77R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N7	C10	doub	1.31Å	1.32Å	Aromatic
N7	C12	sing	1.34Å	1.38Å	Aromatic
C10	N8	sing	1.35Å	1.38Å	Aromatic
C12	C13	doub	1.35Å	1.37Å	Aromatic
N8	C13	sing	1.37Å	1.38Å	Aromatic
N8	C24	sing	1.46Å	1.47Å
O18	C2	sing	1.36Å	1.39Å
C25	N15	sing	1.46Å	1.49Å
C25	C27	sing	1.53Å	1.54Å
C24	C26	sing	1.53Å	1.56Å
C26	C28	sing	1.53Å	1.51Å
N15	C4	sing	1.35Å	1.36Å
O19	C6	sing	1.36Å	1.39Å
C2	C6	doub	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.40Å	1.45Å	Aromatic
C4	C1	sing	1.48Å	1.51Å
C4	O14	doub	1.22Å	1.25Å
C6	C9	sing	1.38Å	1.39Å	Aromatic
C1	C3	doub	1.40Å	1.38Å	Aromatic
C28	C27	sing	1.53Å	1.58Å
C9	C5	doub	1.40Å	1.43Å	Aromatic
C3	C5	sing	1.39Å	1.38Å	Aromatic
C5	C11	sing	1.48Å	1.51Å
C16	C11	doub	1.39Å	1.39Å	Aromatic
C16	C22	sing	1.38Å	1.37Å	Aromatic
C11	C17	sing	1.39Å	1.40Å	Aromatic
C22	C20	doub	1.38Å	1.39Å	Aromatic
C17	C21	doub	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.39Å	1.38Å	Aromatic
C20	F23	sing	1.35Å	1.34Å
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C22	H5	sing	1.08Å	1.08Å
C24	H6	sing	1.09Å	1.10Å
C24	H7	sing	1.09Å	1.10Å
C26	H8	sing	1.09Å	1.10Å
C26	H9	sing	1.09Å	1.10Å
C28	H10	sing	1.09Å	1.10Å
C28	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
N15	H15	sing	0.97Å	1.00Å
C16	H16	sing	1.08Å	1.08Å
O18	H17	sing	0.97Å	0.95Å
O19	H18	sing	0.97Å	0.95Å
C25	H19	sing	1.09Å	1.10Å
C25	H20	sing	1.09Å	1.10Å
C27	H21	sing	1.09Å	1.10Å
C27	H22	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	N7	C12	109.2°	109.3°
N7	C10	N8	108.8°	108.7°
N7	C10	H1	125.6°	125.7°
N7	C12	C13	107.6°	108.0°
N7	C12	H14	126.2°	126.0°
C10	N8	C13	107.5°	107.2°
C10	N8	C24	126.2°	126.4°
N8	C10	H1	125.6°	125.6°
C12	C13	N8	106.9°	106.8°
C12	C13	H2	126.5°	126.5°
C13	C12	H14	126.2°	126.0°
C13	N8	C24	126.3°	126.4°
N8	C13	H2	126.6°	126.6°
N8	C24	C26	109.4°	109.4°
N8	C24	H6	109.5°	109.5°
N8	C24	H7	109.5°	109.5°
O18	C2	C6	119.3°	120.0°
O18	C2	C1	120.7°	120.1°
C2	O18	H17	109.5°	114.0°
N15	C25	C27	109.6°	109.5°
C25	N15	C4	119.9°	119.9°
C25	N15	H15	120.0°	120.0°
N15	C25	H19	109.5°	109.5°
N15	C25	H20	109.4°	109.5°
C25	C27	C28	110.0°	109.5°
