KRM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C24	C23	sing	1.53Å	1.52Å
C24	N19	sing	1.47Å	1.47Å
C23	O22	sing	1.43Å	1.43Å
O22	C21	sing	1.43Å	1.43Å
C21	C20	sing	1.53Å	1.53Å
C20	N19	sing	1.47Å	1.47Å
N19	C16	sing	1.40Å	1.38Å
C16	C15	sing	1.40Å	1.39Å	Aromatic
C16	N17	doub	1.31Å	1.33Å	Aromatic
C15	C14	doub	1.37Å	1.40Å	Aromatic
N17	N18	sing	1.40Å	1.40Å	Aromatic
N18	C14	sing	1.36Å	1.36Å	Aromatic
C14	C11	sing	1.48Å	1.50Å	Aromatic
C11	C10	sing	1.40Å	1.40Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C13	C8	doub	1.39Å	1.40Å	Aromatic
C8	O7	sing	1.36Å	1.38Å
O7	C6	sing	1.36Å	1.38Å
C6	C1	sing	1.39Å	1.40Å	Aromatic
C6	C5	doub	1.39Å	1.40Å	Aromatic
C1	C2	doub	1.38Å	1.40Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C24	H241	sing	1.09Å	1.10Å
C24	H242	sing	1.09Å	1.10Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C21	H211	sing	1.09Å	1.10Å
C21	H212	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
N18	H18	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C24	N19	108.8°	109.3°
C24	C23	O22	109.0°	109.3°
C23	C24	H241	109.7°	109.6°
C23	C24	H242	109.8°	109.5°
C24	C23	H231	109.6°	109.6°
C24	C23	H232	109.8°	109.5°
C24	N19	C20	121.8°	110.7°
C24	N19	C16	117.7°	111.0°
N19	C24	H241	109.7°	109.5°
N19	C24	H242	109.8°	109.5°
C23	O22	C21	111.3°	113.7°
O22	C23	H231	109.6°	109.5°
O22	C23	H232	109.7°	109.5°
O22	C21	C20	110.3°	109.2°
O22	C21	H211	109.2°	109.5°
O22	C21	H212	109.0°	109.5°
C21	C20	N19	109.4°	109.3°
C20	C21	H211	109.2°	109.5°
C20	C21	H212	109.0°	109.5°
C21	C20	H201	109.5°	109.5°
C21	C20	H202	109.5°	109.5°
C20	N19	C16	120.5°	111.0°
N19	C20	H201	109.5°	109.5°
N19	C20	H202	109.5°	109.5°
N19	C16	C15	125.1°	125.8°
N19	C16	N17	121.3°	125.8°
C15	C16	N17	113.5°	108.4°
C16	C15	C14	104.0°	107.8°
C16	C15	H15	128.0°	126.1°
C16	N17	N18	104.4°	108.5°
C15	C14	N18	108.3°	107.5°
C15	C14	C11	127.8°	126.3°
C14	C15	H15	128.0°	126.1°
N17	N18	C14	109.7°	107.8°
N17	N18	H18	125.1°	126.1°
N18	C14	C11	123.9°	126.3°
C14	N18	H18	125.1°	126.1°
C14	C11	C10	121.5°	120.1°
C14	C11	C12	119.1°	120.1°
C10	C11	C12	119.4°	119.9°
C11	C10	C9	120.1°	119.9°
C11	C10	H10	119.9°	120.1°
C11	C12	C13	120.5°	119.9°
C11	C12	H12	119.8°	120.1°
C10	C9	C8	120.4°	120.1°
C9	C10	H10	119.9°	120.0°
C10	C9	H9	119.8°	119.9°
C9	C8	C13	119.3°	120.1°
C9	C8	O7	122.1°	120.0°
C8	C9	H9	119.8°	120.0°
C12	C13	C8	120.3°	120.1°
C13	C12	H12	119.7°	120.0°
C12	C13	H13	119.8°	119.9°
C13	C8	O7	118.6°	119.9°
C8	C13	H13	119.9°	120.0°
