845

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.42Å	1.42Å
N1	N5	sing	1.40Å	1.34Å
N1	C6	sing	1.39Å	1.27Å
C2	C3	sing	1.47Å	1.40Å
C2	C12	doub	1.35Å	1.43Å
C3	C4	doub	1.34Å	1.40Å
C4	N5	sing	1.39Å	1.38Å
C4	C15	sing	1.51Å	1.53Å
C6	C7	sing	1.39Å	1.43Å	Aromatic
C6	C11	doub	1.39Å	1.42Å	Aromatic
C7	C8	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.41Å	Aromatic
C9	C10	doub	1.38Å	1.43Å	Aromatic
C10	C11	sing	1.38Å	1.41Å	Aromatic
C10	C13	sing	1.51Å	1.54Å
C12	N24	sing	1.39Å	1.37Å
C12	O27	sing	1.36Å	1.37Å
C13	N14	sing	1.47Å	1.47Å
N14	C19	sing	1.35Å	1.34Å
C15	F16	sing	1.40Å	1.37Å
C15	F17	sing	1.40Å	1.36Å
C15	F18	sing	1.40Å	1.34Å
C19	C20	sing	1.51Å	1.53Å
C19	O21	doub	1.21Å	1.25Å
C20	N22	sing	1.47Å	1.47Å
C20	C23	sing	1.53Å	1.54Å
N24	N25	sing	1.40Å	1.33Å
N25	C26	doub	1.30Å	1.38Å
C26	O27	sing	1.35Å	1.37Å
C26	C28	sing	1.48Å	1.40Å
C28	C29	sing	1.39Å	1.44Å	Aromatic
C28	C33	doub	1.41Å	1.46Å	Aromatic
C29	C30	doub	1.38Å	1.42Å	Aromatic
C30	C31	sing	1.38Å	1.41Å	Aromatic
C31	C32	doub	1.39Å	1.45Å	Aromatic
C32	C33	sing	1.41Å	1.44Å	Aromatic
C32	N36	sing	1.38Å	1.38Å	Aromatic
C33	C34	sing	1.46Å	1.39Å	Aromatic
C34	C35	doub	1.34Å	1.39Å	Aromatic
C35	N36	sing	1.37Å	1.40Å	Aromatic
N5	H5	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
N24	H24	sing	0.97Å	1.00Å
N14	H14	sing	0.97Å	1.00Å
C20	H20	sing	1.09Å	1.10Å
N22	H221	sing	1.01Å	1.00Å
N22	H222	sing	1.01Å	1.00Å
C23	H231	sing	1.09Å	1.10Å
C23	H232	sing	1.09Å	1.10Å
C23	H233	sing	1.09Å	1.10Å
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C31	H31	sing	1.08Å	1.08Å
N36	H36	sing	0.97Å	1.00Å
C34	H34	sing	1.08Å	1.08Å
C35	H35	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	N5	109.2°	106.9°
C2	N1	C6	127.1°	126.6°
N1	C2	C3	106.4°	106.2°
N1	C2	C12	130.9°	126.9°
N5	N1	C6	123.7°	126.5°
N1	N5	C4	108.6°	109.2°
N1	N5	H5	109.8°	125.5°
N1	C6	C7	119.3°	120.1°
N1	C6	C11	120.9°	120.1°
C3	C2	C12	122.7°	126.9°
C2	C3	C4	107.3°	107.8°
C2	C3	H3	126.3°	126.1°
C2	C12	N24	127.0°	126.8°
C2	C12	O27	125.6°	126.7°
C3	C4	N5	108.5°	109.9°
C3	C4	C15	127.0°	125.1°
C4	C3	H3	126.4°	126.1°
N5	C4	C15	124.5°	125.0°
C4	N5	H5	109.7°	125.4°
C4	C15	F16	111.2°	109.5°
C4	C15	F17	109.7°	109.5°
C4	C15	F18	111.0°	109.5°
C7	C6	C11	119.9°	119.8°
C6	C7	C8	120.3°	120.0°
