2PU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.56Å
C1	C3	doub	1.40Å	1.45Å	Aromatic
C1	C4	sing	1.38Å	1.43Å	Aromatic
C2	N5	sing	1.48Å	1.48Å
C2	C6	sing	1.54Å	1.52Å
C2	H2	sing	1.09Å	1.11Å
C3	C7	sing	1.48Å	1.49Å
C3	C8	sing	1.39Å	1.42Å	Aromatic
C4	C9	doub	1.39Å	1.43Å	Aromatic
C4	N10	sing	1.40Å	1.44Å
N5	C7	sing	1.34Å	1.38Å
N5	C11	sing	1.47Å	1.46Å
C6	C12	sing	1.55Å	1.52Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C7	O13	doub	1.22Å	1.25Å
C8	C14	doub	1.38Å	1.43Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C14	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
N10	C15	sing	1.35Å	1.34Å
N10	H10	sing	0.97Å	1.02Å
C11	C12	sing	1.54Å	1.55Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.12Å
C12	H121	sing	1.09Å	1.12Å
C12	H122	sing	1.09Å	1.12Å
C14	H14	sing	1.08Å	1.10Å
C15	N16	sing	1.35Å	1.33Å
C15	O17	doub	1.22Å	1.25Å
N16	C18	sing	1.40Å	1.39Å
N16	H16	sing	0.97Å	1.02Å
C18	C19	sing	1.40Å	1.36Å	Aromatic
C18	N20	doub	1.31Å	1.37Å	Aromatic
C19	C21	doub	1.35Å	1.41Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
N20	N22	sing	1.40Å	1.34Å	Aromatic
C21	N22	sing	1.35Å	1.37Å	Aromatic
C21	C23	sing	1.51Å	1.51Å
N22	H22	sing	0.97Å	1.02Å
C23	C24	sing	1.54Å	1.54Å
C23	N25	sing	1.48Å	1.44Å
C23	H23	sing	1.09Å	1.12Å
C24	C26	sing	1.54Å	1.57Å
C24	H241	sing	1.09Å	1.11Å
C24	H242	sing	1.09Å	1.11Å
N25	C27	sing	1.49Å	1.50Å
N25	H25	sing	1.01Å	1.02Å
C26	C27	sing	1.54Å	1.56Å
C26	H261	sing	1.09Å	1.12Å
C26	H262	sing	1.09Å	1.12Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	106.6°	106.1°
C2	C1	C4	133.7°	133.8°
C1	C2	N5	102.2°	105.3°
C1	C2	C6	125.3°	111.5°
C1	C2	H2	101.7°	112.7°
C3	C1	C4	119.7°	120.1°
C1	C3	C7	110.1°	108.0°
C1	C3	C8	121.1°	119.5°
C1	C4	C9	118.5°	119.9°
C1	C4	N10	124.4°	120.0°
N5	C2	C6	100.2°	103.0°
N5	C2	H2	126.3°	112.0°
C2	N5	C7	115.4°	107.0°
C2	N5	C11	114.6°	105.4°
C6	C2	H2	103.7°	111.8°
C2	C6	C12	103.1°	102.5°
C2	C6	H61	114.6°	110.9°
C2	C6	H62	114.6°	110.8°
C7	C3	C8	128.7°	132.6°
C3	C7	N5	105.7°	109.4°
C3	C7	O13	125.2°	125.3°
C3	C8	C14	118.4°	120.0°
C3	C8	H8	120.3°	119.9°
C9	C4	N10	117.1°	120.0°
C4	C9	C14	121.6°	120.1°
C4	C9	H9	119.8°	120.0°
C4	N10	C15	129.9°	120.0°
C4	N10	H10	105.1°	120.0°
C7	N5	C11	124.1°	147.6°
N5	C7	O13	129.1°	125.3°
N5	C11	C12	101.1°	106.8°
N5	C11	H111	115.4°	110.0°
N5	C11	H112	115.4°	110.0°
C12	C6	H61	114.7°	110.9°
C12	C6	H62	114.6°	110.8°
C6	C12	C11	104.6°	104.9°
C6	C12	H121	114.0°	110.3°
C6	C12	H122	114.1°	110.4°
H61	C6	H62	95.8°	110.8°
C14	C8	H8	121.2°	120.0°
