JCP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	doub	1.33Å	1.36Å	Aromatic
C1	C3	sing	1.48Å	1.51Å
C1	C6	sing	1.40Å	1.43Å	Aromatic
N2	C8	sing	1.31Å	1.32Å	Aromatic
C3	N5	sing	1.35Å	1.37Å
C3	O14	doub	1.22Å	1.23Å
C4	C7	doub	1.40Å	1.44Å	Aromatic
C4	C25	sing	1.40Å	1.40Å	Aromatic
C4	C9	sing	1.48Å	1.52Å
N5	C7	sing	1.39Å	1.44Å
C6	C17	doub	1.40Å	1.40Å	Aromatic
C6	N11	sing	1.39Å	1.43Å
C7	C24	sing	1.39Å	1.41Å	Aromatic
C8	C21	doub	1.39Å	1.37Å	Aromatic
C8	C10	sing	1.51Å	1.53Å
C9	O19	doub	1.22Å	1.22Å
C9	N23	sing	1.35Å	1.37Å
C10	C12	sing	1.53Å	1.56Å
C10	C13	sing	1.53Å	1.55Å
N11	C18	sing	1.40Å	1.42Å
C12	C13	sing	1.53Å	1.52Å
N15	C22	doub	1.32Å	1.31Å	Aromatic
N15	C26	sing	1.32Å	1.32Å	Aromatic
N16	C27	doub	1.32Å	1.31Å	Aromatic
N16	C22	sing	1.32Å	1.31Å	Aromatic
C17	C21	sing	1.38Å	1.41Å	Aromatic
C18	C27	sing	1.39Å	1.39Å	Aromatic
C18	C26	doub	1.39Å	1.37Å	Aromatic
N20	C28	sing	1.32Å	1.32Å	Aromatic
N20	C24	doub	1.32Å	1.33Å	Aromatic
N23	C29	sing	1.46Å	1.51Å
C25	C28	doub	1.38Å	1.38Å	Aromatic
C10	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C17	H4	sing	1.08Å	1.08Å
C21	H5	sing	1.08Å	1.08Å
C22	H6	sing	1.08Å	1.08Å
C24	H7	sing	1.08Å	1.08Å
C26	H8	sing	1.08Å	1.08Å
C28	H9	sing	1.08Å	1.08Å
N5	H10	sing	0.97Å	1.00Å
N11	H11	sing	0.97Å	1.00Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
N23	H14	sing	0.97Å	1.00Å
C25	H15	sing	1.08Å	1.08Å
C27	H16	sing	1.08Å	1.08Å
C29	H17	sing	1.09Å	1.10Å
C29	H18	sing	1.09Å	1.10Å
C29	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C3	116.8°	119.8°
N2	C1	C6	119.2°	120.4°
C1	N2	C8	126.9°	121.7°
C3	C1	C6	123.9°	119.8°
C1	C3	N5	116.4°	120.0°
C1	C3	O14	123.4°	120.0°
C1	C6	C17	114.0°	118.8°
C1	C6	N11	122.2°	120.6°
N2	C8	C21	116.9°	121.1°
N2	C8	C10	120.1°	119.4°
N5	C3	O14	120.2°	120.0°
C3	N5	C7	127.5°	120.0°
C3	N5	H10	116.2°	120.0°
C7	C4	C25	116.3°	118.1°
C7	C4	C9	120.0°	121.0°
C4	C7	N5	118.4°	120.6°
C4	C7	C24	118.7°	118.8°
C25	C4	C9	123.6°	121.0°
C4	C25	C28	120.6°	119.1°
C4	C25	H15	119.7°	120.5°
C4	C9	O19	116.8°	120.0°
C4	C9	N23	129.0°	120.0°
N5	C7	C24	122.9°	120.6°
C7	N5	H10	116.2°	120.0°
C17	C6	N11	123.8°	120.6°
C6	C17	C21	123.0°	118.4°
C6	C17	H4	118.5°	120.7°
C6	N11	C18	130.8°	120.0°
C6	N11	H11	114.6°	120.0°
C7	C24	N20	120.8°	120.8°
C7	C24	H7	119.6°	119.6°
C21	C8	C10	122.9°	119.4°
C8	C21	C17	119.9°	119.5°
C8	C21	H5	120.0°	120.3°
C8	C10	C12	120.3°	117.5°
C8	C10	C13	118.3°	117.5°
C8	C10	H1	116.0°	115.6°
O19	C9	N23	114.2°	120.0°
C9	N23	C29	122.9°	120.0°
C9	N23	H14	118.6°	120.0°
C12	C10	C13	58.8°	60.0°
C10	C12	C13	60.3°	60.0°
C12	C10	H1	115.6°	117.5°
