JPC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.46Å	1.54Å
N1	C5	sing	1.35Å	1.45Å
N1	C15	sing	1.39Å	1.45Å
C2	C3	sing	1.53Å	1.55Å
C2	C4	sing	1.53Å	1.57Å
C2	H2	sing	1.09Å	1.12Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.12Å
C3	H33	sing	1.09Å	1.11Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C4	H43	sing	1.09Å	1.11Å
C5	O6	doub	1.22Å	1.23Å
C5	C7	sing	1.48Å	1.54Å
C7	C8	doub	1.40Å	1.44Å	Aromatic
C7	C12	sing	1.40Å	1.48Å	Aromatic
C8	C9	sing	1.38Å	1.43Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	doub	1.39Å	1.44Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	sing	1.38Å	1.45Å	Aromatic
C10	CL13	sing	1.74Å	1.70Å
C11	C12	doub	1.38Å	1.44Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	CL14	sing	1.74Å	1.76Å
C15	C16	doub	1.40Å	1.41Å	Aromatic
C15	C19	sing	1.37Å	1.44Å	Aromatic
C16	S17	sing	1.78Å	1.71Å	Aromatic
C16	C20	sing	1.41Å	1.50Å
S17	C18	sing	1.78Å	1.71Å	Aromatic
C18	C19	doub	1.38Å	1.38Å	Aromatic
C18	C23	sing	1.48Å	1.49Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	O21	sing	1.35Å	1.23Å
C20	O22	doub	1.22Å	1.25Å
O21	H21	sing	0.97Å	0.95Å
C23	C24	doub	1.39Å	1.46Å	Aromatic
C23	C28	sing	1.40Å	1.46Å	Aromatic
C24	C25	sing	1.38Å	1.44Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	C26	doub	1.38Å	1.44Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	C27	sing	1.38Å	1.44Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	C28	doub	1.38Å	1.43Å	Aromatic
C27	H27	sing	1.08Å	1.10Å
C28	H28	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C5	113.7°	120.0°
C2	N1	C15	122.2°	120.0°
N1	C2	C3	113.1°	109.5°
N1	C2	C4	114.0°	109.4°
N1	C2	H2	102.9°	109.5°
C5	N1	C15	124.0°	119.9°
N1	C5	O6	123.6°	120.0°
N1	C5	C7	121.7°	120.0°
N1	C15	C16	130.5°	120.9°
N1	C15	C19	123.3°	120.8°
C3	C2	C4	107.1°	109.4°
C3	C2	H2	110.3°	109.5°
C2	C3	H31	110.9°	109.4°
C2	C3	H32	113.1°	109.5°
C2	C3	H33	110.9°	109.5°
C4	C2	H2	109.4°	109.5°
C2	C4	H41	110.5°	109.4°
C2	C4	H42	114.0°	109.4°
C2	C4	H43	110.6°	109.5°
H31	C3	H32	110.9°	109.4°
H31	C3	H33	99.4°	109.5°
H32	C3	H33	110.9°	109.5°
H41	C4	H42	110.6°	109.5°
H41	C4	H43	99.7°	109.5°
H42	C4	H43	110.6°	109.5°
O6	C5	C7	114.7°	120.0°
C5	C7	C8	117.1°	120.1°
C5	C7	C12	123.1°	120.1°
C8	C7	C12	119.7°	119.8°
C7	C8	C9	120.8°	119.8°
C7	C8	H8	119.7°	120.1°
C7	C12	C11	118.6°	119.8°
C7	C12	CL14	123.1°	120.1°
C9	C8	H8	119.5°	120.0°
C8	C9	C10	119.9°	120.2°
C8	C9	H9	120.0°	120.0°
C10	C9	H9	120.1°	119.9°
C9	C10	C11	120.3°	120.3°
C9	C10	CL13	119.6°	119.8°
C11	C10	CL13	120.1°	119.9°
C10	C11	C12	120.6°	120.1°
