	1.51Å
O15	C6	sing	1.36Å	1.36Å
O14	C1	sing	1.36Å	1.36Å
C32	N17	sing	1.46Å	1.45Å
C32	C31	sing	1.53Å	1.52Å
N17	C16	sing	1.35Å	1.33Å
C6	C1	doub	1.39Å	1.38Å	Aromatic
C6	C5	sing	1.40Å	1.38Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C16	C5	sing	1.48Å	1.50Å
C16	O18	doub	1.22Å	1.22Å
C25	C26	sing	1.51Å	1.51Å
C5	C4	doub	1.40Å	1.39Å	Aromatic
C26	N27	doub	1.31Å	1.35Å	Aromatic
C26	N30	sing	1.33Å	1.35Å	Aromatic
N27	N28	sing	1.40Å	1.40Å	Aromatic
N30	C29	doub	1.31Å	1.35Å	Aromatic
N28	C29	sing	1.34Å	1.35Å	Aromatic
C29	C31	sing	1.51Å	1.50Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C3	C7	sing	1.48Å	1.48Å
C8	C7	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C7	C12	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.39Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C10	F13	sing	1.35Å	1.34Å
C4	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C24	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
O15	H10	sing	0.97Å	0.95Å
O14	H11	sing	0.97Å	0.95Å
N17	H12	sing	0.97Å	1.00Å
C32	H13	sing	1.09Å	1.10Å
C32	H14	sing	1.09Å	1.10Å
C31	H15	sing	1.09Å	1.10Å
C31	H16	sing	1.09Å	1.10Å
N28	H17	sing	0.97Å	1.00Å
C25	H18	sing	1.09Å	1.10Å
C25	H19	sing	1.09Å	1.10Å
C23	H20	sing	1.08Å	1.08Å
C19	H21	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C24	C19	C20	119.8°	120.0°
C19	C24	C23	120.2°	120.0°
C19	C24	H5	119.9°	120.0°
C24	C19	H21	120.1°	120.0°
C19	C20	C21	119.9°	120.0°
C19	C20	H3	120.1°	120.0°
C20	C19	H21	120.1°	120.0°
C24	C23	C22	120.1°	120.0°
C23	C24	H5	119.9°	120.0°
C24	C23	H20	119.9°	120.0°
C20	C21	C22	120.3°	120.0°
C21	C20	H3	120.1°	120.1°
C20	C21	H4	119.9°	119.9°
C23	C22	C21	119.7°	120.0°
C23	C22	C25	119.9°	120.0°
C22	C23	H20	120.0°	120.0°
C21	C22	C25	120.4°	120.0°
C22	C21	H4	119.8°	120.1°
C22	C25	C26	109.8°	109.5°
C22	C25	H18	109.4°	109.4°
C22	C25	H19	109.4°	109.5°
O15	C6	C1	118.8°	120.0°
O15	C6	C5	121.1°	120.0°
C6	O15	H10	109.5°	114.0°
O14	C1	C6	119.3°	120.0°
O14	C1	C2	120.1°	119.9°
C1	O14	H11	109.5°	114.0°
N17	C32	C31	102.4°	109.5°
C32	N17	C16	127.0°	120.0°
C32	N17	H12	116.5°	120.0°
N17	C32	H13	111.2°	109.5°
N17	C32	H14	111.2°	109.5°
C32	C31	C29	110.7°	109.5°
C31	C32	H13	111.2°	109.5°
C31	C32	H14	111.2°	109.5°
C32	C31	H15	109.2°	109.5°
C32	C31	H16	109.2°	109.5°
N17	C16	C5	118.4°	120.0°
N17	C16	O18	122.1°	120.0°
C16	N17	H12	116.5°	120.0°
C1	C6	C5	120.1°	119.9°
C6	C1	C2	120.6°	120.1°
C6	C5	C16	120.5°	120.1°
C6	C5	C4	119.8°	119.8°
C1	C2	C3	119.4°	120.2°
C1	C2	H9	120.3°	119.9°
C5	C16	O18	119.5°	120.0°
C16	C5	C4	119.7°	120.1°
C25	C26	N27	126.5°	125.5°
C25	C26	N30	125.3°	125.5°
C26	C25	H18	109.4°	109.5°
C26	C25	H19	109.4°	109.5°
C5	C4	C3	119.8°	119.8°
C5	C4	H1	120.1°	120.1°
N27	C26	N30	108.2°	109.0°
C26	N27	N28	107.6°	106.8°
C26	N30	C29	108.8°	109.8°
N27	N28	C29	106.5°	106.4°
N27	N28	H17	126.8°	126.8°
N30	C29	N28	108.9°	108.1°