C6	C7	H7	119.8°	120.0°
C6	C11	C10	120.0°	119.9°
C6	C11	H11	120.0°	120.1°
C7	C8	C9	119.5°	120.1°
C8	C7	H7	119.9°	120.0°
C7	C8	H8	120.2°	120.0°
C8	C9	C10	121.2°	120.2°
C9	C8	H8	120.2°	120.0°
C8	C9	H9	119.4°	119.9°
C9	C10	C11	119.1°	120.0°
C9	C10	C13	121.2°	120.0°
C10	C9	H9	119.4°	119.9°
C11	C10	C13	119.6°	120.0°
C10	C11	H11	120.0°	120.0°
C10	C13	N14	116.0°	109.5°
C10	C13	H131	107.3°	109.5°
C10	C13	H132	105.8°	109.5°
N24	C12	O27	107.4°	106.6°
C12	N24	N25	108.6°	106.4°
C12	N24	H24	125.7°	126.8°
C12	O27	C26	108.4°	108.8°
C13	N14	C19	122.6°	120.0°
N14	C13	H131	107.3°	109.5°
N14	C13	H132	105.8°	109.4°
C13	N14	H14	118.7°	120.0°
N14	C19	C20	116.3°	120.0°
N14	C19	O21	122.9°	120.0°
C19	N14	H14	118.7°	120.0°
F16	C15	F17	108.0°	109.5°
F16	C15	F18	109.1°	109.4°
F17	C15	F18	107.8°	109.5°
C20	C19	O21	120.8°	120.0°
C19	C20	N22	108.9°	109.5°
C19	C20	C23	112.2°	109.5°
C19	C20	H20	108.0°	109.5°
N22	C20	C23	109.3°	109.4°
N22	C20	H20	110.9°	109.5°
C20	N22	H221	109.5°	111.0°
C20	N22	H222	109.4°	111.0°
C23	C20	H20	107.6°	109.5°
C20	C23	H231	109.5°	109.5°
C20	C23	H232	109.5°	109.5°
C20	C23	H233	109.5°	109.5°
N24	N25	C26	109.2°	108.3°
N25	N24	H24	125.7°	126.8°
N25	C26	O27	106.4°	109.9°
N25	C26	C28	127.7°	125.1°
O27	C26	C28	125.9°	125.0°
C26	C28	C29	118.2°	120.3°
C26	C28	C33	125.3°	120.3°
C29	C28	C33	116.5°	119.3°
C28	C29	C30	122.6°	120.2°
C28	C29	H29	118.7°	120.0°
C28	C33	C32	120.3°	119.8°
C28	C33	C34	133.2°	134.0°
C29	C30	C31	120.6°	120.9°
C30	C29	H29	118.7°	119.9°
C29	C30	H30	119.7°	119.5°
C30	C31	C32	118.9°	120.2°
C31	C30	H30	119.7°	119.6°
C30	C31	H31	120.5°	119.9°
C31	C32	C33	121.0°	119.5°
C31	C32	N36	128.6°	133.3°
C32	C31	H31	120.6°	119.9°
C33	C32	N36	110.3°	107.1°
C32	C33	C34	106.6°	106.2°
C32	N36	C35	104.5°	109.8°
C32	N36	H36	127.7°	125.1°
C33	C34	C35	106.7°	107.0°
C33	C34	H34	126.6°	126.5°
C34	C35	N36	111.8°	109.9°
C35	C34	H34	126.7°	126.5°
C34	C35	H35	124.1°	125.0°
C35	N36	H36	127.7°	125.1°
N36	C35	H35	124.1°	125.1°
H131	C13	H132	114.8°	109.5°
H221	N22	H222	109.5°	111.0°
H231	C23	H232	109.4°	109.5°
H231	C23	H233	109.5°	109.5°
H232	C23	H233	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	N5	C6	179.3°	179.7°
N1	C2	C3	C12	179.8°	180.0°
N1	C2	C3	C4	0.0°	0.0°