C8	C14	C9	120.6°	120.4°
C8	C14	H14	120.4°	119.8°
C14	C9	H9	118.5°	119.9°
C9	C14	H14	119.0°	119.8°
C15	N10	H10	105.1°	120.0°
N10	C15	N16	116.1°	120.0°
N10	C15	O17	120.5°	120.0°
C12	C11	H111	115.4°	110.0°
C12	C11	H112	115.4°	110.0°
C11	C12	H121	114.0°	110.3°
C11	C12	H122	114.0°	110.4°
H111	C11	H112	95.0°	110.1°
H121	C12	H122	96.4°	110.4°
N16	C15	O17	123.4°	120.0°
C15	N16	C18	123.6°	120.0°
C15	N16	H16	115.8°	120.1°
C18	N16	H16	120.6°	119.9°
N16	C18	C19	125.9°	126.0°
N16	C18	N20	124.4°	125.9°
C19	C18	N20	109.7°	108.1°
C18	C19	C21	105.3°	107.8°
C18	C19	H19	125.9°	126.0°
C18	N20	N22	108.7°	108.1°
C21	C19	H19	128.8°	126.1°
C19	C21	N22	108.7°	107.8°
C19	C21	C23	126.6°	126.1°
N20	N22	C21	107.7°	108.1°
N20	N22	H22	125.5°	126.0°
N22	C21	C23	124.7°	126.1°
C21	N22	H22	126.9°	125.9°
C21	C23	C24	116.7°	110.4°
C21	C23	N25	121.8°	110.5°
C21	C23	H23	91.9°	110.3°
C24	C23	N25	104.4°	104.7°
C24	C23	H23	114.0°	110.4°
C23	C24	C26	102.6°	105.1°
C23	C24	H241	114.8°	110.3°
C23	C24	H242	114.9°	110.4°
N25	C23	H23	107.6°	110.4°
C23	N25	C27	105.3°	104.3°
C23	N25	H25	113.8°	106.9°
C26	C24	H241	114.8°	110.3°
C26	C24	H242	114.8°	110.4°
C24	C26	C27	104.5°	105.1°
C24	C26	H261	114.1°	110.4°
C24	C26	H262	114.1°	110.3°
H241	C24	H242	95.6°	110.4°
C27	N25	H25	113.8°	106.7°
N25	C27	C26	105.0°	104.6°
N25	C27	H271	113.9°	110.6°
N25	C27	H272	113.9°	110.3°
C27	C26	H261	114.1°	110.3°
C27	C26	H262	114.1°	110.3°
C26	C27	H271	113.9°	110.4°
C26	C27	H272	113.9°	110.4°
H261	C26	H262	96.4°	110.3°
H271	C27	H272	96.6°	110.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	179.3°	179.3°
C1	C2	N5	C6	129.8°	116.9°
C1	C2	N5	H2	114.7°	122.8°
C1	C2	C6	H2	115.5°	127.2°
C2	C1	C3	C7	1.7°	0.7°
C2	C1	C3	C8	178.7°	178.9°
C2	C1	C4	C9	178.0°	179.2°
C2	C1	C4	N10	2.8°	1.1°
C1	C2	N5	C7	0.7°	20.3°
C1	C2	N5	C11	153.3°	158.6°
C1	C2	C6	C12	150.4°	151.1°
C1	C2	C6	H61	84.3°	90.6°
C1	C2	C6	H62	25.2°	32.9°
C3	C1	C2	N5	1.4°	12.2°
C3	C1	C2	C6	113.5°	123.2°
C3	C1	C2	H2	130.2°	110.1°
C1	C3	C7	C8	179.6°	179.6°
C3	C1	C4	C9	1.0°	0.1°
C3	C1	C4	N10	178.2°	179.8°
C1	C3	C7	N5	1.2°	12.7°
C1	C3	C7	O13	179.0°	167.4°
C1	C3	C8	C14	0.4°	0.5°
C1	C3	C8	H8	179.6°	179.4°
C4	C1	C2	N5	179.5°	168.6°
C4	C1	C2	C6	67.4°	57.6°
C4	C1	C2	H2	49.0°	69.1°
C4	C1	C3	C7	179.1°	180.0°
C4	C1	C3	C8	0.5°	0.4°
C1	C4	C9	N10	179.2°	179.7°
C1	C4	C9	C14	0.6°	0.4°
C1	C4	C9	H9	179.4°	179.7°
C1	C4	N10	C15	173.1°	155.1°
C1	C4	N10	H10	61.7°	24.9°
N5	C2	C6	H2	131.5°	120.4°
C2	N5	C7	C3	0.2°	20.3°
