932

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C1	sing	1.40Å	1.42Å
C1	C6	doub	1.39Å	1.47Å	Aromatic
C1	C7	sing	1.39Å	1.39Å	Aromatic
C3	N2	sing	1.35Å	1.37Å
N2	C11	sing	1.46Å	1.49Å
O26	C3	doub	1.21Å	1.24Å
C4	C3	sing	1.51Å	1.51Å
C4	C5	sing	1.53Å	1.52Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	C6	sing	1.51Å	1.51Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C6	C10	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.39Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C10	C9	doub	1.38Å	1.39Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C12	C11	sing	1.51Å	1.51Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
N14	C12	sing	1.35Å	1.32Å
C12	O13	doub	1.21Å	1.23Å
C15	N14	sing	1.39Å	1.37Å
N14	HN14	sing	0.97Å	1.00Å
C19	C15	doub	1.37Å	1.47Å	Aromatic
C15	S16	sing	1.76Å	1.71Å	Aromatic
C17	S16	sing	1.76Å	1.77Å	Aromatic
C18	C17	doub	1.33Å	1.41Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C25	C18	sing	1.51Å	1.52Å
C18	C19	sing	1.44Å	1.50Å	Aromatic
C20	C19	sing	1.48Å	1.50Å	Aromatic
N21	C20	sing	1.35Å	1.31Å	Aromatic
C20	N24	doub	1.32Å	1.33Å	Aromatic
N22	N21	sing	1.40Å	1.40Å	Aromatic
N22	C23	doub	1.31Å	1.34Å	Aromatic
C23	N24	sing	1.33Å	1.36Å	Aromatic
C23	H23	sing	1.08Å	1.08Å
C25	H25	sing	1.09Å	1.10Å
C25	H25A	sing	1.09Å	1.10Å
C25	H25B	sing	1.09Å	1.10Å
N21	HN21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C6	119.8°	120.0°
N2	C1	C7	123.4°	120.2°
C1	N2	C3	118.1°	120.5°
C1	N2	C11	117.8°	119.8°
C6	C1	C7	116.7°	119.8°
C1	C6	C5	118.4°	119.8°
C1	C6	C10	120.6°	120.0°
C1	C7	C8	120.8°	119.9°
C1	C7	H7	119.6°	120.1°
C3	N2	C11	124.1°	119.7°
N2	C3	O26	123.8°	119.7°
N2	C3	C4	120.3°	120.7°
N2	C11	C12	114.1°	109.5°
N2	C11	H11	108.0°	109.5°
N2	C11	H11A	108.0°	109.5°
O26	C3	C4	115.9°	119.6°
C3	C4	C5	110.8°	109.9°
C3	C4	H4	109.1°	109.3°
C3	C4	H4A	109.1°	109.4°
C5	C4	H4	109.0°	109.4°
C5	C4	H4A	109.0°	109.4°
C4	C5	C6	107.2°	109.5°
C4	C5	H5	110.2°	109.5°
C4	C5	H5A	110.2°	109.5°
H4	C4	H4A	109.9°	109.3°
C6	C5	H5	110.2°	109.5°
C6	C5	H5A	110.2°	109.5°
C5	C6	C10	121.0°	120.2°
H5	C5	H5A	108.7°	109.4°
C6	C10	C9	120.5°	120.0°
C6	C10	H10	119.7°	120.0°
C8	C7	H7	119.6°	120.0°
C7	C8	C9	122.6°	120.1°
C7	C8	H8	118.7°	119.9°
C9	C8	H8	118.7°	120.0°
C8	C9	C10	118.8°	120.2°
C8	C9	H9	120.6°	119.9°
C10	C9	H9	120.6°	119.9°
C9	C10	H10	119.8°	120.0°
C12	C11	H11	108.0°	109.4°
C12	C11	H11A	108.0°	109.5°
C11	C12	N14	115.6°	120.0°
C11	C12	O13	124.2°	120.0°
H11	C11	H11A	110.9°	109.5°
N14	C12	O13	120.2°	120.0°
C12	N14	C15	123.5°	120.0°
