1PU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.50Å	1.52Å
C1	C3	doub	1.40Å	1.43Å	Aromatic
C1	C4	sing	1.38Å	1.41Å	Aromatic
C2	C6	sing	1.54Å	1.54Å
C2	N5	sing	1.48Å	1.46Å
C2	H2	sing	1.09Å	1.12Å
C3	C7	sing	1.48Å	1.46Å
C3	C8	sing	1.39Å	1.41Å	Aromatic
C7	N5	sing	1.34Å	1.35Å
C7	O13	doub	1.21Å	1.21Å
C6	C12	sing	1.55Å	1.54Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C4	C9	doub	1.39Å	1.41Å	Aromatic
C4	N10	sing	1.40Å	1.45Å
N5	C11	sing	1.47Å	1.47Å
C8	C14	doub	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C14	sing	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
N10	C15	sing	1.35Å	1.32Å
N10	H10	sing	0.97Å	1.02Å
C11	C12	sing	1.55Å	1.54Å
C11	H111	sing	1.09Å	1.11Å
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	1.23Å
N16	C18	sing	1.39Å	1.42Å
N16	H16	sing	0.97Å	1.02Å
C18	C19	doub	1.39Å	1.40Å	Aromatic
C18	N20	sing	1.32Å	1.33Å	Aromatic
C19	C21	sing	1.38Å	1.41Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
N20	C22	doub	1.32Å	1.33Å	Aromatic
C21	C23	doub	1.39Å	1.40Å	Aromatic
C21	H21	sing	1.08Å	1.10Å
C22	C23	sing	1.38Å	1.40Å	Aromatic
C22	H22	sing	1.08Å	1.10Å
C23	H23	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	107.2°	106.1°
C2	C1	C4	132.3°	133.8°
C1	C2	C6	118.8°	112.0°
C1	C2	N5	102.0°	105.3°
C1	C2	H2	105.7°	111.8°
C3	C1	C4	120.5°	120.1°
C1	C3	C7	109.6°	108.0°
C1	C3	C8	120.9°	119.4°
C1	C4	C9	117.3°	119.9°
C1	C4	N10	119.3°	120.0°
C6	C2	N5	99.1°	104.3°
C6	C2	H2	108.4°	111.4°
C2	C6	C12	103.9°	104.6°
C2	C6	H61	114.3°	110.4°
C2	C6	H62	114.3°	110.5°
N5	C2	H2	123.7°	111.6°
C2	N5	C7	114.9°	107.4°
C2	N5	C11	115.3°	104.0°
C7	C3	C8	129.5°	132.6°
C3	C7	N5	106.2°	109.4°
C3	C7	O13	125.6°	125.3°
C3	C8	C14	118.3°	120.1°
C3	C8	H8	121.5°	119.9°
N5	C7	O13	128.1°	125.3°
C7	N5	C11	123.0°	148.6°
C12	C6	H61	114.3°	110.4°
C12	C6	H62	114.3°	110.3°
C6	C12	C11	105.7°	104.9°
C6	C12	H121	113.6°	110.3°
C6	C12	H122	113.6°	110.4°
H61	C6	H62	96.1°	110.4°
C9	C4	N10	123.5°	120.1°
C4	C9	C14	121.8°	120.1°
C4	C9	H9	119.3°	119.9°
C4	N10	C15	133.2°	120.0°
C4	N10	H10	104.0°	120.0°
N5	C11	C12	101.6°	104.2°
N5	C11	H111	115.2°	110.4°
N5	C11	H112	115.2°	110.6°
C14	C8	H8	120.2°	120.0°
C8	C14	C9	121.2°	120.4°
C8	C14	H14	118.8°	119.8°
C14	C9	H9	118.9°	120.0°
C9	C14	H14	120.0°	119.8°
C15	N10	H10	104.1°	120.0°
N10	C15	N16	116.6°	120.0°
N10	C15	O17	121.4°	119.9°
C12	C11	H111	115.2°	110.4°
C12	C11	H112	115.2°	110.5°
