KJ2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.39Å	Aromatic
C1	C3	sing	1.39Å	1.38Å	Aromatic
C1	O8	sing	1.36Å	1.36Å
C2	C6	sing	1.38Å	1.37Å	Aromatic
C2	CL9	sing	1.74Å	1.72Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	O7	sing	1.36Å	1.37Å
C5	C6	doub	1.40Å	1.38Å	Aromatic
C5	C10	sing	1.48Å	1.43Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
O7	H7	sing	0.97Å	0.95Å
O8	H8	sing	0.97Å	0.95Å
C10	C11	doub	1.39Å	1.41Å	Aromatic
C10	N14	sing	1.36Å	1.37Å	Aromatic
C11	C13	sing	1.41Å	1.36Å	Aromatic
C11	C15	sing	1.48Å	1.42Å	Aromatic
N12	C13	doub	1.31Å	1.34Å	Aromatic
N12	N14	sing	1.40Å	1.35Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
N14	H14	sing	0.97Å	1.02Å
C15	C16	doub	1.39Å	1.39Å	Aromatic
C15	C19	sing	1.39Å	1.40Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C20	doub	1.39Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C20	sing	1.39Å	1.37Å	Aromatic
C18	H18	sing	1.08Å	1.10Å
C19	H19	sing	1.08Å	1.10Å
C20	O21	sing	1.36Å	1.32Å
O21	C22	sing	1.43Å	1.35Å
C22	C23	sing	1.53Å	1.55Å
C22	H221	sing	1.09Å	1.11Å
C22	H222	sing	1.09Å	1.12Å
C23	C24	sing	1.53Å	1.55Å
C23	H231	sing	1.09Å	1.11Å
C23	H232	sing	1.09Å	1.12Å
C24	N25	sing	1.47Å	1.44Å
C24	H241	sing	1.09Å	1.11Å
C24	H242	sing	1.09Å	1.12Å
N25	H251	sing	1.01Å	1.02Å
N25	H252	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	118.4°	120.2°
C2	C1	O8	123.2°	120.0°
C1	C2	C6	119.6°	120.3°
C1	C2	CL9	122.5°	119.9°
C3	C1	O8	118.4°	119.8°
C1	C3	C4	121.2°	120.1°
C1	C3	H3	119.4°	120.0°
C1	O8	H8	123.2°	106.8°
C6	C2	CL9	118.0°	119.9°
C2	C6	C5	124.2°	119.9°
C2	C6	H6	117.9°	120.1°
C4	C3	H3	119.4°	119.9°
C3	C4	C5	121.1°	119.7°
C3	C4	O7	117.1°	120.1°
C5	C4	O7	121.8°	120.2°
C4	C5	C6	115.5°	119.8°
C4	C5	C10	120.5°	120.0°
C4	O7	H7	117.1°	106.8°
C6	C5	C10	124.0°	120.1°
C5	C6	H6	117.9°	120.1°
C5	C10	C11	131.7°	126.5°
C5	C10	N14	121.5°	126.5°
C11	C10	N14	106.8°	107.0°
C10	C11	C13	107.2°	107.3°
C10	C11	C15	121.9°	126.4°
C10	N14	N12	107.8°	108.0°
C10	N14	H14	126.1°	126.0°
C13	C11	C15	130.9°	126.3°
C11	C13	N12	108.2°	108.5°
C11	C13	H13	125.9°	125.7°
C11	C15	C16	126.4°	120.1°
C11	C15	C19	118.6°	120.1°
C13	N12	N14	110.0°	109.1°
N12	C13	H13	125.9°	125.7°
N12	N14	H14	126.1°	125.9°
C16	C15	C19	115.0°	119.8°
C15	C16	C17	123.0°	119.9°
C15	C16	H16	118.5°	120.1°
C15	C19	C18	122.2°	120.0°
C15	C19	H19	118.9°	120.0°
C17	C16	H16	118.5°	120.0°
C16	C17	C20	120.7°	120.1°
C16	C17	H17	119.7°	119.9°
