M0T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C4	sing	1.35Å	1.38Å
N1	C3	sing	1.46Å	1.45Å
N3	C16	doub	1.30Å	1.31Å	Aromatic
N3	C18	sing	1.36Å	1.37Å	Aromatic
C4	C5	sing	1.48Å	1.47Å
C4	O1	doub	1.22Å	1.22Å
C5	C6	doub	1.40Å	1.37Å	Aromatic
C5	C19	sing	1.39Å	1.38Å	Aromatic
C6	C7	sing	1.36Å	1.38Å	Aromatic
C7	C8	doub	1.39Å	1.37Å	Aromatic
C8	N2	sing	1.38Å	1.36Å	Aromatic
C8	C18	sing	1.41Å	1.37Å	Aromatic
C17	C16	sing	1.51Å	1.48Å
C20	C21	doub	1.38Å	1.38Å	Aromatic
C20	C3	sing	1.51Å	1.49Å
C20	C25	sing	1.38Å	1.38Å	Aromatic
C21	C22	sing	1.38Å	1.38Å	Aromatic
C22	C23	doub	1.38Å	1.38Å	Aromatic
C24	C23	sing	1.38Å	1.38Å	Aromatic
C24	C25	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.53Å	1.51Å
C2	C3	sing	1.53Å	1.51Å
N2	C9	sing	1.46Å	1.44Å
N2	C16	sing	1.36Å	1.36Å	Aromatic
C9	C10	sing	1.51Å	1.49Å
C18	C19	doub	1.39Å	1.38Å	Aromatic
C10	C15	doub	1.38Å	1.37Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C13	CL1	sing	1.74Å	1.73Å
C13	C12	sing	1.38Å	1.37Å	Aromatic
C13	C14	doub	1.38Å	1.37Å	Aromatic
C15	C14	sing	1.38Å	1.37Å	Aromatic
CL2	C14	sing	1.74Å	1.71Å
C11	C12	doub	1.38Å	1.37Å	Aromatic
N1	HN1	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C21	H21	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C19	H19	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N1	C3	119.9°	120.0°
N1	C4	C5	113.9°	120.0°
N1	C4	O1	126.5°	120.0°
C4	N1	HN1	120.0°	120.0°
N1	C3	C20	112.5°	109.5°
N1	C3	C2	111.1°	109.4°
C3	N1	HN1	120.1°	120.1°
N1	C3	H3	106.7°	109.5°
C16	N3	C18	106.1°	109.6°
N3	C16	C17	127.6°	124.9°
N3	C16	N2	109.7°	110.1°
N3	C18	C8	111.1°	106.9°
N3	C18	C19	128.7°	133.5°
C5	C4	O1	119.6°	120.0°
C4	C5	C6	118.5°	119.9°
C4	C5	C19	118.3°	119.9°
C6	C5	C19	123.2°	120.2°
C5	C6	C7	121.4°	120.5°
C5	C6	H6	119.3°	119.8°
C5	C19	C18	115.8°	119.4°
C5	C19	H19	122.1°	120.3°
C6	C7	C8	115.0°	120.1°
C7	C6	H6	119.3°	119.8°
C6	C7	H7	122.5°	120.0°
C7	C8	N2	132.4°	133.8°
C7	C8	C18	124.3°	120.1°
C8	C7	H7	122.5°	119.9°
N2	C8	C18	103.3°	106.0°
C8	N2	C9	126.9°	126.3°
C8	N2	C16	109.9°	107.4°
C8	C18	C19	120.3°	119.6°
C17	C16	N2	122.7°	124.9°
C16	C17	H17	109.5°	109.4°
C16	C17	H17A	109.4°	109.4°
C16	C17	H17B	109.5°	109.5°
C21	C20	C3	121.0°	120.0°
C21	C20	C25	118.7°	120.0°
C20	C21	C22	121.2°	120.0°