C11	C12	H121	113.6°	110.4°
C11	C12	H122	113.6°	110.4°
H111	C11	H112	95.3°	110.5°
H121	C12	H122	96.8°	110.4°
N16	C15	O17	122.0°	120.1°
C15	N16	C18	133.1°	120.0°
C15	N16	H16	108.9°	120.0°
C18	N16	H16	118.0°	119.9°
N16	C18	C19	123.9°	119.7°
N16	C18	N20	115.8°	119.7°
C19	C18	N20	120.4°	120.6°
C18	C19	C21	118.1°	119.1°
C18	C19	H19	120.4°	120.5°
C18	N20	C22	122.8°	121.6°
C21	C19	H19	121.5°	120.4°
C19	C21	C23	120.0°	118.5°
C19	C21	H21	120.4°	120.8°
N20	C22	C23	120.8°	120.8°
N20	C22	H22	117.3°	119.5°
C23	C21	H21	119.7°	120.8°
C21	C23	C22	118.0°	119.4°
C21	C23	H23	121.2°	120.3°
C23	C22	H22	122.0°	119.6°
C22	C23	H23	120.8°	120.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	C4	179.6°	179.4°
C1	C2	C6	N5	109.2°	113.4°
C1	C2	C6	H2	120.5°	126.1°
C1	C2	N5	H2	118.4°	121.5°
C2	C1	C3	C7	0.1°	0.0°
C2	C1	C3	C8	179.9°	179.2°
C1	C2	N5	C7	0.0°	19.2°
C1	C2	C6	C12	146.0°	139.0°
C1	C2	C6	H61	20.7°	20.2°
C1	C2	C6	H62	88.8°	102.3°
C2	C1	C4	C9	179.9°	179.9°
C2	C1	C4	N10	0.0°	0.1°
C1	C2	N5	C11	152.1°	159.9°
C3	C1	C2	C6	107.6°	123.9°
C3	C1	C2	N5	0.0°	11.1°
C3	C1	C2	H2	130.5°	110.2°
C1	C3	C7	C8	179.8°	179.1°
C1	C3	C7	N5	0.1°	12.7°
C1	C3	C7	O13	180.0°	167.4°
C3	C1	C4	C9	0.6°	1.0°
C3	C1	C4	N10	179.4°	179.3°
C1	C3	C8	C14	0.2°	1.0°
C1	C3	C8	H8	179.8°	179.0°
C4	C1	C2	C6	72.8°	55.4°
C4	C1	C2	N5	179.6°	168.1°
C4	C1	C2	H2	49.0°	70.5°
C4	C1	C3	C7	179.7°	179.4°
C4	C1	C3	C8	0.5°	1.4°
C1	C4	C9	N10	180.0°	179.7°
C1	C4	C9	C14	0.4°	0.2°
C1	C4	C9	H9	179.7°	179.8°
C1	C4	N10	C15	178.4°	155.6°
C1	C4	N10	H10	53.2°	24.4°
C6	C2	N5	H2	119.4°	120.4°
C6	C2	N5	C7	122.2°	137.3°
C2	C6	C12	H61	125.3°	118.8°
C2	C6	C12	H62	125.3°	118.8°
C2	C6	H61	H62	120.2°	122.5°
C6	C2	N5	C11	29.9°	41.7°
C2	C6	C12	C11	33.3°	1.1°
C2	C6	C12	H121	158.6°	119.9°
C2	C6	C12	H122	91.9°	117.7°
C2	N5	C7	C3	0.1°	19.6°
C2	N5	C7	C11	149.7°	178.2°
C2	N5	C7	O13	179.9°	160.4°
N5	C2	C6	C12	36.7°	25.7°
N5	C2	C6	H61	88.6°	93.1°
N5	C2	C6	H62	162.0°	144.4°
C2	N5	C11	C12	9.8°	40.8°
C2	N5	C11	H111	115.5°	159.5°
C2	N5	C11	H112	135.1°	77.9°
H2	C2	N5	C7	118.4°	102.3°
H2	C2	C6	C12	93.5°	94.9°
H2	C2	C6	H61	141.2°	146.3°
H2	C2	C6	H62	31.8°	23.8°
H2	C2	N5	C11	89.5°	78.7°
C3	C7	N5	O13	179.8°	180.0°
C3	C7	N5	C11	149.8°	158.6°
C7	C3	C8	C14	180.0°	180.0°
C7	C3	C8	H8	0.1°	0.0°
C8	C3	C7	N5	179.9°	168.3°
C8	C3	C7	O13	0.3°	11.7°
C3	C8	C14	H8	180.0°	180.0°
C3	C8	C14	C9	0.0°	0.2°
C3	C8	C14	H14	180.0°	179.7°
