IPC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.46Å	1.66Å
N1	C5	sing	1.35Å	1.44Å
N1	C14	sing	1.39Å	1.33Å
C2	C3	sing	1.53Å	1.49Å
C2	C4	sing	1.53Å	1.60Å
C2	H2	sing	1.09Å	1.11Å
C3	H31	sing	1.09Å	1.11Å
C3	H32	sing	1.09Å	1.11Å
C3	H33	sing	1.09Å	1.12Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
C4	H43	sing	1.09Å	1.11Å
C5	O6	doub	1.22Å	1.32Å
C5	C7	sing	1.48Å	1.68Å
C7	C8	doub	1.40Å	1.49Å	Aromatic
C7	C12	sing	1.40Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.56Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	doub	1.38Å	1.54Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	sing	1.38Å	1.40Å	Aromatic
C10	C13	sing	1.51Å	1.51Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	H12	sing	1.08Å	1.10Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
C13	H133	sing	1.09Å	1.11Å
C14	C15	doub	1.40Å	1.52Å	Aromatic
C14	C18	sing	1.37Å	1.42Å	Aromatic
C15	S16	sing	1.78Å	1.67Å	Aromatic
C15	C19	sing	1.41Å	1.50Å
S16	C17	sing	1.78Å	1.72Å	Aromatic
C17	C18	doub	1.38Å	1.42Å	Aromatic
C17	C22	sing	1.48Å	1.45Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	O20	sing	1.35Å	1.33Å
C19	O21	doub	1.22Å	1.25Å
O20	H20	sing	0.97Å	0.95Å
C22	C23	doub	1.39Å	1.48Å	Aromatic
C22	C27	sing	1.40Å	1.54Å	Aromatic
C23	C24	sing	1.38Å	1.45Å	Aromatic
C23	H23	sing	1.08Å	1.10Å
C24	C25	doub	1.38Å	1.45Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	C26	sing	1.38Å	1.45Å	Aromatic
C25	H25	sing	1.08Å	1.10Å
C26	C27	doub	1.38Å	1.42Å	Aromatic
C26	H26	sing	1.08Å	1.10Å
C27	H27	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C5	118.4°	120.0°
C2	N1	C14	117.8°	120.1°
N1	C2	C3	117.2°	109.5°
N1	C2	C4	117.0°	109.5°
N1	C2	H2	96.5°	109.5°
C5	N1	C14	123.8°	120.0°
N1	C5	O6	123.9°	120.0°
N1	C5	C7	125.9°	120.0°
N1	C14	C15	123.6°	120.8°
N1	C14	C18	131.5°	120.9°
C3	C2	C4	106.5°	109.4°
C3	C2	H2	109.3°	109.5°
C2	C3	H31	109.4°	109.5°
C2	C3	H32	117.2°	109.5°
C2	C3	H33	109.4°	109.5°
C4	C2	H2	109.6°	109.5°
C2	C4	H41	109.5°	109.4°
C2	C4	H42	117.0°	109.5°
C2	C4	H43	109.5°	109.5°
H31	C3	H32	109.4°	109.4°
H31	C3	H33	100.7°	109.5°
H32	C3	H33	109.4°	109.5°
H41	C4	H42	109.5°	109.5°
H41	C4	H43	100.7°	109.5°
H42	C4	H43	109.5°	109.5°
O6	C5	C7	110.2°	120.0°
C5	C7	C8	116.3°	120.1°
C5	C7	C12	117.8°	120.2°
C8	C7	C12	125.9°	119.7°
C7	C8	C9	109.4°	119.8°
C7	C8	H8	123.4°	120.1°
C7	C12	C11	123.0°	119.9°
C7	C12	H12	118.9°	120.1°
C9	C8	H8	127.1°	120.1°
C8	C9	C10	122.1°	120.2°
C8	C9	H9	119.7°	119.8°
C10	C9	H9	118.2°	120.0°
C9	C10	C11	118.7°	120.3°
C9	C10	C13	123.1°	119.8°
C11	C10	C13	118.3°	119.9°
C10	C11	C12	120.9°	120.1°
C10	C11	H11	119.6°	119.9°
C10	C13	H131	107.4°	109.5°
C10	C13	H132	123.1°	109.5°
C10	C13	H133	107.4°	109.5°