C2	N1	N5	C4	0.2°	0.0°
C2	N1	C6	C7	93.9°	50.0°
C2	N1	C6	C11	86.2°	129.7°
N1	C2	C12	N24	141.1°	173.9°
N1	C2	C12	O27	39.2°	6.5°
C2	N1	N5	H5	119.8°	180.0°
N1	C2	C3	H3	180.0°	180.0°
N5	N1	C2	C3	0.1°	0.0°
N5	N1	C2	C12	179.7°	180.0°
N1	N5	C4	C3	0.2°	0.0°
N1	N5	C4	H5	120.0°	179.9°
N1	N5	C4	C15	179.1°	180.0°
N5	N1	C6	C7	85.3°	129.7°
N5	N1	C6	C11	94.6°	50.7°
C6	N1	C2	C3	179.2°	179.7°
C6	N1	C2	C12	1.0°	0.3°
C6	N1	N5	C4	179.1°	179.7°
N1	C6	C7	C11	179.9°	179.6°
N1	C6	C7	C8	180.0°	180.0°
N1	C6	C11	C10	179.9°	179.7°
C6	N1	N5	H5	60.9°	0.3°
N1	C6	C7	H7	0.0°	0.1°
N1	C6	C11	H11	0.1°	0.1°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N5	0.2°	0.0°
C2	C3	C4	C15	179.1°	180.0°
C3	C2	C12	N24	39.1°	6.1°
C3	C2	C12	O27	140.5°	173.6°
C12	C2	C3	C4	179.8°	180.0°
C2	C12	N24	O27	179.7°	179.7°
C2	C12	N24	N25	179.5°	180.0°
C2	C12	O27	C26	179.4°	179.9°
C12	C2	C3	H3	0.2°	0.1°
C2	C12	N24	H24	0.5°	0.0°
C3	C4	N5	C15	179.3°	180.0°
C3	C4	C15	F16	31.6°	0.0°
C3	C4	C15	F17	151.0°	120.0°
C3	C4	C15	F18	90.0°	120.0°
C3	C4	N5	H5	119.8°	180.0°
N5	C4	C15	F16	147.5°	180.0°
N5	C4	C15	F17	28.2°	59.9°
N5	C4	C15	F18	90.8°	60.0°
N5	C4	C3	H3	179.8°	180.0°
C4	C15	F16	F17	120.4°	120.1°
C4	C15	F16	F18	122.7°	120.0°
C4	C15	F17	F18	121.0°	120.0°
C15	C4	N5	H5	60.9°	0.0°
C15	C4	C3	H3	0.9°	0.1°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	0.2°	0.6°
C7	C6	C11	H11	179.8°	179.7°
C6	C7	C8	H8	179.9°	180.0°
C11	C6	C7	C8	0.1°	0.3°
C6	C11	C10	C9	0.1°	0.6°
C6	C11	C10	H11	180.0°	179.6°
C6	C11	C10	C13	179.7°	179.7°
C11	C6	C7	H7	179.9°	179.7°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H9	179.8°	179.9°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.3°
C8	C9	C10	C13	179.9°	180.0°
C9	C8	C7	H7	179.9°	179.9°
C9	C10	C11	C13	179.8°	179.7°
C9	C10	C13	N14	16.5°	90.0°
C9	C10	C11	H11	179.9°	179.8°
C10	C9	C8	H8	179.9°	180.0°
C9	C10	C13	H131	136.5°	150.0°
C9	C10	C13	H132	100.5°	30.0°
C11	C10	C13	N14	163.7°	89.7°
C11	C10	C9	H9	179.9°	179.6°
C11	C10	C13	H131	43.7°	30.3°
C11	C10	C13	H132	79.3°	150.3°
C10	C13	N14	H131	120.0°	120.0°
C10	C13	N14	H132	117.0°	120.0°
C10	C13	N14	C19	69.7°	179.9°
C13	C10	C11	H11	0.3°	0.0°
C13	C10	C9	H9	0.1°	0.1°
C10	C13	H131	H132	117.3°	120.1°
C10	C13	N14	H14	110.3°	0.1°
C12	N24	N25	H24	180.0°	180.0°
