J19

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.39Å	Aromatic
C24	O23	sing	1.43Å	1.42Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
O23	C18	sing	1.36Å	1.37Å
C5	C4	sing	1.40Å	1.41Å	Aromatic
C5	CL7	sing	1.74Å	1.72Å
C4	N8	sing	1.37Å	1.42Å
O22	C19	sing	1.36Å	1.37Å
C18	C19	doub	1.39Å	1.40Å	Aromatic
C18	C17	sing	1.38Å	1.39Å	Aromatic
C19	C20	sing	1.39Å	1.41Å	Aromatic
C17	C16	doub	1.40Å	1.40Å	Aromatic
N8	C9	doub	1.31Å	1.38Å
S13	C9	sing	1.77Å	1.82Å
S13	C12	sing	1.77Å	1.80Å
C9	N10	sing	1.37Å	1.32Å
C20	C21	doub	1.38Å	1.40Å	Aromatic
C16	C21	sing	1.40Å	1.41Å	Aromatic
C16	C15	sing	1.47Å	1.48Å
C12	C15	doub	1.36Å	1.36Å
C12	C11	sing	1.47Å	1.51Å
N10	C11	sing	1.32Å	1.45Å
C11	O14	doub	1.22Å	1.21Å
C21	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C1	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C20	H9	sing	1.08Å	1.08Å
O22	H10	sing	0.97Å	0.95Å
C17	H11	sing	1.08Å	1.08Å
C24	H12	sing	1.09Å	1.10Å
C24	H13	sing	1.09Å	1.10Å
C24	H14	sing	1.09Å	1.10Å
N10	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.2°	120.4°
C1	C2	C3	121.5°	120.2°
C1	C2	H4	119.2°	120.0°
C2	C1	H6	120.4°	119.8°
C1	C6	C5	119.2°	120.1°
C1	C6	H5	120.4°	119.9°
C6	C1	H6	120.4°	119.8°
C2	C3	C4	120.7°	119.9°
C2	C3	H3	119.6°	120.1°
C3	C2	H4	119.3°	119.9°
C6	C5	C4	123.1°	119.9°
C6	C5	CL7	116.0°	120.0°
C5	C6	H5	120.4°	120.0°
C24	O23	C18	115.9°	117.0°
O23	C24	H12	109.5°	109.4°
O23	C24	H13	109.5°	109.4°
O23	C24	H14	109.5°	109.5°
C3	C4	C5	116.3°	119.7°
C3	C4	N8	122.7°	120.2°
C4	C3	H3	119.7°	120.0°
O23	C18	C19	119.9°	120.0°
O23	C18	C17	119.8°	120.0°
C4	C5	CL7	120.9°	120.1°
C5	C4	N8	121.0°	120.2°
C4	N8	C9	126.0°	120.0°
O22	C19	C18	120.3°	119.9°
O22	C19	C20	120.7°	119.9°
C19	O22	H10	109.5°	114.0°
C19	C18	C17	120.3°	120.0°
C18	C19	C20	119.0°	120.2°
C18	C17	C16	121.7°	119.8°
C18	C17	H11	119.2°	120.1°
C19	C20	C21	119.9°	120.2°
C19	C20	H9	120.1°	119.9°
C17	C16	C21	117.7°	119.8°
C17	C16	C15	122.1°	120.1°
C16	C17	H11	119.2°	120.1°
N8	C9	S13	119.4°	126.7°
N8	C9	N10	127.1°	126.7°
C9	S13	C12	92.3°	94.8°
S13	C9	N10	113.5°	106.6°
S13	C12	C15	124.9°	127.8°
S13	C12	C11	105.7°	104.5°
C9	N10	C11	113.4°	118.8°
C9	N10	H2	123.3°	120.6°
C20	C21	C16	121.4°	119.9°
C20	C21	H1	119.3°	120.0°
C21	C20	H9	120.0°	119.9°
C21	C16	C15	120.2°	120.1°
C16	C21	H1	119.2°	120.0°
C16	C15	C12	132.0°	120.0°
C16	C15	H7	114.0°	120.0°
C15	C12	C11	129.4°	127.7°
C12	C15	H7	114.0°	120.0°
C12	C11	N10	115.1°	115.3°
C12	C11	O14	125.7°	122.3°
N10	C11	O14	119.1°	122.4°
C11	N10	H2	123.3°	120.7°
H12	C24	H13	109.5°	109.6°
H12	C24	H14	109.5°	109.4°
H13	C24	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H6	180.0°	179.8°
C1	C2	C3	H4	180.0°	180.0°
C2	C1	C6	C5	0.2°	0.3°
C1	C2	C3	C4	0.1°	0.0°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	H5	179.8°	179.7°
C6	C1	C2	C3	0.2°	0.3°