C7	N5	C11	C12	139.8°	137.4°
C7	N5	C11	H111	94.9°	18.7°
C7	N5	C11	H112	14.5°	103.9°
O13	C7	N5	C11	30.3°	21.4°
C12	C6	H61	H62	120.2°	122.3°
C6	C12	C11	N5	15.1°	24.0°
C6	C12	C11	H121	125.3°	118.8°
C6	C12	C11	H122	125.3°	118.9°
C6	C12	C11	H111	140.4°	142.6°
C6	C12	C11	H112	110.1°	94.8°
C6	C12	H121	H122	119.5°	122.3°
H61	C6	C12	C11	91.9°	117.7°
H61	C6	C12	H121	33.3°	1.1°
H61	C6	C12	H122	142.8°	123.5°
H62	C6	C12	C11	158.6°	119.9°
H62	C6	C12	H121	76.1°	121.3°
H62	C6	C12	H122	33.3°	1.1°
C4	C9	C14	C8	0.1°	0.2°
C4	C9	C14	H9	180.0°	180.0°
C9	C4	N10	C15	1.6°	24.7°
C9	C4	N10	H10	126.8°	155.3°
C4	C9	C14	H14	180.0°	179.9°
N10	C4	C9	C14	179.7°	179.9°
N10	C4	C9	H9	0.3°	0.1°
C4	N10	C15	H10	125.2°	180.0°
C4	N10	C15	N16	177.1°	174.1°
C4	N10	C15	O17	3.5°	6.1°
N5	C11	C12	H111	125.3°	118.6°
N5	C11	C12	H112	125.2°	118.8°
N5	C11	H111	H112	121.1°	122.7°
N5	C11	C12	H121	140.4°	94.8°
N5	C11	C12	H122	110.2°	142.9°
C8	C14	C9	H14	180.0°	179.9°
C8	C14	C9	H9	180.0°	179.8°
H8	C8	C14	C9	180.0°	179.8°
H8	C8	C14	H14	0.0°	0.3°
H9	C9	C14	H14	0.0°	0.1°
N10	C15	N16	O17	179.4°	179.8°
N10	C15	N16	C18	8.9°	175.2°
N10	C15	N16	H16	171.1°	4.9°
H10	N10	C15	N16	51.8°	5.9°
H10	N10	C15	O17	128.8°	174.0°
C12	C11	H111	H112	121.1°	122.6°
C11	C12	H121	H122	119.5°	122.3°
H111	C11	C12	H121	94.3°	23.8°
H111	C11	C12	H122	15.1°	98.5°
H112	C11	C12	H121	15.1°	146.4°
H112	C11	C12	H122	124.6°	24.1°
C15	N16	C18	H16	180.0°	179.9°
C15	N16	C18	C19	168.3°	175.0°
C15	N16	C18	N20	11.5°	4.7°
O17	C15	N16	C18	170.5°	5.0°
O17	C15	N16	H16	9.5°	175.0°
N16	C18	C19	N20	179.8°	179.7°
N16	C18	C19	C21	179.6°	180.0°
N16	C18	C19	H19	0.4°	0.1°
N16	C18	N20	C22	179.7°	179.8°
H16	N16	C18	C19	11.7°	5.1°
H16	N16	C18	N20	168.5°	175.2°
C18	C19	C21	H19	180.0°	179.9°
C19	C18	N20	C22	0.1°	0.6°
C18	C19	C21	C23	0.1°	0.1°
C18	C19	C21	H21	179.9°	179.9°
N20	C18	C19	C21	0.2°	0.3°
N20	C18	C19	H19	179.8°	179.7°
C18	N20	C22	C23	0.1°	0.6°
C18	N20	C22	H22	180.0°	179.7°
C19	C21	C23	H21	180.0°	180.0°
C19	C21	C23	C22	0.1°	0.1°
C19	C21	C23	H23	179.9°	180.0°
H19	C19	C21	C23	179.9°	180.0°
H19	C19	C21	H21	0.1°	0.0°
N20	C22	C23	C21	0.2°	0.3°
N20	C22	C23	H22	180.0°	179.8°
N20	C22	C23	H23	179.8°	179.8°
C21	C23	C22	H23	180.0°	179.9°
C21	C23	C22	H22	179.8°	179.9°
H21	C21	C23	C22	179.9°	179.9°
H21	C21	C23	H23	0.1°	0.1°
H22	C22	C23	H23	0.1°	0.0°

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