SJJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.40Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.40Å	1.38Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C8	C3	sing	1.39Å	1.38Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.39Å	1.38Å	Aromatic
C23	C22	sing	1.38Å	1.38Å	Aromatic
C23	C18	doub	1.39Å	1.38Å	Aromatic
C20	N21	sing	1.32Å	1.34Å	Aromatic
C22	N21	doub	1.32Å	1.34Å	Aromatic
C11	N12	doub	1.30Å	1.31Å	Aromatic
C11	O10	sing	1.34Å	1.36Å	Aromatic
C6	C9	sing	1.47Å	1.46Å
C18	C17	sing	1.51Å	1.49Å
C3	O2	sing	1.36Å	1.39Å
C9	C13	doub	1.39Å	1.38Å	Aromatic
C9	O10	sing	1.35Å	1.36Å	Aromatic
C13	C14	sing	1.47Å	1.49Å
C13	N12	sing	1.36Å	1.37Å	Aromatic
C14	N16	sing	1.35Å	1.38Å
C14	O15	doub	1.22Å	1.22Å
C1	O2	sing	1.43Å	1.43Å
C17	N16	sing	1.47Å	1.48Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
N16	H16	sing	0.97Å	1.00Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	121.7°	119.9°
C5	C4	C3	119.3°	120.1°
C4	C5	H5	119.1°	120.0°
C5	C4	H4	120.4°	120.0°
C5	C6	C7	118.2°	119.8°
C5	C6	C9	119.8°	120.1°
C6	C5	H5	119.1°	120.1°
C8	C7	C6	121.0°	119.9°
C7	C8	C3	119.7°	120.1°
C8	C7	H7	119.5°	120.1°
C7	C8	H8	120.1°	119.9°
C7	C6	C9	122.0°	120.1°
C6	C7	H7	119.5°	120.1°
C4	C3	C8	120.1°	120.2°
C4	C3	O2	116.3°	119.9°
C3	C4	H4	120.4°	119.9°
C8	C3	O2	123.6°	119.9°
C3	C8	H8	120.1°	120.0°
C20	C19	C18	118.3°	119.2°
C19	C20	N21	124.3°	120.7°
C20	C19	H19	120.9°	120.4°
C19	C20	H20	117.9°	119.7°
C19	C18	C23	119.1°	118.4°
C19	C18	C17	119.8°	120.8°
C18	C19	H19	120.8°	120.4°
C22	C23	C18	117.9°	119.2°
C23	C22	N21	124.9°	120.8°
C22	C23	H23	121.1°	120.4°
C23	C22	H22	117.6°	119.6°
C23	C18	C17	121.2°	120.8°
C18	C23	H23	121.0°	120.4°
C20	N21	C22	115.4°	121.7°
N21	C20	H20	117.8°	119.6°
N21	C22	H22	117.6°	119.6°
N12	C11	O10	114.7°	109.8°
C11	N12	C13	103.8°	108.7°
N12	C11	H11	122.7°	125.1°
C11	O10	C9	104.6°	108.2°
O10	C11	H11	122.7°	125.1°
C6	C9	C13	137.9°	126.8°
C6	C9	O10	114.8°	126.8°
C18	C17	N16	111.0°	109.4°
C18	C17	H171	109.1°	109.5°
C18	C17	H172	109.1°	109.5°
C3	O2	C1	110.5°	117.0°
C13	C9	O10	107.1°	106.5°
C9	C13	C14	132.0°	126.6°
C9	C13	N12	109.8°	106.8°
C14	C13	N12	118.1°	126.6°
C13	C14	N16	119.1°	120.0°
C13	C14	O15	119.2°	120.0°
N16	C14	O15	121.6°	120.0°
C14	N16	C17	120.1°	120.0°
C14	N16	H16	120.0°	120.0°
O2	C1	H11C	109.5°	109.5°
O2	C1	H12C	109.5°	109.5°
O2	C1	H13C	109.5°	109.5°
N16	C17	H171	109.1°	109.5°
N16	C17	H172	109.1°	109.5°
C17	N16	H16	119.9°	120.0°
H171	C17	H172	109.5°	109.5°
H11C	C1	H12C	109.5°	109.4°
H11C	C1	H13C	109.4°	109.5°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	H5	180.0°	179.7°
C4	C5	C6	C7	0.4°	0.0°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C8	0.7°	0.1°
C4	C5	C6	C9	178.1°	179.9°
C5	C4	C3	O2	178.6°	180.0°
C5	C6	C7	C8	0.4°	0.0°
C5	C6	C7	C9	178.4°	179.9°
C6	C5	C4	C3	0.9°	0.0°
C5	C6	C9	C13	161.9°	127.3°
C5	C6	C9	O10	22.0°	52.7°