C27	C25	H19	109.4°	109.5°
C27	C25	H20	109.5°	109.5°
C25	C27	H21	109.4°	109.5°
C25	C27	H22	109.4°	109.4°
C24	C26	C28	109.4°	109.4°
C26	C24	H6	109.5°	109.5°
C26	C24	H7	109.5°	109.4°
C24	C26	H8	109.5°	109.5°
C24	C26	H9	109.5°	109.5°
C26	C28	C27	109.8°	109.4°
C28	C26	H8	109.5°	109.5°
C28	C26	H9	109.5°	109.4°
C26	C28	H10	109.4°	109.5°
C26	C28	H11	109.4°	109.4°
N15	C4	C1	120.1°	119.9°
N15	C4	O14	120.1°	120.1°
C4	N15	H15	120.1°	120.1°
O19	C6	C2	119.7°	120.0°
O19	C6	C9	119.9°	120.0°
C6	O19	H18	109.5°	113.9°
C6	C2	C1	119.5°	119.9°
C2	C6	C9	120.0°	120.1°
C2	C1	C4	120.9°	120.1°
C2	C1	C3	119.5°	119.8°
C1	C4	O14	119.7°	120.0°
C4	C1	C3	119.5°	120.1°
C6	C9	C5	119.8°	120.2°
C6	C9	H13	120.1°	119.9°
C1	C3	C5	120.4°	119.9°
C1	C3	H12	119.8°	120.1°
C27	C28	H10	109.4°	109.5°
C27	C28	H11	109.4°	109.4°
C28	C27	H21	109.3°	109.5°
C28	C27	H22	109.3°	109.4°
C9	C5	C3	120.2°	120.1°
C9	C5	C11	119.9°	120.0°
C5	C9	H13	120.1°	119.9°
C3	C5	C11	119.8°	120.0°
C5	C3	H12	119.8°	120.0°
C5	C11	C16	119.8°	120.1°
C5	C11	C17	120.3°	120.1°
C11	C16	C22	120.1°	119.9°
C16	C11	C17	119.9°	119.8°
C11	C16	H16	119.9°	120.1°
C16	C22	C20	120.1°	120.1°
C16	C22	H5	120.0°	119.9°
C22	C16	H16	119.9°	120.1°
C11	C17	C21	119.5°	119.9°
C11	C17	H3	120.3°	120.0°
C22	C20	C21	120.5°	120.2°
C22	C20	F23	119.4°	119.9°
C20	C22	H5	119.9°	120.0°
C17	C21	C20	119.7°	120.1°
C21	C17	H3	120.2°	120.1°
C17	C21	H4	120.1°	119.9°
C21	C20	F23	120.1°	119.9°
C20	C21	H4	120.1°	119.9°
H6	C24	H7	109.5°	109.5°
H8	C26	H9	109.5°	109.5°
H10	C28	H11	109.5°	109.5°
H19	C25	H20	109.5°	109.4°
H21	C27	H22	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N7	C10	N8	H1	180.0°	179.8°
C10	N7	C12	C13	0.7°	0.3°
N7	C10	N8	C13	1.3°	0.2°
N7	C10	N8	C24	176.0°	179.8°
C10	N7	C12	H14	179.4°	180.0°
C12	N7	C10	N8	0.4°	0.1°
N7	C12	C13	H14	180.0°	179.8°
N7	C12	C13	N8	1.5°	0.4°
C12	N7	C10	H1	179.6°	179.8°
N7	C12	C13	H2	178.5°	180.0°
C10	N8	C13	C12	1.7°	0.3°
C10	N8	C13	C24	177.3°	179.9°
C10	N8	C24	C26	128.4°	90.1°
C10	N8	C13	H2	178.3°	180.0°
C10	N8	C24	H6	111.7°	29.9°
C10	N8	C24	H7	8.4°	150.0°
C12	C13	N8	H2	180.0°	179.7°
C12	C13	N8	C24	175.6°	179.6°