N30	C29	C31	125.2°	125.9°
N28	C29	C31	125.9°	126.0°
C29	N28	H17	126.8°	126.8°
C29	C31	H15	109.2°	109.4°
C29	C31	H16	109.2°	109.4°
C2	C3	C4	120.2°	120.1°
C2	C3	C7	119.1°	119.9°
C3	C2	H9	120.3°	119.9°
C4	C3	C7	120.7°	119.9°
C3	C4	H1	120.1°	120.0°
C3	C7	C8	119.2°	120.1°
C3	C7	C12	120.3°	120.1°
C7	C8	C9	119.8°	119.9°
C8	C7	C12	120.5°	119.8°
C7	C8	H2	120.1°	120.1°
C8	C9	C10	119.7°	120.1°
C9	C8	H2	120.1°	120.0°
C8	C9	H8	120.2°	120.0°
C7	C12	C11	119.6°	119.9°
C7	C12	H6	120.2°	120.0°
C9	C10	C11	120.5°	120.2°
C9	C10	F13	119.4°	119.9°
C10	C9	H8	120.1°	120.0°
C12	C11	C10	119.9°	120.1°
C11	C12	H6	120.2°	120.1°
C12	C11	H7	120.1°	119.9°
C11	C10	F13	120.2°	119.9°
C10	C11	H7	120.1°	120.0°
H13	C32	H14	109.5°	109.5°
H15	C31	H16	109.5°	109.5°
H18	C25	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C24	C19	C20	H21	180.0°	179.5°
C19	C24	C23	H5	180.0°	179.8°
C24	C19	C20	C21	0.0°	0.5°
C19	C24	C23	C22	0.1°	0.2°
C24	C19	C20	H3	180.0°	179.8°
C19	C24	C23	H20	179.8°	180.0°
C20	C19	C24	C23	0.2°	0.5°
C19	C20	C21	H3	180.0°	179.7°
C19	C20	C21	C22	0.2°	0.2°
C19	C20	C21	H4	179.8°	179.7°
C20	C19	C24	H5	179.8°	179.7°
C24	C23	C22	H20	180.0°	179.8°
C24	C23	C22	C21	0.0°	0.1°
C24	C23	C22	C25	179.9°	180.0°
C23	C24	C19	H21	179.9°	180.0°
C20	C21	C22	C23	0.2°	0.0°
C20	C21	C22	H4	180.0°	179.9°
C20	C21	C22	C25	179.7°	180.0°
C21	C20	C19	H21	180.0°	180.0°
C23	C22	C21	C25	179.9°	180.0°
C23	C22	C25	C26	128.1°	90.0°
C23	C22	C21	H4	179.8°	180.0°
C22	C23	C24	H5	179.8°	180.0°
C23	C22	C25	H18	111.8°	30.0°
C23	C22	C25	H19	8.1°	150.0°
C21	C22	C25	C26	52.0°	90.0°
C22	C21	C20	H3	179.8°	180.0°
C21	C22	C25	H18	68.1°	149.9°
C21	C22	C25	H19	172.0°	30.0°
C21	C22	C23	H20	180.0°	179.7°
C22	C25	C26	H18	120.0°	120.0°
C22	C25	C26	H19	120.0°	120.0°
C22	C25	C26	N27	71.4°	90.0°
C22	C25	C26	N30	108.6°	90.3°
C25	C22	C21	H4	0.3°	0.1°
C22	C25	H18	H19	119.8°	120.0°
C25	C22	C23	H20	0.1°	0.2°
O15	C6	C1	O14	0.1°	0.0°
O15	C6	C1	C5	179.7°	179.9°
O15	C6	C1	C2	179.6°	179.7°
O15	C6	C5	C16	1.2°	0.0°
O15	C6	C5	C4	179.9°	180.0°
O14	C1	C6	C2	179.8°	179.7°
O14	C1	C6	C5	179.8°	179.9°
O14	C1	C2	C3	180.0°	179.7°
O14	C1	C2	H9	0.0°	0.3°
N17	C32	C31	H13	118.9°	120.0°
N17	C32	C31	H14	118.8°	120.0°
C32	N17	C16	H12	180.0°	179.9°
C32	N17	C16	C5	178.7°	180.0°
C32	N17	C16	O18	0.2°	0.1°
N17	C32	C31	C29	170.4°	180.0°
N17	C32	H13	H14	123.3°	120.0°
N17	C32	C31	H15	69.4°	60.0°
N17	C32	C31	H16	50.2°	60.1°
C31	C32	N17	C16	112.3°	180.0°
C32	C31	C29	N30	54.7°	55.1°
C32	C31	C29	N28	125.7°	125.0°
C32	C31	C29	H15	120.2°	120.0°
C32	C31	C29	H16	120.2°	120.0°
C31	C32	N17	H12	67.7°	0.0°
C31	C32	H13	H14	123.3°	120.0°
C32	C31	H15	H16	119.4°	120.1°
N17	C16	C5	C6	14.3°	180.0°
N17	C16	C5	O18	178.5°	179.9°
N17	C16	C5	C4	164.4°	0.0°
C16	N17	C32	H13	128.8°	59.9°
C16	N17	C32	H14	6.6°	60.1°
C1	C6	C5	C16	179.2°	180.0°
C1	C6	C5	C4	0.4°	0.0°