C10	C12	H12	120.0°	117.5°
C10	C12	H13	120.0°	117.5°
C10	C13	C12	60.9°	60.0°
C13	C10	H1	115.8°	117.5°
C10	C13	H2	119.9°	117.5°
C10	C13	H3	119.8°	117.5°
N11	C18	C27	122.2°	120.9°
N11	C18	C26	121.7°	120.9°
C18	N11	H11	114.6°	120.0°
C12	C13	H2	119.9°	117.5°
C12	C13	H3	119.9°	117.5°
C13	C12	H12	120.0°	117.5°
C13	C12	H13	120.0°	117.5°
C22	N15	C26	123.2°	120.9°
N15	C22	N16	119.5°	122.0°
N15	C22	H6	120.3°	119.1°
N15	C26	C18	119.2°	119.1°
N15	C26	H8	120.4°	120.4°
C27	N16	C22	120.5°	120.9°
N16	C27	C18	121.4°	119.0°
N16	C27	H16	119.3°	120.5°
N16	C22	H6	120.2°	119.0°
C21	C17	H4	118.5°	120.8°
C17	C21	H5	120.1°	120.3°
C27	C18	C26	116.1°	118.2°
C18	C27	H16	119.3°	120.5°
C18	C26	H8	120.4°	120.5°
C28	N20	C24	121.5°	122.2°
N20	C28	C25	122.0°	121.1°
N20	C28	H9	119.0°	119.5°
N20	C24	H7	119.6°	119.6°
C29	N23	H14	118.5°	120.0°
N23	C29	H17	109.5°	109.5°
N23	C29	H18	109.5°	109.5°
N23	C29	H19	109.5°	109.5°
C25	C28	H9	119.0°	119.4°
C28	C25	H15	119.7°	120.5°
H2	C13	H3	109.4°	115.6°
H12	C12	H13	109.5°	115.6°
H17	C29	H18	109.4°	109.5°
H17	C29	H19	109.5°	109.5°
H18	C29	H19	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C3	C6	176.7°	179.4°
N2	C1	C3	N5	10.4°	4.4°
N2	C1	C3	O14	171.2°	175.6°
N2	C1	C6	C17	1.8°	0.1°
N2	C1	C6	N11	177.8°	179.7°
C1	N2	C8	C21	1.4°	0.8°
C1	N2	C8	C10	179.0°	179.7°
C3	C1	N2	C8	177.2°	180.0°
C1	C3	N5	O14	178.4°	180.0°
C1	C3	N5	C7	177.1°	174.2°
C3	C1	C6	C17	178.5°	179.4°
C3	C1	C6	N11	1.2°	0.3°
C1	C3	N5	H10	2.9°	5.8°
C6	C1	N2	C8	0.3°	0.5°
C6	C1	C3	N5	166.3°	176.2°
C6	C1	C3	O14	12.1°	3.8°
C1	C6	C17	N11	179.7°	179.7°
C1	C6	N11	C18	154.6°	76.4°
C1	C6	C17	C21	1.8°	0.3°
C1	C6	C17	H4	178.2°	179.7°
C1	C6	N11	H11	25.4°	103.7°
N2	C8	C21	C10	177.5°	179.5°
N2	C8	C10	C12	15.3°	95.5°
N2	C8	C10	C13	53.2°	164.2°
N2	C8	C21	C17	1.5°	0.5°
N2	C8	C10	H1	162.6°	50.2°
N2	C8	C21	H5	178.5°	179.4°
C3	N5	C7	C4	157.3°	145.6°
C3	N5	C7	H10	180.0°	179.9°
C3	N5	C7	C24	21.0°	34.4°
O14	C3	N5	C7	1.4°	5.8°
O14	C3	N5	H10	178.7°	174.2°
C7	C4	C25	C9	176.5°	179.7°
C4	C7	N5	C24	178.3°	180.0°
C7	C4	C9	O19	26.9°	5.0°
C7	C4	C9	N23	154.1°	175.0°
C4	C7	C24	N20	0.0°	0.0°
C7	C4	C25	C28	0.6°	0.0°
C4	C7	C24	H7	180.0°	180.0°
C4	C7	N5	H10	22.7°	34.5°
C7	C4	C25	H15	179.4°	180.0°
C25	C4	C7	N5	179.0°	180.0°
C25	C4	C7	C24	0.7°	0.0°
C25	C4	C9	O19	149.5°	175.3°
C25	C4	C9	N23	29.5°	4.7°
C4	C25	C28	N20	0.1°	0.1°
C4	C25	C28	H15	180.0°	179.9°
C4	C25	C28	H9	179.9°	180.0°
C9	C4	C7	N5	4.4°	0.2°
C9	C4	C7	C24	177.3°	179.7°
C4	C9	O19	N23	179.1°	180.0°
C4	C9	N23	C29	178.2°	180.0°
C9	C4	C25	C28	177.1°	179.7°
C4	C9	N23	H14	1.8°	0.0°
C9	C4	C25	H15	2.9°	0.3°
