1B0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O24	C23	doub	1.21Å	1.22Å
C23	N4	sing	1.35Å	1.33Å
C23	C25	sing	1.51Å	1.51Å
N4	C5	sing	1.47Å	1.46Å
C5	C13	sing	1.51Å	1.51Å
C5	C6	sing	1.53Å	1.53Å
C13	N15	sing	1.35Å	1.34Å
C13	O14	doub	1.21Å	1.22Å
N15	C17	sing	1.40Å	1.41Å
N15	C16	sing	1.46Å	1.46Å
C17	C22	sing	1.39Å	1.40Å	Aromatic
C17	C18	doub	1.39Å	1.40Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.40Å	Aromatic
C20	C19	doub	1.38Å	1.39Å	Aromatic
C19	C18	sing	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	C12	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
C25	C1	sing	1.51Å	1.51Å
C1	C26	sing	1.47Å	1.48Å	Aromatic
C1	C2	doub	1.34Å	1.39Å	Aromatic
C26	C31	sing	1.40Å	1.39Å	Aromatic
C26	C27	doub	1.41Å	1.39Å	Aromatic
C31	C30	doub	1.37Å	1.39Å	Aromatic
C30	C29	sing	1.39Å	1.40Å	Aromatic
C29	C28	doub	1.38Å	1.39Å	Aromatic
C28	C27	sing	1.39Å	1.39Å	Aromatic
C27	N3	sing	1.38Å	1.36Å	Aromatic
N3	C2	sing	1.37Å	1.36Å	Aromatic
C2	C32	sing	1.51Å	1.51Å
N4	H4	sing	0.97Å	1.00Å
C25	H251	sing	1.09Å	1.10Å
C25	H252	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
C22	H22	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C29	H29	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
C32	H321	sing	1.09Å	1.10Å
C32	H322	sing	1.09Å	1.10Å
C32	H323	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O24	C23	N4	123.3°	120.0°
O24	C23	C25	121.2°	120.0°
N4	C23	C25	115.5°	120.0°
C23	N4	C5	122.7°	120.0°
C23	N4	H4	118.6°	120.0°
C23	C25	C1	108.6°	109.5°
C23	C25	H251	109.7°	109.5°
C23	C25	H252	110.0°	109.5°
N4	C5	C13	111.8°	109.5°
N4	C5	C6	109.9°	109.5°
C5	N4	H4	118.6°	120.0°
N4	C5	H5	108.1°	109.5°
C13	C5	C6	111.1°	109.5°
C5	C13	N15	119.9°	120.0°
C5	C13	O14	119.5°	120.0°
C13	C5	H5	106.9°	109.4°
C5	C6	C7	109.2°	109.5°
C6	C5	H5	108.9°	109.5°
C5	C6	H61C	109.6°	109.4°
C5	C6	H62C	109.7°	109.5°
N15	C13	O14	120.5°	120.0°
C13	N15	C17	120.1°	120.0°
C13	N15	C16	123.4°	120.0°
C17	N15	C16	116.5°	120.0°
N15	C17	C22	118.9°	120.1°
N15	C17	C18	120.4°	120.0°
N15	C16	H161	109.5°	109.4°
N15	C16	H162	109.5°	109.5°
N15	C16	H163	109.5°	109.5°
C22	C17	C18	120.7°	119.9°
C17	C22	C21	119.5°	119.9°
C17	C22	H22	120.2°	120.1°
C17	C18	C19	119.1°	119.9°
C17	C18	H18	120.4°	120.1°
C22	C21	C20	120.1°	120.1°
C21	C22	H22	120.2°	120.0°
C22	C21	H21	120.0°	120.0°
C21	C20	C19	120.5°	120.2°
C20	C21	H21	120.0°	120.0°
C21	C20	H20	119.8°	119.9°
C20	C19	C18	120.0°	120.1°
C19	C20	H20	119.7°	119.9°