C13	N8	C24	C26	54.8°	90.0°
C13	N8	C10	H1	178.7°	180.0°
C13	N8	C24	H6	65.2°	150.0°
C13	N8	C24	H7	174.8°	29.9°
N8	C13	C12	H14	178.6°	179.9°
N8	C24	C26	H6	120.0°	120.0°
N8	C24	C26	H7	120.0°	120.0°
N8	C24	C26	C28	171.6°	180.0°
C24	N8	C10	H1	4.0°	0.1°
C24	N8	C13	H2	4.4°	0.0°
N8	C24	H6	H7	120.0°	120.0°
N8	C24	C26	H8	68.4°	60.0°
N8	C24	C26	H9	51.6°	60.0°
O18	C2	C6	O19	7.3°	0.0°
O18	C2	C6	C1	172.0°	179.7°
O18	C2	C1	C4	4.5°	0.0°
O18	C2	C6	C9	179.5°	179.9°
O18	C2	C1	C3	177.1°	179.9°
N15	C25	C27	H19	120.0°	120.0°
N15	C25	C27	H20	120.0°	120.0°
C25	N15	C4	H15	180.0°	179.9°
C25	N15	C4	C1	176.5°	180.0°
C25	N15	C4	O14	0.9°	0.3°
N15	C25	C27	C28	172.4°	180.0°
N15	C25	H19	H20	119.9°	120.0°
N15	C25	C27	H21	52.3°	60.0°
N15	C25	C27	H22	67.5°	60.0°
C25	C27	C28	C26	57.7°	180.0°
C27	C25	N15	C4	80.9°	180.0°
C25	C27	C28	H21	120.1°	120.0°
C25	C27	C28	H22	120.1°	119.9°
C25	C27	C28	H10	177.7°	60.0°
C25	C27	C28	H11	62.4°	60.1°
C27	C25	N15	H15	99.1°	0.0°
C27	C25	H19	H20	120.0°	120.0°
C25	C27	H21	H22	119.8°	120.0°
C24	C26	C28	H8	120.0°	120.0°
C24	C26	C28	H9	120.0°	120.0°
C24	C26	C28	C27	175.9°	180.0°
C26	C24	H6	H7	120.0°	120.0°
C24	C26	H8	H9	120.0°	120.1°
C24	C26	C28	H10	55.8°	60.0°
C24	C26	C28	H11	64.0°	60.0°
C26	C28	C27	H10	120.0°	120.0°
C26	C28	C27	H11	120.0°	119.9°
C28	C26	C24	H6	51.7°	60.0°
C28	C26	C24	H7	68.4°	60.0°
C28	C26	H8	H9	120.0°	120.0°
C26	C28	H10	H11	119.8°	120.0°
C26	C28	C27	H21	177.7°	60.0°
C26	C28	C27	H22	62.4°	60.1°
N15	C4	C1	C2	12.7°	179.7°
N15	C4	C1	O14	177.4°	179.7°
N15	C4	C1	C3	168.9°	0.3°
C4	N15	C25	H19	159.0°	59.9°
C4	N15	C25	H20	39.1°	60.0°
O19	C6	C2	C9	173.2°	179.9°
O19	C6	C2	C1	179.3°	179.7°
O19	C6	C9	C5	176.5°	180.0°
O19	C6	C9	H13	3.5°	0.1°
C6	C2	C1	C4	176.4°	179.7°
C6	C2	C1	C3	5.2°	0.2°
C2	C6	C9	C5	3.3°	0.0°
C2	C6	C9	H13	176.8°	180.0°
C6	C2	O18	H17	180.0°	90.1°
C2	C6	O19	H18	180.0°	90.0°
C2	C1	C4	C3	178.4°	180.0°
C2	C1	C4	O14	169.9°	0.0°
C1	C2	C6	C9	7.5°	0.2°
C2	C1	C3	C5	1.5°	0.0°
C2	C1	C3	H12	178.5°	180.0°
C1	C2	O18	H17	8.1°	90.2°
C4	C1	C3	C5	176.9°	180.0°
C4	C1	C3	H12	3.1°	0.0°
C1	C4	N15	H15	3.6°	0.1°
O14	C4	C1	C3	8.5°	180.0°
O14	C4	N15	H15	179.1°	179.8°