C6	C1	C2	C3	0.3°	0.6°
C6	C1	C2	H9	179.7°	180.0°
C1	C6	O15	H10	180.0°	90.0°
C6	C1	O14	H11	180.0°	90.0°
C5	C6	C1	C2	0.0°	0.2°
C6	C5	C16	C4	178.7°	180.0°
C6	C5	C16	O18	167.2°	0.1°
C6	C5	C4	C3	0.7°	0.0°
C6	C5	C4	H1	179.3°	179.7°
C5	C6	O15	H10	0.4°	90.0°
C1	C2	C3	H9	180.0°	179.4°
C1	C2	C3	C4	0.0°	0.6°
C1	C2	C3	C7	179.9°	179.4°
C2	C1	O14	H11	0.2°	90.3°
C16	C5	C4	C3	179.4°	180.0°
C16	C5	C4	H1	0.6°	0.3°
C5	C16	N17	H12	1.3°	0.1°
O18	C16	C5	C4	14.1°	180.0°
O18	C16	N17	H12	179.8°	180.0°
C25	C26	N27	N30	180.0°	179.8°
C25	C26	N27	N28	180.0°	179.8°
C25	C26	N30	C29	179.9°	179.7°
C26	C25	H18	H19	119.9°	120.0°
C5	C4	C3	C2	0.4°	0.3°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	C7	179.7°	179.7°
N27	C26	N30	C29	0.1°	0.0°
C26	N27	N28	C29	0.1°	0.0°
C26	N27	N28	H17	179.9°	180.0°
N27	C26	C25	H18	48.6°	30.0°
N27	C26	C25	H19	168.5°	150.0°
N30	C26	N27	N28	0.0°	0.0°
C26	N30	C29	N28	0.2°	0.0°
C26	N30	C29	C31	179.8°	180.0°
N30	C26	C25	H18	131.4°	149.8°
N30	C26	C25	H19	11.5°	29.8°
N27	N28	C29	N30	0.2°	0.0°
N27	N28	C29	H17	180.0°	180.0°
N27	N28	C29	C31	179.8°	180.0°
N30	C29	N28	C31	179.6°	180.0°
N30	C29	C31	H15	65.5°	175.0°
N30	C29	C31	H16	174.9°	64.9°
N30	C29	N28	H17	179.8°	180.0°
N28	C29	C31	H15	114.1°	5.0°
N28	C29	C31	H16	5.6°	115.0°
C29	C31	C32	H13	51.6°	60.0°
C29	C31	C32	H14	70.7°	60.0°
C29	C31	H15	H16	119.5°	120.0°
C31	C29	N28	H17	0.2°	0.1°
C2	C3	C4	C7	179.9°	180.0°
C2	C3	C7	C8	28.6°	179.8°
C2	C3	C7	C12	151.1°	0.0°
C2	C3	C4	H1	179.6°	180.0°
C4	C3	C7	C8	151.5°	0.3°
C4	C3	C7	C12	28.8°	179.9°
C4	C3	C2	H9	180.0°	180.0°
C3	C7	C8	C12	179.7°	179.8°
C3	C7	C8	C9	179.9°	179.8°
C3	C7	C12	C11	179.9°	179.7°
C7	C3	C4	H1	0.3°	0.0°
C3	C7	C8	H2	0.1°	0.2°
C3	C7	C12	H6	0.1°	0.2°
C7	C3	C2	H9	0.1°	0.0°
C7	C8	C9	H2	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.1°
C8	C7	C12	C11	0.1°	0.1°
C8	C7	C12	H6	179.9°	180.0°
C7	C8	C9	H8	179.9°	179.9°
C9	C8	C7	C12	0.1°	0.0°
C8	C9	C10	H8	180.0°	179.9°
C8	C9	C10	C11	0.0°	0.1°
C8	C9	C10	F13	180.0°	180.0°
C7	C12	C11	H6	180.0°	180.0°
C7	C12	C11	C10	0.1°	0.0°
C12	C7	C8	H2	179.8°	180.0°
C7	C12	C11	H7	179.9°	179.9°
C9	C10	C11	C12	0.0°	0.0°
C9	C10	C11	F13	180.0°	180.0°
C10	C9	C8	H2	179.9°	179.9°
C9	C10	C11	H7	180.0°	180.0°
C12	C11	C10	H7	180.0°	180.0°
C12	C11	C10	F13	180.0°	180.0°
C10	C11	C12	H6	179.9°	180.0°
C11	C10	C9	H8	180.0°	180.0°
F13	C10	C11	H7	0.1°	0.0°
F13	C10	C9	H8	0.0°	0.1°
H2	C8	C9	H8	0.1°	0.1°
H3	C20	C21	H4	0.2°	0.1°
H3	C20	C19	H21	0.0°	0.2°
H5	C24	C23	H20	0.2°	0.2°
H5	C24	C19	H21	0.2°	0.2°
H6	C12	C11	H7	0.1°	0.0°
H12	N17	C32	H13	51.2°	120.0°
H12	N17	C32	H14	173.4°	120.0°
H13	C32	C31	H15	171.7°	179.9°
H13	C32	C31	H16	68.6°	60.0°
H14	C32	C31	H15	49.4°	60.0°
H14	C32	C31	H16	169.1°	180.0°

Release date:	2017-08-30
Definition date:	2016-09-08
Last modified:	2017-08-25
Release status:	REL
Processing site:	RCSB
Derived from:	5P9E