C20	C19	H19	120.0°	120.0°
C19	C18	H18	120.4°	120.0°
C18	C19	H19	120.0°	120.0°
C6	C7	C12	120.5°	120.0°
C6	C7	C8	119.5°	120.0°
C7	C6	H61C	109.6°	109.5°
C7	C6	H62C	109.6°	109.5°
C12	C7	C8	120.0°	120.0°
C7	C12	C11	120.2°	120.0°
C7	C12	H12	119.9°	120.0°
C7	C8	C9	119.5°	120.0°
C7	C8	H8	120.3°	120.0°
C12	C11	C10	120.0°	120.0°
C11	C12	H12	119.9°	120.0°
C12	C11	H11	120.0°	120.0°
C11	C10	C9	119.5°	120.0°
C10	C11	H11	120.0°	120.0°
C11	C10	H10	120.2°	120.0°
C10	C9	C8	120.8°	120.0°
C9	C10	H10	120.3°	120.0°
C10	C9	H9	119.6°	120.0°
C9	C8	H8	120.3°	120.0°
C8	C9	H9	119.6°	120.0°
C25	C1	C26	127.1°	126.5°
C25	C1	C2	127.6°	126.5°
C1	C25	H251	109.8°	109.5°
C1	C25	H252	109.9°	109.5°
C26	C1	C2	105.3°	107.0°
C1	C26	C31	131.0°	134.0°
C1	C26	C27	106.8°	106.1°
C1	C2	N3	108.7°	109.9°
C1	C2	C32	125.6°	125.0°
C31	C26	C27	122.2°	119.9°
C26	C31	C30	118.6°	119.8°
C26	C31	H31	120.7°	120.1°
C26	C27	C28	118.8°	119.4°
C26	C27	N3	108.0°	107.1°
C31	C30	C29	120.0°	120.5°
C30	C31	H31	120.7°	120.1°
C31	C30	H30	120.0°	119.8°
C30	C29	C28	120.5°	120.7°
C29	C30	H30	120.0°	119.7°
C30	C29	H29	119.8°	119.6°
C29	C28	C27	119.9°	119.7°
C28	C29	H29	119.7°	119.7°
C29	C28	H28	120.0°	120.1°
C28	C27	N3	133.2°	133.5°
C27	C28	H28	120.1°	120.2°
C27	N3	C2	111.2°	109.9°
C27	N3	H3	124.4°	125.1°
N3	C2	C32	125.8°	125.0°
C2	N3	H3	124.4°	125.1°
C2	C32	H321	109.5°	109.5°
C2	C32	H322	109.5°	109.5°
C2	C32	H323	109.5°	109.5°
H251	C25	H252	108.8°	109.5°
H61C	C6	H62C	109.2°	109.5°
H161	C16	H162	109.4°	109.5°
H161	C16	H163	109.4°	109.5°
H162	C16	H163	109.5°	109.5°
H321	C32	H322	109.5°	109.5°
H321	C32	H323	109.4°	109.5°
H322	C32	H323	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O24	C23	N4	C25	179.8°	179.8°
O24	C23	N4	C5	5.4°	4.7°
O24	C23	C25	C1	44.7°	3.7°
O24	C23	N4	H4	174.6°	175.2°
O24	C23	C25	H251	75.3°	123.7°
O24	C23	C25	H252	165.1°	116.3°
C23	N4	C5	H4	180.0°	179.9°
C23	N4	C5	C13	82.8°	134.2°
C23	N4	C5	C6	153.3°	105.8°
N4	C23	C25	C1	135.4°	176.5°
N4	C23	C25	H251	104.6°	56.5°
N4	C23	C25	H252	15.1°	63.5°
C23	N4	C5	H5	34.6°	14.2°
C25	C23	N4	C5	174.5°	175.5°
C23	C25	C1	H251	120.0°	120.0°
C23	C25	C1	H252	120.3°	120.0°
C23	C25	C1	C26	62.6°	90.2°
C23	C25	C1	C2	116.4°	90.2°
C25	C23	N4	H4	5.6°	4.6°
C23	C25	H251	H252	120.4°	120.0°
N4	C5	C13	C6	123.2°	120.0°
N4	C5	C13	H5	118.1°	120.0°
N4	C5	C6	H5	118.3°	120.0°
N4	C5	C13	N15	135.9°	180.0°
N4	C5	C13	O14	44.3°	0.0°
N4	C5	C6	C7	64.8°	64.5°
N4	C5	C6	H61C	55.2°	55.5°
N4	C5	C6	H62C	175.0°	175.5°