C10	C11	H11	119.9°	119.9°
C12	C11	H11	119.5°	119.9°
C11	C12	CL14	118.2°	120.1°
C16	C15	C19	106.1°	118.4°
C15	C16	S17	114.3°	102.1°
C15	C16	C20	126.0°	128.9°
C15	C19	C18	118.0°	118.8°
C15	C19	H19	122.8°	120.6°
S17	C16	C20	119.7°	129.0°
C16	S17	C18	93.0°	98.4°
C16	C20	O21	117.9°	120.0°
C16	C20	O22	116.6°	120.0°
S17	C18	C19	108.5°	102.4°
S17	C18	C23	124.8°	128.8°
C19	C18	C23	126.7°	128.8°
C18	C19	H19	119.1°	120.6°
C18	C23	C24	120.9°	120.2°
C18	C23	C28	121.6°	120.1°
O21	C20	O22	125.5°	120.0°
C20	O21	H21	117.9°	106.8°
C24	C23	C28	117.5°	119.7°
C23	C24	C25	121.2°	119.9°
C23	C24	H24	120.1°	120.1°
C23	C28	C27	121.1°	119.8°
C23	C28	H28	120.5°	120.1°
C25	C24	H24	118.7°	120.1°
C24	C25	C26	119.9°	120.1°
C24	C25	H25	120.0°	119.9°
C26	C25	H25	120.1°	120.0°
C25	C26	C27	120.1°	120.3°
C25	C26	H26	120.0°	119.9°
C27	C26	H26	119.9°	119.8°
C26	C27	C28	120.2°	120.2°
C26	C27	H27	120.1°	119.9°
C28	C27	H27	119.8°	119.9°
C27	C28	H28	118.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C5	C15	180.0°	179.9°
N1	C2	C3	C4	126.5°	120.0°
N1	C2	C3	H2	114.6°	120.1°
N1	C2	C4	H2	114.5°	120.0°
N1	C2	C3	H31	54.7°	68.3°
N1	C2	C3	H32	180.0°	51.7°
N1	C2	C3	H33	54.7°	171.7°
N1	C2	C4	H41	54.7°	63.7°
N1	C2	C4	H42	180.0°	176.3°
N1	C2	C4	H43	54.7°	56.3°
C2	N1	C5	O6	0.2°	9.5°
C2	N1	C5	C7	179.7°	170.5°
C2	N1	C15	C16	100.2°	107.9°
C2	N1	C15	C19	79.7°	72.3°
C5	N1	C2	C3	82.8°	50.5°
C5	N1	C2	C4	154.5°	69.4°
C5	N1	C2	H2	36.2°	170.6°
N1	C5	O6	C7	179.9°	179.9°
N1	C5	C7	C8	104.5°	41.4°
N1	C5	C7	C12	75.4°	138.9°
C5	N1	C15	C16	79.8°	72.0°
C5	N1	C15	C19	100.3°	107.7°
C15	N1	C2	C3	97.2°	129.4°
C15	N1	C2	C4	25.5°	110.6°
C15	N1	C2	H2	143.8°	9.3°
C15	N1	C5	O6	179.8°	170.6°
C15	N1	C5	C7	0.3°	9.5°
N1	C15	C16	C19	180.0°	179.8°
N1	C15	C16	S17	180.0°	179.9°
N1	C15	C16	C20	0.0°	0.2°
N1	C15	C19	C18	180.0°	180.0°
N1	C15	C19	H19	0.0°	0.0°
C3	C2	C4	H2	119.5°	120.0°
C2	C3	H31	H32	126.5°	120.0°
C2	C3	H31	H33	116.7°	120.0°
C2	C3	H32	H33	125.3°	120.0°
C3	C2	C4	H41	71.2°	176.3°
C3	C2	C4	H42	54.1°	56.3°
C3	C2	C4	H43	179.3°	63.7°
C4	C2	C3	H31	178.8°	171.8°
C4	C2	C3	H32	53.5°	68.3°
C4	C2	C3	H33	71.7°	51.7°
C2	C4	H41	H42	127.2°	120.0°
C2	C4	H41	H43	116.4°	120.0°
C2	C4	H42	H43	125.3°	120.0°
H2	C2	C3	H31	59.9°	51.8°
H2	C2	C3	H32	65.4°	171.7°
H2	C2	C3	H33	169.3°	68.3°
H2	C2	C4	H41	169.2°	56.3°
H2	C2	C4	H42	65.5°	63.7°
H2	C2	C4	H43	59.8°	176.3°
H31	C3	H32	H33	109.5°	120.0°
H41	C4	H42	H43	109.5°	120.0°
O6	C5	C7	C8	75.6°	138.6°
O6	C5	C7	C12	104.5°	41.0°
C5	C7	C8	C12	179.9°	179.7°