C8	O7	C6	124.4°	118.0°
O7	C6	C1	119.9°	120.1°
O7	C6	C5	120.6°	120.0°
C1	C6	C5	119.5°	119.9°
C6	C1	C2	120.5°	120.0°
C6	C1	H1	119.7°	120.0°
C6	C5	C4	120.1°	119.9°
C6	C5	H5	119.9°	120.0°
C1	C2	C3	119.9°	120.0°
C2	C1	H1	119.8°	120.0°
C1	C2	H2	120.0°	120.0°
C5	C4	C3	120.3°	120.1°
C4	C5	H5	120.0°	120.0°
C5	C4	H4	119.9°	120.0°
C4	C3	C2	119.8°	120.1°
C3	C4	H4	119.9°	120.0°
C4	C3	H3	120.1°	120.0°
C3	C2	H2	120.1°	120.0°
C2	C3	H3	120.1°	119.9°
H241	C24	H242	109.0°	109.5°
H231	C23	H232	109.1°	109.5°
H211	C21	H212	110.1°	109.5°
H201	C20	H202	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C24	N19	H241	120.0°	120.0°
C23	C24	N19	H242	120.3°	120.0°
C24	C23	O22	H231	120.0°	120.0°
C24	C23	O22	H232	120.2°	119.9°
C24	C23	O22	C21	68.1°	58.7°
C23	C24	N19	C20	40.6°	58.6°
C23	C24	N19	C16	141.9°	177.6°
C23	C24	H241	H242	120.3°	120.1°
C24	C23	H231	H232	120.2°	120.1°
N19	C24	C23	O22	51.8°	56.9°
C24	N19	C20	C21	38.0°	58.6°
C24	N19	C20	C16	177.5°	123.8°
C24	N19	C16	C15	161.3°	180.0°
C24	N19	C16	N17	17.1°	0.3°
N19	C24	H241	H242	120.2°	120.0°
N19	C24	C23	H231	68.1°	63.1°
N19	C24	C23	H232	172.0°	176.8°
C24	N19	C20	H201	158.0°	178.5°
C24	N19	C20	H202	82.1°	61.3°
C23	O22	C21	C20	65.5°	58.6°
O22	C23	C24	H241	68.2°	63.1°
O22	C23	C24	H242	172.1°	176.8°
O22	C23	H231	H232	120.2°	120.1°
C23	O22	C21	H211	54.5°	61.3°
C23	O22	C21	H212	174.8°	178.6°
O22	C21	C20	H211	120.0°	119.9°
O22	C21	C20	H212	119.7°	120.0°
O22	C21	C20	N19	46.7°	56.8°
C21	O22	C23	H231	51.9°	61.3°
C21	O22	C23	H232	171.7°	178.6°
O22	C21	H211	H212	119.7°	120.1°
O22	C21	C20	H201	166.7°	176.8°
O22	C21	C20	H202	73.3°	63.1°
C21	C20	N19	H201	120.0°	119.9°
C21	C20	N19	H202	120.0°	119.9°
C21	C20	N19	C16	144.6°	177.6°
C20	C21	H211	H212	119.7°	120.2°
C21	C20	H201	H202	120.0°	120.1°
C20	N19	C16	C15	16.3°	56.4°
C20	N19	C16	N17	165.3°	123.3°
C20	N19	C24	H241	79.4°	61.4°
C20	N19	C24	H242	160.9°	178.6°
N19	C20	C21	H211	73.3°	63.0°
N19	C20	C21	H212	166.4°	176.8°
N19	C20	H201	H202	120.0°	120.1°
N19	C16	C15	N17	178.5°	179.7°
N19	C16	C15	C14	179.2°	180.0°
N19	C16	N17	N18	179.3°	180.0°
C16	N19	C24	H241	98.1°	62.4°
C16	N19	C24	H242	21.6°	57.6°
C16	N19	C20	H201	24.5°	57.7°
C16	N19	C20	H202	95.4°	62.4°
N19	C16	C15	H15	0.9°	0.0°
C16	C15	C14	H15	180.0°	180.0°
C15	C16	N17	N18	0.7°	0.3°
C16	C15	C14	N18	0.3°	0.2°
C16	C15	C14	C11	179.8°	180.0°
N17	C16	C15	C14	0.7°	0.3°
C16	N17	N18	C14	0.5°	0.2°
N17	C16	C15	H15	179.4°	179.7°
C16	N17	N18	H18	179.5°	180.0°