C6	C9	C5	H13	180.0°	179.9°
C6	C9	C5	C3	3.5°	0.3°
C6	C9	C5	C11	179.2°	180.0°
C9	C6	O19	H18	6.7°	90.0°
C1	C3	C5	C9	5.8°	0.3°
C1	C3	C5	H12	180.0°	180.0°
C1	C3	C5	C11	178.5°	180.0°
C27	C28	C26	H8	64.1°	59.9°
C27	C28	C26	H9	55.9°	60.1°
C27	C28	H10	H11	119.9°	120.0°
C28	C27	C25	H19	67.6°	60.0°
C28	C27	C25	H20	52.4°	59.9°
C28	C27	H21	H22	119.8°	120.0°
C9	C5	C3	C11	175.7°	179.7°
C9	C5	C11	C16	35.5°	179.7°
C9	C5	C11	C17	145.4°	0.3°
C9	C5	C3	H12	174.2°	179.7°
C3	C5	C11	C16	148.7°	0.1°
C3	C5	C11	C17	30.3°	180.0°
C3	C5	C9	H13	176.5°	179.7°
C5	C11	C16	C17	179.1°	179.9°
C5	C11	C16	C22	179.6°	180.0°
C5	C11	C17	C21	179.1°	180.0°
C5	C11	C17	H3	0.9°	0.3°
C11	C5	C3	H12	1.5°	0.1°
C11	C5	C9	H13	0.8°	0.1°
C5	C11	C16	H16	0.4°	0.0°
C11	C16	C22	H16	180.0°	179.9°
C11	C16	C22	C20	1.3°	0.4°
C16	C11	C17	C21	0.0°	0.0°
C16	C11	C17	H3	180.0°	179.8°
C11	C16	C22	H5	178.8°	179.7°
C22	C16	C11	C17	1.3°	0.1°
C16	C22	C20	H5	180.0°	179.3°
C16	C22	C20	C21	0.1°	0.6°
C16	C22	C20	F23	179.4°	179.9°
C11	C17	C21	H3	180.0°	179.7°
C11	C17	C21	C20	1.3°	0.3°
C11	C17	C21	H4	178.7°	179.7°
C17	C11	C16	H16	178.7°	180.0°
C22	C20	C21	C17	1.4°	0.6°
C22	C20	C21	F23	179.5°	179.4°
C22	C20	C21	H4	178.6°	179.4°
C20	C22	C16	H16	178.7°	179.7°
C17	C21	C20	H4	180.0°	180.0°
C17	C21	C20	F23	178.1°	180.0°
C20	C21	C17	H3	178.7°	180.0°
C21	C20	C22	H5	179.9°	179.9°
F23	C20	C21	H4	1.9°	0.0°
F23	C20	C22	H5	0.6°	0.6°
H2	C13	C12	H14	1.4°	0.2°
H3	C17	C21	H4	1.3°	0.0°
H5	C22	C16	H16	1.2°	0.4°
H6	C24	C26	H8	171.6°	60.0°
H6	C24	C26	H9	68.3°	179.9°
H7	C24	C26	H8	51.6°	180.0°
H7	C24	C26	H9	171.6°	59.9°
H8	C26	C28	H10	175.8°	180.0°
H8	C26	C28	H11	55.9°	60.0°
H9	C26	C28	H10	64.1°	60.0°
H9	C26	C28	H11	176.0°	NaN°
H10	C28	C27	H21	62.2°	180.0°
H10	C28	C27	H22	57.6°	60.0°
H11	C28	C27	H21	57.7°	60.0°
H11	C28	C27	H22	177.5°	180.0°
H15	N15	C25	H19	20.9°	120.0°
H15	N15	C25	H20	140.9°	120.1°
H19	C25	C27	H21	172.4°	60.0°
H19	C25	C27	H22	52.5°	179.9°
H20	C25	C27	H21	67.7°	180.0°
H20	C25	C27	H22	172.5°	60.0°

Release date:	2017-08-30
Definition date:	2016-09-08
Last modified:	2017-08-25
Release status:	REL
Processing site:	RCSB
Derived from:	5P9D