C5	C7	C8	C9	179.6°	180.0°
C5	C7	C8	H8	0.4°	0.1°
C5	C7	C12	C11	179.4°	179.8°
C5	C7	C12	CL14	0.3°	0.3°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.0°	0.0°
C7	C8	C9	H9	179.9°	180.0°
C8	C7	C12	C11	0.5°	0.6°
C8	C7	C12	CL14	179.8°	180.0°
C12	C7	C8	C9	0.3°	0.3°
C12	C7	C8	H8	179.7°	179.8°
C7	C12	C11	C10	0.4°	0.5°
C7	C12	C11	CL14	179.8°	179.4°
C7	C12	C11	H11	179.6°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	CL13	179.9°	180.0°
H8	C8	C9	C10	180.0°	179.9°
H8	C8	C9	H9	0.1°	0.0°
C9	C10	C11	CL13	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.2°
C9	C10	C11	H11	179.9°	180.0°
H9	C9	C10	C11	179.9°	180.0°
H9	C9	C10	CL13	0.1°	0.0°
C10	C11	C12	H11	180.0°	179.7°
C10	C11	C12	CL14	179.8°	180.0°
CL13	C10	C11	C12	180.0°	179.7°
CL13	C10	C11	H11	0.1°	0.0°
H11	C11	C12	CL14	0.2°	0.3°
C15	C16	S17	C20	180.0°	179.7°
C15	C16	S17	C18	0.1°	0.3°
C16	C15	C19	C18	0.1°	0.2°
C16	C15	C19	H19	179.9°	179.8°
C15	C16	C20	O21	179.7°	179.6°
C15	C16	C20	O22	0.3°	0.4°
C19	C15	C16	S17	0.0°	0.3°
C19	C15	C16	C20	180.0°	180.0°
C15	C19	C18	S17	0.1°	0.0°
C15	C19	C18	H19	180.0°	180.0°
C15	C19	C18	C23	180.0°	180.0°
C16	S17	C18	C19	0.1°	0.2°
C16	S17	C18	C23	179.9°	179.9°
S17	C16	C20	O21	0.3°	0.0°
S17	C16	C20	O22	179.7°	180.0°
C20	C16	S17	C18	180.0°	180.0°
C16	C20	O21	O22	180.0°	180.0°
C16	C20	O21	H21	180.0°	180.0°
S17	C18	C19	C23	179.9°	179.9°
S17	C18	C19	H19	179.9°	180.0°
S17	C18	C23	C24	20.7°	140.0°
S17	C18	C23	C28	159.4°	39.8°
C19	C18	C23	C24	159.1°	39.9°
C19	C18	C23	C28	20.7°	140.3°
C23	C18	C19	H19	0.0°	0.1°
C18	C23	C24	C28	179.9°	179.8°
C18	C23	C24	C25	179.8°	179.7°
C18	C23	C24	H24	0.2°	0.1°
C18	C23	C28	C27	179.9°	180.0°
C18	C23	C28	H28	0.1°	0.0°
O22	C20	O21	H21	0.0°	0.0°
C23	C24	C25	H24	180.0°	179.6°
C23	C24	C25	C26	0.0°	0.5°
C23	C24	C25	H25	180.0°	179.8°
C24	C23	C28	C27	0.0°	0.2°
C24	C23	C28	H28	180.0°	179.9°
C28	C23	C24	C25	0.0°	0.4°
C28	C23	C24	H24	180.0°	180.0°
C23	C28	C27	C26	0.1°	0.0°
C23	C28	C27	H28	180.0°	180.0°
C23	C28	C27	H27	179.9°	180.0°
C24	C25	C26	H25	180.0°	179.7°
C24	C25	C26	C27	0.0°	0.3°
C24	C25	C26	H26	179.9°	179.8°
H24	C24	C25	C26	180.0°	179.9°
H24	C24	C25	H25	0.1°	0.2°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	0.1°	0.0°
C25	C26	C27	H27	179.9°	179.9°
H25	C25	C26	C27	180.0°	180.0°
H25	C25	C26	H26	0.0°	0.0°
C26	C27	C28	H27	180.0°	179.9°
C26	C27	C28	H28	180.0°	179.9°
H26	C26	C27	C28	179.9°	180.0°
H26	C26	C27	H27	0.1°	0.1°
H27	C27	C28	H28	0.1°	0.0°

Definition date:	2005-03-02
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1YVZ