C12	N14	HN14	118.3°	120.0°
C15	N14	HN14	118.3°	120.0°
N14	C15	C19	123.4°	125.1°
N14	C15	S16	129.1°	125.1°
C19	C15	S16	107.4°	109.8°
C15	C19	C18	113.5°	113.2°
C15	C19	C20	120.0°	123.4°
C15	S16	C17	97.8°	91.9°
S16	C17	C18	108.9°	110.9°
S16	C17	H17	125.5°	124.6°
C18	C17	H17	125.6°	124.5°
C17	C18	C25	117.1°	122.9°
C17	C18	C19	112.3°	114.2°
C25	C18	C19	130.6°	122.9°
C18	C25	H25	109.5°	109.5°
C18	C25	H25A	109.5°	109.5°
C18	C25	H25B	109.5°	109.4°
C18	C19	C20	126.5°	123.4°
C19	C20	N21	124.4°	126.2°
C19	C20	N24	122.2°	126.1°
N21	C20	N24	113.3°	107.7°
C20	N21	N22	105.3°	106.3°
C20	N21	HN21	127.4°	126.8°
C20	N24	C23	105.0°	109.7°
N21	N22	C23	106.7°	107.1°
N22	N21	HN21	127.4°	126.9°
N22	C23	N24	109.7°	109.2°
N22	C23	H23	125.1°	125.4°
N24	C23	H23	125.2°	125.4°
H25	C25	H25A	109.5°	109.5°
H25	C25	H25B	109.4°	109.5°
H25A	C25	H25B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C6	C7	178.7°	179.7°
C1	N2	C3	C11	177.4°	180.0°
C1	N2	C3	O26	178.4°	179.2°
C1	N2	C3	C4	1.8°	0.8°
N2	C1	C6	C5	1.0°	0.0°
N2	C1	C6	C10	178.7°	179.7°
N2	C1	C7	C8	179.8°	179.7°
N2	C1	C7	H7	0.3°	0.3°
C1	N2	C11	C12	86.4°	90.0°
C1	N2	C11	H11	153.6°	150.0°
C1	N2	C11	H11A	33.6°	30.0°
C6	C1	N2	C3	20.5°	18.5°
C6	C1	N2	C11	157.2°	161.6°
C1	C6	C5	C4	36.7°	34.0°
C1	C6	C5	C10	177.6°	179.8°
C1	C6	C5	H5	83.3°	154.0°
C1	C6	C5	H5A	156.7°	86.1°
C6	C1	C7	C8	1.1°	0.0°
C6	C1	C7	H7	178.9°	180.0°
C1	C6	C10	C9	2.6°	0.1°
C1	C6	C10	H10	177.4°	179.9°
C7	C1	N2	C3	161.0°	161.2°
C7	C1	N2	C11	21.4°	18.8°
C7	C1	C6	C5	179.7°	179.7°
C7	C1	C6	C10	2.7°	0.1°
C1	C7	C8	H7	180.0°	180.0°
C1	C7	C8	C9	0.5°	0.0°
C1	C7	C8	H8	179.5°	180.0°
N2	C3	O26	C4	179.8°	180.0°
N2	C3	C4	C5	41.6°	35.2°
N2	C3	C4	H4	161.6°	85.0°
N2	C3	C4	H4A	78.4°	155.3°
C3	N2	C11	C12	96.1°	90.0°
C3	N2	C11	H11	23.9°	29.9°
C3	N2	C11	H11A	143.8°	150.0°
C11	N2	C3	O26	0.9°	0.9°
C11	N2	C3	C4	179.3°	179.2°
N2	C11	C12	H11	120.0°	120.0°
N2	C11	C12	H11A	120.0°	120.0°
N2	C11	H11	H11A	118.1°	120.0°
N2	C11	C12	N14	19.4°	180.0°
N2	C11	C12	O13	161.7°	0.0°
O26	C3	C4	C5	138.5°	144.8°
O26	C3	C4	H4	18.5°	95.1°
O26	C3	C4	H4A	101.5°	24.6°
C3	C4	C5	H4	120.0°	120.1°
C3	C4	C5	H4A	120.0°	120.1°
C3	C4	H4	H4A	119.5°	119.7°
C3	C4	C5	C6	55.7°	48.6°
C3	C4	C5	H5	64.3°	168.6°
C3	C4	C5	H5A	175.7°	71.5°
C5	C4	H4	H4A	119.4°	119.8°
C4	C5	C6	H5	120.0°	120.0°
C4	C5	C6	H5A	120.0°	120.0°
C4	C5	H5	H5A	120.9°	119.9°
C4	C5	C6	C10	141.0°	145.8°
H4	C4	C5	C6	175.7°	71.5°
H4	C4	C5	H5	55.7°	48.5°
H4	C4	C5	H5A	64.3°	168.4°
H4A	C4	C5	C6	64.3°	168.7°
H4A	C4	C5	H5	175.7°	71.3°