C2	N5	C7	C11	151.3°	178.1°
N5	C2	C6	C12	37.4°	38.7°
N5	C2	C6	H61	162.7°	157.0°
N5	C2	C6	H62	87.9°	79.5°
C2	N5	C7	O13	180.0°	159.7°
C2	N5	C11	C12	0.4°	27.7°
C2	N5	C11	H111	124.9°	91.6°
C2	N5	C11	H112	125.7°	147.0°
C6	C2	N5	C7	130.5°	137.2°
C6	C2	N5	C11	23.5°	41.7°
C2	C6	C12	H61	125.3°	118.3°
C2	C6	C12	H62	125.3°	118.2°
C2	C6	H61	H62	120.5°	123.4°
C2	C6	C12	C11	39.7°	21.8°
C2	C6	C12	H121	85.6°	97.0°
C2	C6	C12	H122	164.9°	140.7°
H2	C2	N5	C7	113.9°	102.5°
H2	C2	N5	C11	92.0°	78.6°
H2	C2	C6	C12	94.1°	81.7°
H2	C2	C6	H61	31.2°	36.6°
H2	C2	C6	H62	140.6°	160.1°
C3	C7	N5	O13	179.8°	179.9°
C3	C7	N5	C11	151.5°	157.7°
C7	C3	C8	C14	179.9°	179.9°
C7	C3	C8	H8	0.1°	0.1°
C8	C3	C7	N5	179.2°	167.8°
C8	C3	C7	O13	0.6°	12.2°
C3	C8	C14	H8	180.0°	179.9°
C3	C8	C14	C9	0.8°	0.2°
C3	C8	C14	H14	179.2°	179.8°
C4	C9	C14	C8	0.3°	0.2°
C4	C9	C14	H9	180.0°	179.9°
C9	C4	N10	C15	7.7°	24.7°
C9	C4	N10	H10	117.5°	155.3°
C4	C9	C14	H14	179.7°	179.8°
N10	C4	C9	C14	178.6°	179.9°
N10	C4	C9	H9	1.4°	0.1°
C4	N10	C15	H10	125.3°	180.0°
C4	N10	C15	N16	178.1°	173.6°
C4	N10	C15	O17	0.7°	6.1°
C7	N5	C11	C12	151.9°	150.4°
C7	N5	C11	H111	26.6°	90.3°
C7	N5	C11	H112	82.9°	31.1°
N5	C11	C12	C6	24.6°	2.8°
C11	N5	C7	O13	28.7°	22.2°
N5	C11	C12	H111	125.3°	119.3°
N5	C11	C12	H112	125.3°	119.3°
N5	C11	H111	H112	121.2°	121.4°
N5	C11	C12	H121	100.7°	121.6°
N5	C11	C12	H122	149.8°	116.0°
C12	C6	H61	H62	120.5°	123.5°
C6	C12	C11	H121	125.3°	118.8°
C6	C12	C11	H122	125.3°	118.9°
C6	C12	C11	H111	100.7°	116.5°
C6	C12	C11	H112	149.8°	122.1°
C6	C12	H121	H122	120.0°	122.3°
H61	C6	C12	C11	165.0°	140.2°
H61	C6	C12	H121	39.7°	21.4°
H61	C6	C12	H122	69.8°	101.0°
H62	C6	C12	C11	85.6°	96.4°
H62	C6	C12	H121	149.1°	144.8°
H62	C6	C12	H122	39.7°	22.5°
C8	C14	C9	H14	180.0°	180.0°
C8	C14	C9	H9	179.7°	179.8°
H8	C8	C14	C9	179.2°	179.7°
H8	C8	C14	H14	0.8°	0.3°
H9	C9	C14	H14	0.3°	0.2°
N10	C15	N16	O17	177.4°	179.7°
N10	C15	N16	C18	7.1°	179.7°
N10	C15	N16	H16	172.8°	0.3°
H10	N10	C15	N16	56.6°	6.4°
H10	N10	C15	O17	125.9°	173.9°
C12	C11	H111	H112	121.2°	121.3°
C11	C12	H121	H122	119.9°	122.3°
H111	C11	C12	H121	134.0°	2.3°
H111	C11	C12	H122	24.5°	124.6°
H112	C11	C12	H121	24.5°	119.1°
H112	C11	C12	H122	84.9°	3.2°
C15	N16	C18	H16	180.0°	180.0°
C15	N16	C18	C19	160.1°	0.0°
C15	N16	C18	N20	19.1°	179.7°
O17	C15	N16	C18	175.5°	0.0°
O17	C15	N16	H16	4.6°	180.0°
N16	C18	C19	N20	179.4°	179.7°
N16	C18	C19	C21	179.1°	180.0°
N16	C18	C19	H19	0.9°	0.0°
N16	C18	N20	N22	178.9°	179.9°
H16	N16	C18	C19	19.9°	180.0°