C1	C6	C5	H5	180.0°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	CL7	179.7°	180.0°
C6	C1	C2	H4	179.8°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.0°	0.3°
C2	C3	C4	N8	179.5°	180.0°
C3	C2	C1	H6	179.9°	179.9°
C6	C5	C4	C3	0.0°	0.3°
C6	C5	C4	CL7	179.8°	180.0°
C6	C5	C4	N8	179.5°	180.0°
C5	C6	C1	H6	179.9°	179.9°
C24	O23	C18	C19	170.5°	180.0°
C24	O23	C18	C17	9.7°	0.3°
O23	C24	H12	H13	120.0°	120.0°
O23	C24	H12	H14	120.0°	120.0°
O23	C24	H13	H14	120.0°	120.0°
C3	C4	C5	N8	179.5°	179.7°
C3	C4	C5	CL7	179.8°	179.8°
C3	C4	N8	C9	76.0°	40.0°
C4	C3	C2	H4	179.9°	180.0°
O23	C18	C19	O22	0.1°	0.0°
O23	C18	C19	C17	179.8°	179.7°
O23	C18	C19	C20	180.0°	180.0°
O23	C18	C17	C16	180.0°	180.0°
O23	C18	C17	H11	0.0°	0.3°
C18	O23	C24	H12	180.0°	60.1°
C18	O23	C24	H13	60.0°	60.0°
C18	O23	C24	H14	60.0°	180.0°
C5	C4	N8	C9	104.5°	140.3°
C5	C4	C3	H3	180.0°	179.8°
C4	C5	C6	H5	179.9°	180.0°
CL7	C5	C4	N8	0.7°	0.0°
CL7	C5	C6	H5	0.3°	0.0°
C4	N8	C9	S13	0.5°	0.0°
C4	N8	C9	N10	179.1°	180.0°
N8	C4	C3	H3	0.5°	0.0°
O22	C19	C18	C20	179.9°	179.9°
O22	C19	C18	C17	179.9°	179.8°
O22	C19	C20	C21	179.8°	180.0°
O22	C19	C20	H9	0.2°	0.2°
C19	C18	C17	C16	0.2°	0.3°
C18	C19	C20	C21	0.3°	0.1°
C18	C19	C20	H9	179.7°	179.9°
C18	C19	O22	H10	180.0°	89.9°
C19	C18	C17	H11	179.8°	180.0°
C17	C18	C19	C20	0.2°	0.3°
C18	C17	C16	H11	180.0°	179.7°
C18	C17	C16	C21	0.2°	0.0°
C18	C17	C16	C15	179.7°	180.0°
C19	C20	C21	H9	180.0°	179.9°
C19	C20	C21	C16	0.4°	0.2°
C19	C20	C21	H1	179.6°	180.0°
C20	C19	O22	H10	0.2°	90.0°
C17	C16	C21	C20	0.4°	0.3°
C17	C16	C21	C15	179.5°	180.0°
C17	C16	C15	C12	9.2°	158.0°
C17	C16	C21	H1	179.6°	180.0°
C17	C16	C15	H7	170.8°	22.0°
N8	C9	S13	N10	179.7°	180.0°
N8	C9	S13	C12	179.9°	180.0°
N8	C9	N10	C11	179.9°	179.9°
N8	C9	N10	H2	0.1°	0.1°
C9	S13	C12	C15	179.7°	179.8°
C9	S13	C12	C11	0.2°	0.1°
S13	C9	N10	C11	0.2°	0.1°
S13	C9	N10	H2	179.8°	179.9°
C12	S13	C9	N10	0.2°	0.0°
S13	C12	C15	C16	10.0°	7.4°
S13	C12	C15	C11	179.9°	180.0°
S13	C12	C11	N10	0.1°	0.2°
S13	C12	C11	O14	179.8°	180.0°
S13	C12	C15	H7	170.0°	172.6°
C9	N10	C11	C12	0.0°	0.2°
C9	N10	C11	H2	180.0°	180.0°
C9	N10	C11	O14	180.0°	180.0°
C20	C21	C16	H1	180.0°	179.8°
C20	C21	C16	C15	179.9°	179.7°
C21	C16	C15	C12	171.3°	22.0°
C21	C16	C15	H7	8.7°	158.0°
C16	C21	C20	H9	179.6°	179.6°
C21	C16	C17	H11	179.7°	179.7°
C16	C15	C12	H7	180.0°	180.0°
C16	C15	C12	C11	170.1°	172.6°
C15	C16	C21	H1	0.1°	0.0°
C15	C16	C17	H11	0.2°	0.3°
C15	C12	C11	N10	179.8°	179.8°
C15	C12	C11	O14	0.3°	0.0°
C12	C11	N10	O14	180.0°	179.8°
C11	C12	C15	H7	9.9°	7.4°
C12	C11	N10	H2	180.0°	179.8°
O14	C11	N10	H2	0.0°	0.0°
H1	C21	C20	H9	0.4°	0.1°
H3	C3	C2	H4	0.1°	0.0°
H4	C2	C1	H6	0.1°	0.1°
H5	C6	C1	H6	0.1°	0.1°
H12	C24	H13	H14	120.0°	120.0°

Definition date:	2012-04-27
Last modified:	2012-08-03
Release status:	REL
Processing site:	PDBJ
Derived from:	4ENY