C20	C21	H21	119.4°	120.0°
C3	C20	C25	120.3°	120.0°
C20	C3	C2	110.7°	109.5°
C20	C3	H3	107.1°	109.5°
C20	C25	C24	120.7°	120.0°
C20	C25	H25	119.6°	120.0°
C21	C22	C23	119.6°	120.0°
C22	C21	H21	119.5°	120.0°
C21	C22	H22	120.2°	120.0°
C22	C23	C24	119.9°	120.0°
C23	C22	H22	120.2°	120.0°
C22	C23	H23	120.1°	120.0°
C23	C24	C25	120.0°	120.0°
C23	C24	H24	120.0°	120.0°
C24	C23	H23	120.1°	120.0°
C25	C24	H24	120.0°	120.0°
C24	C25	H25	119.7°	119.9°
C1	C2	C3	110.1°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.4°
C1	C2	H2	109.3°	109.5°
C1	C2	H2A	109.3°	109.5°
C3	C2	H2	109.2°	109.5°
C3	C2	H2A	109.3°	109.4°
C2	C3	H3	108.6°	109.5°
C9	N2	C16	123.2°	126.3°
N2	C9	C10	113.2°	109.5°
N2	C9	H9	108.3°	109.5°
N2	C9	H9A	108.3°	109.4°
C9	C10	C15	121.0°	120.0°
C9	C10	C11	119.1°	120.0°
C10	C9	H9	108.2°	109.5°
C10	C9	H9A	108.3°	109.4°
C18	C19	H19	122.1°	120.3°
C15	C10	C11	119.9°	120.1°
C10	C15	C14	118.8°	120.0°
C10	C15	H15	120.6°	120.0°
C10	C11	C12	121.1°	120.0°
C10	C11	H11	119.5°	120.0°
CL1	C13	C12	120.7°	120.0°
CL1	C13	C14	119.6°	120.0°
C12	C13	C14	119.7°	120.0°
C13	C12	C11	119.1°	120.0°
C13	C12	H12	120.5°	120.0°
C13	C14	C15	121.4°	119.9°
C13	C14	CL2	118.5°	120.0°
C15	C14	CL2	120.1°	120.0°
C14	C15	H15	120.6°	120.0°
C12	C11	H11	119.5°	120.0°
C11	C12	H12	120.5°	120.0°
H17	C17	H17A	109.5°	109.4°
H17	C17	H17B	109.5°	109.6°
H17A	C17	H17B	109.5°	109.5°
H1	C1	H1A	109.5°	109.5°
H1	C1	H1B	109.5°	109.5°
H1A	C1	H1B	109.4°	109.5°
H2	C2	H2A	109.7°	109.5°
H9	C9	H9A	110.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N1	C3	HN1	180.0°	179.7°
N1	C4	C5	O1	179.3°	180.0°
N1	C4	C5	C6	144.5°	0.0°
N1	C4	C5	C19	36.1°	180.0°
C4	N1	C3	C20	83.2°	155.0°
C4	N1	C3	C2	152.1°	85.0°
C4	N1	C3	H3	33.9°	35.0°
C3	N1	C4	C5	168.8°	180.0°
C3	N1	C4	O1	10.5°	0.0°
N1	C3	C20	C21	7.2°	140.0°
N1	C3	C20	C2	124.9°	119.9°
N1	C3	C20	H3	116.9°	120.1°
N1	C3	C20	C25	173.4°	40.2°
N1	C3	C2	C1	64.9°	65.0°
N1	C3	C2	H3	117.0°	120.0°
N1	C3	C2	H2	55.1°	54.9°
N1	C3	C2	H2A	175.1°	175.0°
N3	C16	N2	C8	0.3°	0.0°
C16	N3	C18	C8	0.4°	0.0°
N3	C16	C17	N2	179.5°	180.0°
N3	C16	N2	C9	178.0°	179.9°
C16	N3	C18	C19	179.5°	180.0°
N3	C16	C17	H17	0.0°	90.1°
N3	C16	C17	H17A	120.0°	150.0°
N3	C16	C17	H17B	120.0°	30.0°
N3	C18	C19	C5	179.8°	180.0°