H16	N16	C18	N20	160.8°	0.3°
C18	C19	C21	H19	180.0°	180.0°
C19	C18	N20	N22	0.5°	0.4°
C18	C19	C21	N22	0.0°	0.0°
C18	C19	C21	C23	178.4°	180.0°
N20	C18	C19	C21	0.3°	0.3°
N20	C18	C19	H19	179.7°	179.7°
C18	N20	N22	C21	0.4°	0.4°
C18	N20	N22	H22	179.6°	179.9°
C19	C21	N22	N20	0.3°	0.3°
C19	C21	N22	C23	178.4°	180.0°
C19	C21	N22	H22	179.7°	179.9°
C19	C21	C23	C24	170.7°	121.6°
C19	C21	C23	N25	59.6°	123.0°
C19	C21	C23	H23	52.5°	0.7°
H19	C19	C21	N22	180.0°	180.0°
H19	C19	C21	C23	1.6°	0.0°
N20	N22	C21	H22	180.0°	179.7°
N20	N22	C21	C23	178.7°	179.7°
N22	C21	C23	C24	7.5°	58.4°
N22	C21	C23	N25	122.2°	57.0°
N22	C21	C23	H23	125.7°	179.3°
C23	C21	N22	H22	1.3°	0.1°
C21	C23	C24	N25	137.5°	119.0°
C21	C23	C24	H23	105.4°	122.3°
C21	C23	N25	H23	103.8°	122.3°
C21	C23	C24	C26	174.4°	142.6°
C21	C23	C24	H241	60.3°	23.8°
C21	C23	C24	H242	49.1°	98.4°
C21	C23	N25	C27	178.9°	158.2°
C21	C23	N25	H25	53.6°	89.0°
C24	C23	N25	H23	121.5°	118.8°
C23	C24	C26	H241	125.3°	118.8°
C23	C24	C26	H242	125.3°	119.0°
C23	C24	H241	H242	120.7°	122.2°
C24	C23	N25	C27	44.1°	39.3°
C24	C23	N25	H25	81.1°	152.0°
C23	C24	C26	C27	15.9°	0.1°
C23	C24	C26	H261	109.4°	118.9°
C23	C24	C26	H262	141.2°	119.0°
N25	C23	C24	C26	36.9°	23.7°
N25	C23	C24	H241	162.2°	95.1°
N25	C23	C24	H242	88.4°	142.7°
C23	N25	C27	H25	125.2°	112.9°
C23	N25	C27	C26	33.0°	39.3°
C23	N25	C27	H271	158.3°	158.1°
C23	N25	C27	H272	92.2°	79.5°
H23	C23	C24	C26	80.2°	95.1°
H23	C23	C24	H241	45.0°	146.1°
H23	C23	C24	H242	154.5°	23.9°
H23	C23	N25	C27	77.4°	79.5°
H23	C23	N25	H25	157.4°	33.3°
C26	C24	H241	H242	120.7°	122.2°
C24	C26	C27	N25	9.1°	23.8°
C24	C26	C27	H261	125.3°	119.0°
C24	C26	C27	H262	125.2°	118.9°
C24	C26	H261	H262	120.0°	122.2°
C24	C26	C27	H271	134.3°	142.7°
C24	C26	C27	H272	116.2°	94.9°
H241	C24	C26	C27	141.2°	118.9°
H241	C24	C26	H261	15.9°	0.1°
H241	C24	C26	H262	93.6°	122.2°
H242	C24	C26	C27	109.4°	118.9°
H242	C24	C26	H261	125.3°	122.1°
H242	C24	C26	H262	15.9°	0.0°
N25	C27	C26	H271	125.3°	118.9°
N25	C27	C26	H272	125.3°	118.7°
N25	C27	C26	H261	134.3°	95.2°
N25	C27	C26	H262	116.2°	142.7°
N25	C27	H271	H272	119.8°	122.4°
H25	N25	C27	C26	92.2°	152.2°
H25	N25	C27	H271	33.0°	89.0°
H25	N25	C27	H272	142.6°	33.5°
C27	C26	H261	H262	120.0°	122.1°
C26	C27	H271	H272	119.8°	122.4°
H261	C26	C27	H271	100.4°	23.7°
H261	C26	C27	H272	9.1°	146.1°
H262	C26	C27	H271	9.1°	98.4°
H262	C26	C27	H272	118.6°	24.0°

Definition date:	2001-02-09
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	1GIJ