N5	C7	C24	N20	178.2°	180.0°
N5	C7	C24	H7	1.8°	0.1°
C6	C17	C21	C8	0.1°	0.0°
C17	C6	N11	C18	25.8°	103.3°
C6	C17	C21	H4	180.0°	179.9°
C6	C17	C21	H5	179.9°	180.0°
C17	C6	N11	H11	154.2°	76.6°
C6	N11	C18	H11	180.0°	179.9°
N11	C6	C17	C21	177.9°	180.0°
C6	N11	C18	C27	166.7°	174.6°
C6	N11	C18	C26	12.2°	5.0°
N11	C6	C17	H4	2.1°	0.1°
C7	C24	N20	C28	0.8°	0.0°
C7	C24	N20	H7	180.0°	180.0°
C24	C7	N5	H10	159.0°	145.6°
C21	C8	C10	C12	167.3°	85.0°
C21	C8	C10	C13	124.2°	16.3°
C8	C21	C17	H5	180.0°	180.0°
C21	C8	C10	H1	20.0°	129.3°
C8	C21	C17	H4	179.8°	180.0°
C8	C10	C12	C13	106.8°	107.5°
C8	C10	C12	H1	147.4°	145.0°
C8	C10	C13	H1	144.3°	145.0°
C10	C8	C21	C17	179.0°	180.0°
C8	C10	C13	H2	0.3°	0.1°
C8	C10	C13	H3	140.2°	145.0°
C10	C8	C21	H5	1.0°	0.1°
C8	C10	C12	H12	143.7°	145.1°
C8	C10	C12	H13	2.8°	0.1°
O19	C9	N23	C29	2.8°	0.0°
O19	C9	N23	H14	177.3°	180.0°
C9	N23	C29	H14	180.0°	179.9°
C9	N23	C29	H17	180.0°	60.0°
C9	N23	C29	H18	60.0°	60.0°
C9	N23	C29	H19	60.0°	180.0°
C12	C10	C13	H1	105.6°	107.5°
C10	C12	C13	H12	109.5°	107.5°
C10	C12	C13	H13	109.6°	107.5°
C12	C10	C13	H2	109.7°	107.5°
C12	C10	C13	H3	109.7°	107.5°
C10	C12	H12	H13	144.6°	145.8°
C10	C13	H2	H3	144.2°	145.7°
N11	C18	C26	N15	177.6°	180.0°
N11	C18	C27	N16	178.9°	180.0°
N11	C18	C27	C26	178.9°	179.6°
N11	C18	C26	H8	2.4°	0.1°
N11	C18	C27	H16	1.1°	0.1°
C12	C13	H2	H3	144.3°	145.7°
C13	C12	H12	H13	144.6°	145.6°
N15	C22	N16	C27	0.9°	0.3°
N15	C22	N16	H6	180.0°	179.7°
C22	N15	C26	C18	2.8°	0.0°
C22	N15	C26	H8	177.2°	179.9°
C26	N15	C22	N16	0.5°	0.3°
N15	C26	C18	C27	3.4°	0.3°
N15	C26	C18	H8	180.0°	179.9°
C26	N15	C22	H6	179.5°	180.0°
N16	C27	C18	H16	180.0°	180.0°
N16	C27	C18	C26	2.1°	0.3°
C27	N16	C22	H6	179.1°	180.0°
C22	N16	C27	C18	0.0°	0.0°
C22	N16	C27	H16	180.0°	180.0°
C27	C18	C26	H8	176.6°	179.8°
C27	C18	N11	H11	13.4°	5.5°
C26	C18	N11	H11	167.8°	174.9°
C26	C18	C27	H16	177.9°	179.7°
N20	C28	C25	H9	180.0°	180.0°
C28	N20	C24	H7	179.2°	180.0°
N20	C28	C25	H15	179.8°	180.0°
C24	N20	C28	C25	0.9°	0.1°
C24	N20	C28	H9	179.1°	180.0°
N23	C29	H17	H18	120.0°	120.0°
N23	C29	H17	H19	120.0°	120.0°
N23	C29	H18	H19	120.0°	120.0°
H1	C10	C13	H2	144.7°	145.0°
H1	C10	C13	H3	4.1°	0.0°
H1	C10	C12	H12	3.7°	0.1°
H1	C10	C12	H13	144.6°	145.1°
H2	C13	C12	H12	140.7°	145.0°
H2	C13	C12	H13	0.2°	0.1°
H3	C13	C12	H12	0.2°	0.1°
H3	C13	C12	H13	140.7°	145.0°
H4	C17	C21	H5	0.2°	0.0°
H9	C28	C25	H15	0.1°	0.0°
H14	N23	C29	H17	0.0°	120.1°
H14	N23	C29	H18	120.0°	120.0°
H14	N23	C29	H19	120.0°	0.0°
H17	C29	H18	H19	120.0°	120.0°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SHD