N3	C18	C8	C7	179.7°	179.9°
N3	C18	C8	N2	0.5°	0.0°
N3	C18	C8	C19	179.9°	180.0°
C18	N3	C16	C17	179.6°	180.0°
C18	N3	C16	N2	0.1°	0.0°
N3	C18	C19	H19	0.2°	0.0°
C4	C5	C6	C19	179.3°	180.0°
C4	C5	C6	C7	179.8°	180.0°
C4	C5	C19	C18	180.0°	180.0°
C5	C4	N1	HN1	11.2°	0.3°
C4	C5	C6	H6	0.2°	0.0°
C4	C5	C19	H19	0.0°	0.1°
O1	C4	C5	C6	34.8°	180.0°
O1	C4	C5	C19	144.6°	0.0°
O1	C4	N1	HN1	169.5°	179.7°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.4°	0.1°
C6	C5	C19	C18	0.6°	0.0°
C5	C6	C7	H7	179.6°	180.0°
C6	C5	C19	H19	179.4°	179.9°
C19	C5	C6	C7	0.8°	0.0°
C5	C19	C18	C8	0.0°	0.0°
C5	C19	C18	H19	180.0°	179.9°
C19	C5	C6	H6	179.2°	180.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	N2	179.5°	180.0°
C6	C7	C8	C18	0.3°	0.1°
C7	C8	N2	C18	179.8°	179.9°
C7	C8	N2	C9	2.1°	0.0°
C7	C8	N2	C16	179.8°	179.9°
C7	C8	C18	C19	0.4°	0.1°
C8	C7	C6	H6	179.6°	180.0°
C8	N2	C16	C17	179.3°	180.0°
C8	N2	C9	C16	177.3°	180.0°
C8	N2	C9	C10	68.5°	90.0°
N2	C8	C18	C19	179.3°	180.0°
N2	C8	C7	H7	0.5°	0.1°
C8	N2	C9	H9	51.4°	150.0°
C8	N2	C9	H9A	171.5°	30.0°
C18	C8	N2	C9	178.1°	179.9°
C18	C8	N2	C16	0.5°	0.0°
C18	C8	C7	H7	179.7°	180.0°
C8	C18	C19	H19	180.0°	180.0°
C17	C16	N2	C9	1.6°	0.1°
C16	C17	H17	H17A	120.0°	119.9°
C16	C17	H17	H17B	120.0°	120.0°
C16	C17	H17A	H17B	120.0°	120.0°
C21	C20	C3	C25	179.5°	179.8°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.3°	0.0°
C21	C20	C25	C24	0.1°	0.6°
C21	C20	C3	C2	132.0°	100.0°
C20	C21	C22	H22	179.7°	180.0°
C21	C20	C3	H3	109.7°	20.0°
C21	C20	C25	H25	179.9°	180.0°
C3	C20	C21	C22	179.5°	180.0°
C3	C20	C25	C24	179.4°	179.6°
C20	C3	C2	C1	169.5°	175.0°
C20	C3	C2	H3	117.3°	120.0°
C20	C3	N1	HN1	96.8°	24.7°
C3	C20	C21	H21	0.5°	0.0°
C20	C3	C2	H2	70.5°	65.0°
C20	C3	C2	H2A	49.5°	55.0°
C3	C20	C25	H25	0.6°	0.2°
C25	C20	C21	C22	0.0°	0.3°
C20	C25	C24	C23	0.0°	0.7°
C20	C25	C24	H25	180.0°	179.4°
C25	C20	C3	C2	48.5°	79.7°
C25	C20	C21	H21	180.0°	179.8°
C20	C25	C24	H24	180.0°	179.8°
C25	C20	C3	H3	69.8°	160.3°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	0.4°	0.0°
C21	C22	C23	H23	179.6°	179.9°
C22	C23	C24	H23	180.0°	179.9°
C22	C23	C24	C25	0.3°	0.4°
C23	C22	C21	H21	179.7°	179.9°
C22	C23	C24	H24	179.7°	179.9°
C23	C24	C25	H24	180.0°	179.6°
C24	C23	C22	H22	179.6°	180.0°