C12	C11	H11	119.6°	120.0°
C11	C12	H12	118.1°	120.0°
H131	C13	H132	107.4°	109.5°
H131	C13	H133	102.4°	109.4°
H132	C13	H133	107.4°	109.5°
C15	C14	C18	104.9°	118.3°
C14	C15	S16	114.7°	102.1°
C14	C15	C19	127.8°	128.9°
C14	C18	C17	117.0°	118.8°
C14	C18	H18	121.3°	120.6°
S16	C15	C19	117.5°	128.9°
C15	S16	C17	93.1°	98.4°
C15	C19	O20	124.5°	120.0°
C15	C19	O21	118.9°	120.0°
S16	C17	C18	110.4°	102.4°
S16	C17	C22	121.8°	128.8°
C18	C17	C22	127.8°	128.8°
C17	C18	H18	121.8°	120.6°
C17	C22	C23	120.7°	120.3°
C17	C22	C27	121.4°	120.1°
O20	C19	O21	116.6°	120.0°
C19	O20	H20	124.5°	106.8°
C23	C22	C27	117.9°	119.6°
C22	C23	C24	120.5°	119.9°
C22	C23	H23	120.8°	120.0°
C22	C27	C26	119.0°	119.9°
C22	C27	H27	124.4°	120.0°
C24	C23	H23	118.7°	120.0°
C23	C24	C25	120.3°	120.1°
C23	C24	H24	119.7°	120.0°
C25	C24	H24	119.9°	119.9°
C24	C25	C26	120.4°	120.3°
C24	C25	H25	119.8°	119.9°
C26	C25	H25	119.8°	119.8°
C25	C26	C27	121.9°	120.1°
C25	C26	H26	120.2°	119.9°
C27	C26	H26	117.8°	120.0°
C26	C27	H27	116.6°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C5	C14	179.9°	179.9°
N1	C2	C3	C4	133.3°	120.0°
N1	C2	C3	H2	108.4°	120.0°
N1	C2	C4	H2	108.4°	120.0°
N1	C2	C3	H31	54.7°	67.8°
N1	C2	C3	H32	180.0°	52.1°
N1	C2	C3	H33	54.8°	172.1°
N1	C2	C4	H41	54.7°	61.8°
N1	C2	C4	H42	180.0°	178.2°
N1	C2	C4	H43	54.8°	58.2°
C2	N1	C5	O6	0.4°	10.3°
C2	N1	C5	C7	179.9°	169.7°
C2	N1	C14	C15	105.6°	103.8°
C2	N1	C14	C18	74.9°	76.3°
C5	N1	C2	C3	85.7°	52.3°
C5	N1	C2	C4	145.9°	67.7°
C5	N1	C2	H2	30.0°	172.4°
N1	C5	O6	C7	179.8°	180.0°
N1	C5	C7	C8	130.1°	38.4°
N1	C5	C7	C12	49.6°	141.3°
C5	N1	C14	C15	74.5°	76.3°
C5	N1	C14	C18	105.0°	103.6°
C14	N1	C2	C3	94.2°	127.7°
C14	N1	C2	C4	34.2°	112.3°
C14	N1	C2	H2	150.1°	7.7°
C14	N1	C5	O6	179.7°	169.6°
C14	N1	C5	C7	0.1°	10.4°
N1	C14	C15	C18	179.6°	179.9°
N1	C14	C15	S16	179.5°	179.8°
N1	C14	C15	C19	0.3°	0.1°
N1	C14	C18	C17	179.5°	180.0°
N1	C14	C18	H18	0.5°	0.1°
C3	C2	C4	H2	118.2°	120.0°
C2	C3	H31	H32	129.7°	119.9°
C2	C3	H31	H33	115.2°	120.1°
C2	C3	H32	H33	125.2°	120.1°
C3	C2	C4	H41	78.7°	178.1°
C3	C2	C4	H42	46.6°	58.2°
C3	C2	C4	H43	171.8°	61.9°
C4	C2	C3	H31	172.0°	172.2°
C4	C2	C3	H32	46.7°	67.9°
C4	C2	C3	H33	78.5°	52.1°
C2	C4	H41	H42	129.5°	120.0°
C2	C4	H41	H43	115.3°	120.0°
C2	C4	H42	H43	125.3°	120.0°
H2	C2	C3	H31	53.7°	52.2°
H2	C2	C3	H32	71.6°	172.1°
H2	C2	C3	H33	163.1°	67.9°
H2	C2	C4	H41	163.2°	58.1°
H2	C2	C4	H42	71.6°	61.8°
H2	C2	C4	H43	53.7°	178.1°
H31	C3	H32	H33	109.5°	120.0°
H41	C4	H42	H43	109.5°	120.0°
O6	C5	C7	C8	49.6°	141.6°
O6	C5	C7	C12	130.7°	38.7°
C5	C7	C8	C12	179.7°	179.7°
C5	C7	C8	C9	179.8°	179.7°
C5	C7	C8	H8	0.2°	0.2°
C5	C7	C12	C11	179.6°	180.0°
C5	C7	C12	H12	0.4°	0.0°
C7	C8	C9	H8	180.0°	179.5°