H4A	C4	C5	H5A	55.7°	48.7°
C6	C5	H5	H5A	120.9°	120.0°
C5	C6	C10	C9	179.8°	179.7°
C5	C6	C10	H10	0.1°	0.3°
H5	C5	C6	C10	99.1°	25.8°
H5A	C5	C6	C10	21.0°	94.2°
C6	C10	C9	C8	0.9°	0.1°
C6	C10	C9	H10	180.0°	180.0°
C6	C10	C9	H9	179.1°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.7°	0.0°
C7	C8	C9	H9	179.3°	179.9°
H7	C7	C8	C9	179.5°	180.0°
H7	C7	C8	H8	0.5°	0.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	H10	179.2°	180.0°
H8	C8	C9	C10	179.3°	179.9°
H8	C8	C9	H9	0.7°	0.0°
H9	C9	C10	H10	0.9°	0.1°
C12	C11	H11	H11A	118.1°	120.0°
C11	C12	N14	O13	179.0°	180.0°
C11	C12	N14	C15	170.5°	180.0°
C11	C12	N14	HN14	9.4°	0.0°
H11	C11	C12	N14	100.6°	60.0°
H11	C11	C12	O13	78.3°	120.0°
H11A	C11	C12	N14	139.5°	60.0°
H11A	C11	C12	O13	41.6°	120.0°
C12	N14	C15	HN14	180.0°	180.0°
C12	N14	C15	C19	165.4°	174.5°
C12	N14	C15	S16	14.8°	5.2°
O13	C12	N14	C15	8.4°	0.0°
O13	C12	N14	HN14	171.6°	180.0°
N14	C15	C19	S16	179.8°	179.7°
N14	C15	S16	C17	178.7°	180.0°
N14	C15	C19	C18	179.2°	179.8°
N14	C15	C19	C20	2.4°	0.2°
HN14	N14	C15	C19	14.6°	5.5°
HN14	N14	C15	S16	165.2°	174.8°
C19	C15	S16	C17	1.1°	0.3°
C15	C19	C18	C17	0.4°	0.5°
C15	C19	C18	C25	179.9°	179.8°
C15	C19	C18	C20	178.3°	179.6°
C15	C19	C20	N21	169.7°	172.9°
C15	C19	C20	N24	6.5°	6.9°
C15	S16	C17	C18	1.4°	0.0°
C15	S16	C17	H17	178.6°	180.0°
S16	C15	C19	C18	0.6°	0.5°
S16	C15	C19	C20	177.8°	180.0°
S16	C17	C18	H17	180.0°	179.9°
S16	C17	C18	C25	179.1°	180.0°
S16	C17	C18	C19	1.2°	0.3°
C17	C18	C25	C19	179.7°	179.7°
C17	C18	C19	C20	178.6°	179.9°
C17	C18	C25	H25	89.9°	96.4°
C17	C18	C25	H25A	150.1°	143.6°
C17	C18	C25	H25B	30.1°	23.6°
H17	C17	C18	C25	0.9°	0.1°
H17	C17	C18	C19	178.8°	179.8°
C25	C18	C19	C20	1.7°	0.2°
C18	C25	H25	H25A	120.0°	120.0°
C18	C25	H25	H25B	120.0°	120.0°
C18	C25	H25A	H25B	120.0°	119.9°
C18	C19	C20	N21	8.5°	7.5°
C18	C19	C20	N24	175.4°	172.7°
C19	C18	C25	H25	89.8°	83.2°
C19	C18	C25	H25A	30.2°	36.8°
C19	C18	C25	H25B	150.2°	156.7°
C19	C20	N21	N24	176.5°	179.8°
C19	C20	N21	N22	177.4°	180.0°
C19	C20	N24	C23	177.4°	179.8°
C19	C20	N21	HN21	2.7°	0.1°
C20	N21	N22	HN21	180.0°	179.9°
C20	N21	N22	C23	0.6°	0.0°
N21	C20	N24	C23	0.8°	0.4°
N24	C20	N21	N22	0.9°	0.2°
C20	N24	C23	N22	0.4°	0.4°
C20	N24	C23	H23	179.6°	179.8°
N24	C20	N21	HN21	179.1°	179.7°
N21	N22	C23	N24	0.1°	0.3°
N21	N22	C23	H23	179.9°	179.9°
N22	C23	N24	H23	180.0°	179.8°
C23	N22	N21	HN21	179.4°	180.0°
H25	C25	H25A	H25B	120.0°	120.0°

Definition date:	2010-12-09
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3PTG