C20	C17	H17	119.7°	120.0°
C17	C20	C18	118.1°	120.2°
C17	C20	O21	120.8°	119.9°
C19	C18	C20	121.1°	120.0°
C19	C18	H18	119.5°	120.0°
C18	C19	H19	118.9°	120.0°
C20	C18	H18	119.5°	120.0°
C18	C20	O21	121.1°	119.9°
C20	O21	C22	118.6°	106.8°
O21	C22	C23	112.4°	109.5°
O21	C22	H221	111.1°	109.5°
O21	C22	H222	111.1°	109.5°
C23	C22	H221	111.1°	109.5°
C23	C22	H222	111.1°	109.5°
C22	C23	C24	113.0°	109.5°
C22	C23	H231	110.9°	109.5°
C22	C23	H232	110.9°	109.5°
H221	C22	H222	99.2°	109.4°
C24	C23	H231	110.9°	109.4°
C24	C23	H232	110.9°	109.5°
C23	C24	N25	112.4°	109.5°
C23	C24	H241	111.1°	109.4°
C23	C24	H242	111.1°	109.5°
H231	C23	H232	99.4°	109.4°
N25	C24	H241	111.2°	109.5°
N25	C24	H242	111.1°	109.5°
C24	N25	H251	144.0°	106.7°
C24	N25	H252	144.0°	106.7°
H241	C24	H242	99.2°	109.4°
H251	N25	H252	57.4°	106.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	O8	179.7°	180.0°
C1	C2	C6	CL9	179.8°	180.0°
C2	C1	C3	C4	0.6°	0.2°
C2	C1	C3	H3	179.4°	180.0°
C1	C2	C6	C5	0.5°	0.0°
C1	C2	C6	H6	179.5°	180.0°
C2	C1	O8	H8	180.0°	90.0°
C3	C1	C2	C6	0.9°	0.0°
C3	C1	C2	CL9	179.4°	179.9°
C1	C3	C4	H3	180.0°	179.8°
C1	C3	C4	C5	0.0°	0.5°
C1	C3	C4	O7	179.9°	180.0°
C3	C1	O8	H8	0.3°	90.0°
O8	C1	C2	C6	179.4°	180.0°
O8	C1	C2	CL9	0.3°	0.0°
O8	C1	C3	C4	179.7°	179.8°
O8	C1	C3	H3	0.3°	0.1°
C2	C6	C5	C4	0.1°	0.3°
C2	C6	C5	H6	180.0°	180.0°
C2	C6	C5	C10	178.9°	180.0°
CL9	C2	C6	C5	179.7°	180.0°
CL9	C2	C6	H6	0.3°	0.0°
C3	C4	C5	O7	179.9°	179.5°
C3	C4	C5	C6	0.4°	0.5°
C3	C4	C5	C10	178.7°	179.8°
C3	C4	O7	H7	180.0°	90.0°
H3	C3	C4	C5	180.0°	179.7°
H3	C3	C4	O7	0.2°	0.2°
C4	C5	C6	C10	179.0°	179.7°
C4	C5	C6	H6	179.9°	179.7°
C5	C4	O7	H7	0.1°	90.4°
C4	C5	C10	C11	123.4°	59.2°
C4	C5	C10	N14	56.2°	120.3°
O7	C4	C5	C6	179.5°	180.0°
O7	C4	C5	C10	1.5°	0.3°
C6	C5	C10	C11	55.6°	120.6°
C6	C5	C10	N14	124.8°	60.0°
C10	C5	C6	H6	1.1°	0.0°
C5	C10	C11	N14	179.6°	179.6°
C5	C10	C11	C13	179.7°	180.0°
C5	C10	C11	C15	0.2°	0.3°
C5	C10	N14	N12	179.7°	180.0°
C5	C10	N14	H14	0.3°	0.3°
C10	C11	C13	C15	179.9°	179.7°
C10	C11	C13	N12	0.1°	0.3°
C11	C10	N14	N12	0.1°	0.5°
C10	C11	C13	H13	179.9°	179.7°
C11	C10	N14	H14	180.0°	179.8°
C10	C11	C15	C16	69.8°	120.3°
C10	C11	C15	C19	109.9°	59.6°
N14	C10	C11	C13	0.1°	0.5°
N14	C10	C11	C15	179.8°	179.9°
C10	N14	N12	C13	0.0°	0.3°
C10	N14	N12	H14	180.0°	179.7°
C11	C13	N12	H13	180.0°	180.0°
C11	C13	N12	N14	0.0°	0.0°
C13	C11	C15	C16	110.1°	60.1°
C13	C11	C15	C19	70.2°	120.0°