C13	C5	C6	H5	117.4°	120.0°
C5	C13	N15	O14	179.8°	180.0°
C5	C13	N15	C17	1.5°	176.2°
C5	C13	N15	C16	179.0°	3.8°
C13	C5	C6	C7	170.9°	175.5°
C13	C5	N4	H4	97.2°	45.9°
C13	C5	C6	H61C	69.1°	64.5°
C13	C5	C6	H62C	50.7°	55.5°
C6	C5	C13	N15	100.9°	60.0°
C6	C5	C13	O14	78.9°	120.0°
C5	C6	C7	H61C	120.0°	120.0°
C5	C6	C7	H62C	120.1°	120.0°
C5	C6	C7	C12	88.1°	96.0°
C5	C6	C7	C8	91.1°	84.3°
C6	C5	N4	H4	26.7°	74.1°
C5	C6	H61C	H62C	120.1°	120.0°
C13	N15	C17	C16	179.5°	180.0°
C13	N15	C17	C22	88.9°	67.2°
C13	N15	C17	C18	91.6°	113.1°
N15	C13	C5	H5	17.8°	60.0°
C13	N15	C16	H161	176.9°	90.0°
C13	N15	C16	H162	63.1°	150.0°
C13	N15	C16	H163	57.0°	30.0°
O14	C13	N15	C17	178.3°	3.8°
O14	C13	N15	C16	1.1°	176.3°
O14	C13	C5	H5	162.4°	119.9°
N15	C17	C22	C18	179.6°	179.8°
N15	C17	C22	C21	179.6°	180.0°
N15	C17	C18	C19	179.6°	179.7°
C17	N15	C16	H161	3.6°	90.0°
C17	N15	C16	H162	116.4°	30.0°
C17	N15	C16	H163	123.6°	150.0°
N15	C17	C22	H22	0.4°	0.1°
N15	C17	C18	H18	0.4°	0.0°
C16	N15	C17	C22	90.6°	112.8°
C16	N15	C17	C18	89.0°	67.0°
N15	C16	H161	H162	120.0°	120.0°
N15	C16	H161	H163	120.0°	120.0°
N15	C16	H162	H163	120.0°	120.0°
C17	C22	C21	H22	180.0°	179.9°
C17	C22	C21	C20	0.8°	0.0°
C22	C17	C18	C19	0.0°	0.5°
C22	C17	C18	H18	180.0°	179.8°
C17	C22	C21	H21	179.2°	180.0°
C18	C17	C22	C21	0.8°	0.2°
C17	C18	C19	C20	0.8°	0.5°
C17	C18	C19	H18	180.0°	179.7°
C18	C17	C22	H22	179.2°	179.8°
C17	C18	C19	H19	179.2°	179.8°
C22	C21	C20	H21	180.0°	179.9°
C22	C21	C20	C19	0.0°	0.0°
C22	C21	C20	H20	180.0°	180.0°
C21	C20	C19	H20	180.0°	180.0°
C21	C20	C19	C18	0.9°	0.2°
C20	C21	C22	H22	179.2°	179.9°
C21	C20	C19	H19	179.1°	180.0°
C20	C19	C18	H19	180.0°	179.7°
C20	C19	C18	H18	179.2°	179.7°
C19	C20	C21	H21	180.0°	180.0°
C18	C19	C20	H20	179.1°	179.7°
C6	C7	C12	C8	179.2°	179.7°
C6	C7	C12	C11	179.5°	180.0°
C6	C7	C8	C9	179.5°	179.8°
C7	C6	C5	H5	53.4°	55.5°
C7	C6	H61C	H62C	120.1°	120.0°
C6	C7	C12	H12	0.5°	0.1°
C6	C7	C8	H8	0.5°	0.0°
C7	C12	C11	H12	180.0°	179.9°
C7	C12	C11	C10	0.3°	0.1°
C12	C7	C8	C9	0.4°	0.5°
C12	C7	C6	H61C	151.9°	24.0°
C12	C7	C6	H62C	32.0°	144.1°
C12	C7	C8	H8	179.7°	179.7°
C7	C12	C11	H11	179.7°	179.9°
C8	C7	C12	C11	0.3°	0.3°
C7	C8	C9	C10	0.5°	0.4°
C7	C8	C9	H8	180.0°	179.9°
C8	C7	C6	H61C	28.9°	155.7°
C8	C7	C6	H62C	148.8°	35.6°
C8	C7	C12	H12	179.7°	179.8°
C7	C8	C9	H9	179.5°	179.7°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	C9	0.4°	0.0°
C12	C11	C10	H10	179.6°	180.0°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	C8	0.5°	0.2°