C23	C24	C25	H25	180.0°	180.0°
C25	C24	C23	H23	179.8°	179.6°
C1	C2	C3	H2	120.0°	120.0°
C1	C2	C3	H2A	120.0°	120.0°
C2	C1	H1	H1A	120.0°	120.0°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	H2	H2A	119.7°	120.1°
C1	C2	C3	H3	52.2°	55.0°
C2	C3	N1	HN1	27.9°	95.3°
C3	C2	C1	H1	180.0°	60.0°
C3	C2	C1	H1A	60.0°	60.0°
C3	C2	C1	H1B	60.0°	180.0°
C3	C2	H2	H2A	119.7°	120.0°
N2	C9	C10	H9	120.0°	120.1°
N2	C9	C10	H9A	120.0°	120.0°
N2	C9	C10	C15	59.7°	90.0°
N2	C9	C10	C11	121.1°	90.2°
N2	C9	H9	H9A	118.5°	120.0°
C16	N2	C9	C10	114.1°	90.0°
N2	C16	C17	H17	179.5°	89.9°
N2	C16	C17	H17A	60.5°	30.0°
N2	C16	C17	H17B	59.5°	150.0°
C16	N2	C9	H9	125.9°	30.1°
C16	N2	C9	H9A	5.9°	150.1°
C9	C10	C15	C11	179.2°	179.7°
C9	C10	C15	C14	179.6°	180.0°
C9	C10	C11	C12	179.5°	180.0°
C10	C9	H9	H9A	118.5°	120.0°
C9	C10	C15	H15	0.4°	0.1°
C9	C10	C11	H11	0.5°	0.0°
C10	C15	C14	C13	0.3°	0.1°
C10	C15	C14	H15	180.0°	179.9°
C10	C15	C14	CL2	179.8°	179.7°
C15	C10	C11	C12	0.3°	0.3°
C15	C10	C9	H9	179.7°	30.0°
C15	C10	C9	H9A	60.3°	150.0°
C15	C10	C11	H11	179.7°	179.7°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	C15	C14	0.4°	0.3°
C10	C11	C12	H11	180.0°	180.0°
C11	C10	C9	H9	1.1°	149.7°
C11	C10	C9	H9A	118.9°	29.7°
C11	C10	C15	H15	179.6°	179.8°
C10	C11	C12	H12	180.0°	179.8°
CL1	C13	C12	C14	180.0°	179.8°
CL1	C13	C14	C15	180.0°	180.0°
CL1	C13	C14	CL2	0.1°	0.2°
CL1	C13	C12	C11	179.9°	180.0°
CL1	C13	C12	H12	0.1°	0.2°
C12	C13	C14	C15	0.0°	0.2°
C12	C13	C14	CL2	179.9°	180.0°
C13	C12	C11	H12	180.0°	179.8°
C13	C12	C11	H11	179.9°	179.9°
C13	C14	C15	CL2	179.9°	179.8°
C14	C13	C12	C11	0.1°	0.2°
C13	C14	C15	H15	179.7°	180.0°
C14	C13	C12	H12	179.9°	180.0°
CL2	C14	C15	H15	0.2°	0.1°
HN1	N1	C3	H3	146.1°	144.7°
H6	C6	C7	H7	0.4°	0.1°
H17	C17	H17A	H17B	120.0°	120.1°
H21	C21	C22	H22	0.3°	0.1°
H22	C22	C23	H23	0.4°	0.1°
H24	C24	C23	H23	0.3°	0.0°
H24	C24	C25	H25	0.0°	0.4°
H1	C1	H1A	H1B	120.0°	120.0°
H1	C1	C2	H2	60.0°	60.0°
H1	C1	C2	H2A	60.0°	180.0°
H1A	C1	C2	H2	60.0°	179.9°
H1A	C1	C2	H2A	180.0°	60.0°
H1B	C1	C2	H2	180.0°	60.0°
H1B	C1	C2	H2A	60.0°	60.0°
H2	C2	C3	H3	172.2°	175.0°
H2A	C2	C3	H3	67.8°	65.0°
H11	C11	C12	H12	0.1°	0.3°

Definition date:	2010-05-14
Last modified:	2012-06-01
Release status:	REL
Processing site:	RCSB
Derived from:	3MOT