C15	C14	N18	N17	0.1°	0.0°
C15	C14	N18	C11	179.9°	179.8°
C15	C14	C11	C10	4.7°	180.0°
C15	C14	C11	C12	175.5°	0.4°
C15	C14	N18	H18	179.9°	179.8°
N17	N18	C14	H18	180.0°	179.8°
N17	N18	C14	C11	179.8°	179.8°
N18	C14	C11	C10	175.1°	0.3°
N18	C14	C11	C12	4.6°	179.9°
N18	C14	C15	H15	179.7°	179.8°
C14	C11	C10	C12	179.7°	179.6°
C14	C11	C10	C9	179.9°	179.9°
C14	C11	C12	C13	179.9°	179.9°
C11	C14	C15	H15	0.2°	0.1°
C11	C14	N18	H18	0.2°	0.0°
C14	C11	C10	H10	0.1°	0.1°
C14	C11	C12	H12	0.1°	0.1°
C11	C10	C9	H10	180.0°	179.9°
C11	C10	C9	C8	0.1°	0.0°
C10	C11	C12	C13	0.2°	0.3°
C10	C11	C12	H12	179.8°	179.7°
C11	C10	C9	H9	180.0°	179.9°
C12	C11	C10	C9	0.2°	0.3°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C8	0.1°	0.0°
C12	C11	C10	H10	179.8°	179.7°
C11	C12	C13	H13	179.9°	180.0°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C13	0.3°	0.3°
C10	C9	C8	O7	179.8°	180.0°
C9	C8	C13	C12	0.3°	0.3°
C9	C8	C13	O7	179.5°	179.7°
C9	C8	O7	C6	25.0°	112.6°
C8	C9	C10	H10	179.9°	179.9°
C9	C8	C13	H13	179.7°	179.7°
C12	C13	C8	H13	180.0°	180.0°
C12	C13	C8	O7	179.8°	180.0°
C13	C8	O7	C6	155.5°	67.7°
C8	C13	C12	H12	179.9°	180.0°
C13	C8	C9	H9	179.7°	179.7°
C8	O7	C6	C1	103.8°	6.1°
C8	O7	C6	C5	77.1°	174.2°
O7	C8	C9	H9	0.2°	0.0°
O7	C8	C13	H13	0.2°	0.0°
O7	C6	C1	C5	179.2°	179.7°
O7	C6	C1	C2	179.8°	180.0°
O7	C6	C5	C4	179.7°	180.0°
O7	C6	C1	H1	0.2°	0.0°
O7	C6	C5	H5	0.3°	0.1°
C6	C1	C2	H1	180.0°	180.0°
C1	C6	C5	C4	0.6°	0.3°
C6	C1	C2	C3	0.3°	0.0°
C1	C6	C5	H5	179.4°	179.6°
C6	C1	C2	H2	179.7°	180.0°
C5	C6	C1	C2	0.6°	0.3°
C6	C5	C4	H5	180.0°	179.9°
C6	C5	C4	C3	0.2°	0.0°
C5	C6	C1	H1	179.4°	179.7°
C6	C5	C4	H4	179.8°	180.0°
C1	C2	C3	C4	0.0°	0.2°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H3	179.9°	179.9°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C2	0.1°	0.3°
C5	C4	C3	H3	179.9°	179.9°
C4	C3	C2	H3	180.0°	179.7°
C3	C4	C5	H5	179.8°	179.9°
C4	C3	C2	H2	180.0°	179.8°
C3	C2	C1	H1	179.7°	180.0°
C2	C3	C4	H4	179.9°	179.7°
H241	C24	C23	H231	171.9°	176.9°
H241	C24	C23	H232	52.0°	56.8°
H242	C24	C23	H231	52.1°	56.8°
H242	C24	C23	H232	67.7°	63.3°
H211	C21	C20	H201	46.7°	56.9°
H211	C21	C20	H202	166.7°	177.0°
H212	C21	C20	H201	73.6°	63.3°
H212	C21	C20	H202	46.4°	56.8°
H10	C10	C9	H9	0.0°	0.0°
H12	C12	C13	H13	0.1°	0.0°
H1	C1	C2	H2	0.3°	0.0°
H5	C5	C4	H4	0.2°	0.0°
H2	C2	C3	H3	0.0°	0.1°
H4	C4	C3	H3	0.1°	0.0°

Definition date:	2010-10-05
Last modified:	2011-06-24
Release status:	REL
Processing site:	EBI
Derived from:	2XTB