C15	C11	C13	N12	179.8°	180.0°
C15	C11	C13	H13	0.2°	0.1°
C11	C15	C16	C19	179.7°	180.0°
C11	C15	C16	C17	179.6°	179.9°
C11	C15	C16	H16	0.4°	0.0°
C11	C15	C19	C18	179.7°	179.8°
C11	C15	C19	H19	0.3°	0.0°
C13	N12	N14	H14	180.0°	180.0°
N14	N12	C13	H13	180.0°	180.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C20	0.1°	0.0°
C15	C16	C17	H17	179.8°	180.0°
C16	C15	C19	C18	0.1°	0.2°
C16	C15	C19	H19	179.9°	180.0°
C19	C15	C16	C17	0.1°	0.0°
C19	C15	C16	H16	179.8°	180.0°
C15	C19	C18	H19	180.0°	179.8°
C15	C19	C18	C20	0.0°	0.5°
C15	C19	C18	H18	179.9°	180.0°
C16	C17	C20	H17	180.0°	180.0°
C16	C17	C20	C18	0.1°	0.2°
C16	C17	C20	O21	179.6°	180.0°
H16	C16	C17	C20	179.8°	180.0°
H16	C16	C17	H17	0.2°	0.0°
C17	C20	C18	C19	0.0°	0.5°
C17	C20	C18	O21	179.7°	179.8°
C17	C20	C18	H18	179.9°	180.0°
C17	C20	O21	C22	74.7°	180.0°
H17	C17	C20	C18	179.9°	179.8°
H17	C17	C20	O21	0.4°	0.0°
C19	C18	C20	H18	180.0°	179.5°
C19	C18	C20	O21	179.7°	179.7°
C20	C18	C19	H19	180.0°	179.7°
C18	C20	O21	C22	105.6°	0.2°
H18	C18	C19	H19	0.0°	0.2°
H18	C18	C20	O21	0.2°	0.2°
C20	O21	C22	C23	131.6°	180.0°
C20	O21	C22	H221	6.3°	59.9°
C20	O21	C22	H222	103.1°	60.0°
O21	C22	C23	H221	125.3°	120.0°
O21	C22	C23	H222	125.2°	120.1°
O21	C22	H221	H222	117.0°	120.0°
O21	C22	C23	C24	96.5°	179.9°
O21	C22	C23	H231	28.8°	60.0°
O21	C22	C23	H232	138.2°	60.0°
C23	C22	H221	H222	117.0°	120.0°
C22	C23	C24	H231	125.2°	120.0°
C22	C23	C24	H232	125.3°	120.1°
C22	C23	H231	H232	116.8°	120.0°
C22	C23	C24	N25	152.0°	180.0°
C22	C23	C24	H241	82.7°	60.0°
C22	C23	C24	H242	26.7°	59.9°
H221	C22	C23	C24	138.3°	60.0°
H221	C22	C23	H231	96.5°	180.0°
H221	C22	C23	H232	13.0°	60.1°
H222	C22	C23	C24	28.8°	59.9°
H222	C22	C23	H231	154.0°	60.1°
H222	C22	C23	H232	96.5°	180.0°
C24	C23	H231	H232	116.8°	119.9°
C23	C24	N25	H241	125.3°	120.0°
C23	C24	N25	H242	125.3°	120.1°
C23	C24	H241	H242	117.0°	119.9°
C23	C24	N25	H251	152.2°	180.0°
C23	C24	N25	H252	42.7°	66.1°
H231	C23	C24	N25	26.7°	60.0°
H231	C23	C24	H241	152.0°	180.0°
H231	C23	C24	H242	98.5°	60.1°
H232	C23	C24	N25	82.7°	59.9°
H232	C23	C24	H241	42.5°	60.1°
H232	C23	C24	H242	152.0°	179.9°
N25	C24	H241	H242	117.0°	120.0°
C24	N25	H251	H252	138.8°	113.8°
H241	C24	N25	H251	82.6°	60.0°
H241	C24	N25	H252	168.0°	53.8°
H242	C24	N25	H251	26.9°	60.0°
H242	C24	N25	H252	82.5°	173.8°

Definition date:	2005-05-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BRE