C10	C11	C12	H12	179.6°	180.0°
C11	C10	C9	H9	179.5°	180.0°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	H8	179.6°	179.7°
C9	C10	C11	H11	179.6°	180.0°
C8	C9	C10	H10	179.5°	179.9°
C25	C1	C26	C2	179.2°	179.7°
C25	C1	C26	C31	0.7°	0.1°
C25	C1	C26	C27	179.7°	180.0°
C25	C1	C2	N3	179.6°	179.9°
C25	C1	C2	C32	0.8°	0.1°
C1	C25	H251	H252	120.4°	120.0°
C1	C26	C31	C27	179.5°	180.0°
C1	C26	C31	C30	179.7°	180.0°
C1	C26	C27	C28	179.7°	180.0°
C1	C26	C27	N3	0.4°	0.0°
C26	C1	C2	N3	0.4°	0.5°
C26	C1	C2	C32	180.0°	179.7°
C26	C1	C25	H251	177.4°	29.8°
C26	C1	C25	H252	57.7°	149.8°
C1	C26	C31	H31	0.3°	0.0°
C2	C1	C26	C31	180.0°	179.7°
C2	C1	C26	C27	0.5°	0.3°
C1	C2	N3	C27	0.2°	0.5°
C1	C2	N3	C32	179.6°	179.8°
C2	C1	C25	H251	3.6°	149.8°
C2	C1	C25	H252	123.2°	29.8°
C1	C2	N3	H3	179.8°	179.7°
C1	C2	C32	H321	175.5°	94.3°
C1	C2	C32	H322	64.5°	145.7°
C1	C2	C32	H323	55.6°	25.7°
C26	C31	C30	H31	180.0°	180.0°
C26	C31	C30	C29	0.4°	0.0°
C31	C26	C27	C28	0.1°	0.0°
C31	C26	C27	N3	180.0°	180.0°
C26	C31	C30	H30	179.6°	180.0°
C27	C26	C31	C30	0.3°	0.0°
C26	C27	C28	C29	0.1°	0.0°
C26	C27	C28	N3	179.9°	180.0°
C26	C27	N3	C2	0.2°	0.3°
C27	C26	C31	H31	179.7°	180.0°
C26	C27	C28	H28	180.0°	180.0°
C26	C27	N3	H3	179.9°	180.0°
C31	C30	C29	H30	180.0°	180.0°
C31	C30	C29	C28	0.3°	0.0°
C31	C30	C29	H29	179.6°	180.0°
C30	C29	C28	H29	180.0°	180.0°
C30	C29	C28	C27	0.2°	0.0°
C29	C30	C31	H31	179.6°	180.0°
C30	C29	C28	H28	179.8°	180.0°
C29	C28	C27	H28	180.0°	180.0°
C29	C28	C27	N3	179.9°	180.0°
C28	C29	C30	H30	179.7°	180.0°
C28	C27	N3	C2	180.0°	179.8°
C27	C28	C29	H29	179.8°	180.0°
C28	C27	N3	H3	0.0°	0.0°
C27	N3	C2	H3	180.0°	179.8°
C27	N3	C2	C32	179.8°	179.7°
N3	C27	C28	H28	0.1°	0.0°
N3	C2	C32	H321	4.0°	85.5°
N3	C2	C32	H322	116.0°	34.6°
N3	C2	C32	H323	124.0°	154.5°
C32	C2	N3	H3	0.2°	0.0°
C2	C32	H321	H322	120.0°	120.0°
C2	C32	H321	H323	120.0°	120.0°
C2	C32	H322	H323	120.0°	119.9°
H4	N4	C5	H5	145.4°	165.8°
H5	C5	C6	H61C	173.5°	175.5°
H5	C5	C6	H62C	66.7°	64.5°
H161	C16	H162	H163	120.0°	120.0°
H22	C22	C21	H21	0.8°	0.0°
H18	C18	C19	H19	0.9°	0.0°
H21	C21	C20	H20	0.0°	0.0°
H20	C20	C19	H19	0.9°	0.0°
H12	C12	C11	H11	0.3°	0.0°
H8	C8	C9	H9	0.5°	0.1°
H11	C11	C10	H10	0.4°	0.0°
H10	C10	C9	H9	0.5°	0.0°
H31	C31	C30	H30	0.4°	0.0°
H30	C30	C29	H29	0.4°	0.0°
H29	C29	C28	H28	0.2°	0.0°
H321	C32	H322	H323	120.0°	120.0°

Definition date:	2010-04-30
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XDE