C7	C8	C9	C10	0.1°	0.6°
C7	C8	C9	H9	179.9°	179.8°
C8	C7	C12	C11	0.0°	0.3°
C8	C7	C12	H12	180.0°	179.8°
C12	C7	C8	C9	0.1°	0.6°
C12	C7	C8	H8	179.9°	180.0°
C7	C12	C11	C10	0.2°	0.0°
C7	C12	C11	H12	180.0°	179.9°
C7	C12	C11	H11	179.8°	180.0°
C8	C9	C10	H9	180.0°	179.7°
C8	C9	C10	C11	0.0°	0.3°
C8	C9	C10	C13	180.0°	179.7°
H8	C8	C9	C10	179.8°	180.0°
H8	C8	C9	H9	0.2°	0.3°
C9	C10	C11	C13	180.0°	180.0°
C9	C10	C11	C12	0.2°	0.0°
C9	C10	C11	H11	179.9°	180.0°
C9	C10	C13	H131	54.7°	90.0°
C9	C10	C13	H132	180.0°	30.0°
C9	C10	C13	H133	54.7°	150.0°
H9	C9	C10	C11	180.0°	179.9°
H9	C9	C10	C13	0.0°	0.1°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	H12	179.8°	179.9°
C11	C10	C13	H131	125.3°	90.0°
C11	C10	C13	H132	0.0°	150.0°
C11	C10	C13	H133	125.3°	30.0°
C13	C10	C11	C12	179.8°	180.0°
C13	C10	C11	H11	0.1°	0.0°
C10	C13	H131	H132	134.2°	120.1°
C10	C13	H131	H133	112.9°	120.0°
C10	C13	H132	H133	125.3°	120.0°
H11	C11	C12	H12	0.2°	0.1°
H131	C13	H132	H133	109.5°	119.9°
C14	C15	S16	C19	179.9°	179.7°
C14	C15	S16	C17	0.1°	0.4°
C15	C14	C18	C17	0.1°	0.2°
C15	C14	C18	H18	179.9°	179.8°
C14	C15	C19	O20	179.9°	179.6°
C14	C15	C19	O21	0.0°	0.4°
C18	C14	C15	S16	0.1°	0.3°
C18	C14	C15	C19	180.0°	180.0°
C14	C18	C17	S16	0.0°	0.1°
C14	C18	C17	H18	180.0°	179.9°
C14	C18	C17	C22	179.9°	179.9°
C15	S16	C17	C18	0.0°	0.3°
C15	S16	C17	C22	180.0°	179.9°
S16	C15	C19	O20	0.3°	0.0°
S16	C15	C19	O21	179.8°	180.0°
C19	C15	S16	C17	179.9°	180.0°
C15	C19	O20	O21	179.9°	180.0°
C15	C19	O20	H20	180.0°	180.0°
S16	C17	C18	C22	179.9°	179.8°
S16	C17	C18	H18	179.9°	179.9°
S16	C17	C22	C23	0.1°	139.9°
S16	C17	C22	C27	179.9°	39.9°
C18	C17	C22	C23	180.0°	39.8°
C18	C17	C22	C27	0.1°	140.3°
C22	C17	C18	H18	0.1°	0.1°
C17	C22	C23	C27	180.0°	179.8°
C17	C22	C23	C24	180.0°	179.6°
C17	C22	C23	H23	0.1°	0.2°
C17	C22	C27	C26	179.9°	180.0°
C17	C22	C27	H27	0.1°	0.1°
O21	C19	O20	H20	0.1°	0.0°
C22	C23	C24	H23	180.0°	179.4°
C22	C23	C24	C25	0.0°	0.6°
C22	C23	C24	H24	180.0°	179.7°
C23	C22	C27	C26	0.0°	0.2°
C23	C22	C27	H27	179.9°	179.7°
C27	C22	C23	C24	0.0°	0.5°
C27	C22	C23	H23	180.0°	180.0°
C22	C27	C26	C25	0.1°	0.0°
C22	C27	C26	H27	180.0°	180.0°
C22	C27	C26	H26	179.9°	179.9°
C23	C24	C25	H24	180.0°	179.7°
C23	C24	C25	C26	0.1°	0.4°
C23	C24	C25	H25	179.9°	179.7°
H23	C23	C24	C25	180.0°	179.9°
H23	C23	C24	H24	0.0°	0.2°
C24	C25	C26	H25	180.0°	179.9°
C24	C25	C26	C27	0.1°	0.1°
C24	C25	C26	H26	179.9°	180.0°
H24	C24	C25	C26	180.0°	179.9°
H24	C24	C25	H25	0.1°	0.0°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	H27	179.9°	180.0°
H25	C25	C26	C27	179.9°	180.0°
H25	C25	C26	H26	0.1°	0.1°
H26	C26	C27	H27	0.1°	0.0°

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