C6	C5	C4	H4	179.1°	180.0°
C5	C6	C7	H7	179.6°	180.0°
C8	C7	C6	H7	180.0°	180.0°
C7	C8	C3	C4	0.0°	0.1°
C7	C8	C3	H8	180.0°	179.9°
C8	C7	C6	C9	178.8°	179.9°
C7	C8	C3	O2	179.3°	180.0°
C6	C7	C8	C3	0.6°	0.1°
C7	C6	C9	C13	16.5°	52.7°
C7	C6	C9	O10	159.7°	127.2°
C7	C6	C5	H5	179.6°	179.7°
C6	C7	C8	H8	179.5°	180.0°
C4	C3	C8	O2	179.2°	179.9°
C4	C3	O2	C1	172.5°	180.0°
C3	C4	C5	H5	179.1°	179.7°
C4	C3	C8	H8	180.0°	180.0°
C8	C3	O2	C1	8.2°	0.1°
C8	C3	C4	H4	179.3°	180.0°
C3	C8	C7	H7	179.4°	180.0°
C20	C19	C18	H19	180.0°	179.7°
C20	C19	C18	C23	0.0°	0.1°
C19	C20	N21	H20	180.0°	179.9°
C19	C20	N21	C22	0.1°	0.0°
C20	C19	C18	C17	179.1°	180.0°
C19	C18	C23	C22	0.1°	0.1°
C19	C18	C23	C17	179.1°	180.0°
C18	C19	C20	N21	0.0°	0.1°
C19	C18	C17	N16	134.3°	90.0°
C18	C19	C20	H20	180.0°	180.0°
C19	C18	C23	H23	179.9°	180.0°
C19	C18	C17	H171	14.1°	150.0°
C19	C18	C17	H172	105.4°	30.0°
C22	C23	C18	H23	180.0°	180.0°
C23	C22	N21	C20	0.2°	0.0°
C23	C22	N21	H22	180.0°	180.0°
C22	C23	C18	C17	179.0°	180.0°
C18	C23	C22	N21	0.2°	0.0°
C23	C18	C17	N16	46.6°	90.0°
C23	C18	C19	H19	180.0°	179.8°
C18	C23	C22	H22	179.8°	179.9°
C23	C18	C17	H171	166.8°	30.0°
C23	C18	C17	H172	73.7°	150.0°
N21	C20	C19	H19	180.0°	179.8°
C20	N21	C22	H22	179.8°	179.9°
C22	N21	C20	H20	179.9°	180.0°
N21	C22	C23	H23	179.8°	180.0°
N12	C11	O10	H11	180.0°	179.7°
C11	N12	C13	C9	0.0°	0.0°
N12	C11	O10	C9	0.6°	0.0°
C11	N12	C13	C14	175.4°	180.0°
C11	O10	C9	C6	176.7°	179.9°
C11	O10	C9	C13	0.6°	0.0°
O10	C11	N12	C13	0.4°	0.0°
C6	C9	C13	O10	176.3°	179.9°
C6	C9	C13	C14	9.5°	0.1°
C6	C9	C13	N12	175.9°	179.9°
C9	C6	C5	H5	2.0°	0.3°
C9	C6	C7	H7	1.2°	0.0°
C18	C17	N16	C14	93.9°	180.0°
C18	C17	N16	H171	120.2°	120.0°
C18	C17	N16	H172	120.2°	120.0°
C17	C18	C19	H19	0.9°	0.2°
C17	C18	C23	H23	1.0°	0.0°
C18	C17	H171	H172	119.3°	120.0°
C18	C17	N16	H16	86.1°	0.0°
O2	C3	C4	H4	1.4°	0.1°
O2	C3	C8	H8	0.8°	0.0°
C3	O2	C1	H11C	180.0°	180.0°
C3	O2	C1	H12C	60.0°	60.0°
C3	O2	C1	H13C	60.0°	60.0°
C9	C13	C14	N12	174.2°	179.9°
C9	C13	C14	N16	162.6°	174.3°
C9	C13	C14	O15	14.1°	5.6°
O10	C9	C13	C14	174.2°	180.0°
O10	C9	C13	N12	0.4°	0.0°
C9	O10	C11	H11	179.4°	179.7°
C13	C14	N16	O15	176.6°	180.0°
C13	C14	N16	C17	165.9°	180.0°
C13	C14	N16	H16	14.1°	0.0°
N12	C13	C14	N16	11.6°	5.7°
N12	C13	C14	O15	171.7°	174.3°
C13	N12	C11	H11	179.7°	179.7°
C14	N16	C17	H16	180.0°	180.0°
C14	N16	C17	H171	26.3°	60.0°
C14	N16	C17	H172	145.9°	60.0°
O15	C14	N16	C17	10.7°	0.0°
O15	C14	N16	H16	169.3°	180.0°
O2	C1	H11C	H12C	120.0°	120.0°
O2	C1	H11C	H13C	120.0°	120.0°
O2	C1	H12C	H13C	120.0°	120.0°
N16	C17	H171	H172	119.3°	120.0°
H5	C5	C4	H4	1.0°	0.3°
H7	C7	C8	H8	0.5°	0.0°
H19	C19	C20	H20	0.0°	0.3°
H23	C23	C22	H22	0.2°	0.0°
H171	C17	N16	H16	153.7°	120.0°
H172	C17	N16	H16	34.1°	120.0°
H11C	C1	H12C	H13C	120.0°	120.0°

Definition date:	2012-01-19
Last modified:	2014-05-01
Release status:	REL
Processing site:	EBI
Derived from:	4AFJ