C12	N24	N25	C26	0.0°	0.0°
N24	C12	O27	C26	0.2°	0.4°
O27	C12	N24	N25	0.2°	0.2°
C12	O27	C26	N25	0.2°	0.4°
C12	O27	C26	C28	179.0°	179.8°
O27	C12	N24	H24	179.8°	179.7°
C13	N14	C19	H14	180.0°	179.9°
C13	N14	C19	C20	158.8°	180.0°
C13	N14	C19	O21	19.9°	0.1°
N14	C13	H131	H132	117.3°	119.9°
N14	C19	C20	O21	178.7°	179.9°
N14	C19	C20	N22	145.5°	160.1°
N14	C19	C20	C23	24.3°	80.0°
C19	N14	C13	H131	50.3°	59.9°
C19	N14	C13	H132	173.3°	60.0°
N14	C19	C20	H20	94.0°	40.0°
F16	C15	F17	F18	117.7°	120.0°
C19	C20	N22	C23	122.9°	120.0°
C19	C20	N22	H20	118.7°	120.0°
C19	C20	C23	H20	118.6°	120.0°
C20	C19	N14	H14	21.2°	0.1°
C19	C20	N22	H221	86.6°	59.9°
C19	C20	N22	H222	33.4°	176.0°
C19	C20	C23	H231	166.1°	60.0°
C19	C20	C23	H232	73.9°	180.0°
C19	C20	C23	H233	46.1°	60.0°
O21	C19	C20	N22	35.8°	20.0°
O21	C19	C20	C23	157.0°	99.9°
O21	C19	N14	H14	160.1°	180.0°
O21	C19	C20	H20	84.7°	140.1°
N22	C20	C23	H20	120.5°	120.0°
C20	N22	H221	H222	120.0°	124.0°
N22	C20	C23	H231	73.0°	180.0°
N22	C20	C23	H232	47.0°	60.0°
N22	C20	C23	H233	167.0°	60.0°
C23	C20	N22	H221	150.5°	60.1°
C23	C20	N22	H222	89.5°	64.0°
C20	C23	H231	H232	120.0°	120.0°
C20	C23	H231	H233	120.0°	120.1°
C20	C23	H232	H233	120.0°	120.0°
N24	N25	C26	O27	0.1°	0.2°
N24	N25	C26	C28	179.0°	180.0°
N25	C26	O27	C28	179.2°	179.8°
N25	C26	C28	C29	38.3°	176.4°
N25	C26	C28	C33	142.2°	3.4°
C26	N25	N24	H24	180.0°	180.0°
O27	C26	C28	C29	140.7°	3.8°
O27	C26	C28	C33	38.8°	176.4°
C26	C28	C29	C33	179.5°	179.8°
C26	C28	C29	C30	179.4°	180.0°
C26	C28	C33	C32	179.3°	179.7°
C26	C28	C33	C34	0.5°	0.1°
C26	C28	C29	H29	0.6°	0.1°
C28	C29	C30	H29	180.0°	179.9°
C28	C29	C30	C31	0.3°	0.1°
C29	C28	C33	C32	0.2°	0.5°
C29	C28	C33	C34	180.0°	179.8°
C28	C29	C30	H30	179.7°	180.0°
C33	C28	C29	C30	0.2°	0.2°
C28	C33	C32	C31	0.2°	0.6°
C28	C33	C32	C34	179.9°	179.8°
C28	C33	C32	N36	179.9°	179.7°
C28	C33	C34	C35	179.9°	180.0°
C33	C28	C29	H29	179.8°	179.7°
C28	C33	C34	H34	0.1°	0.0°
C29	C30	C31	H30	180.0°	180.0°
C29	C30	C31	C32	0.3°	0.0°
C29	C30	C31	H31	179.7°	180.0°
C30	C31	C32	H31	180.0°	180.0°
C30	C31	C32	C33	0.3°	0.3°
C30	C31	C32	N36	179.9°	180.0°
C31	C30	C29	H29	179.8°	180.0°
C31	C32	C33	N36	179.7°	179.8°
C31	C32	C33	C34	179.9°	179.6°
C31	C32	N36	C35	179.8°	179.3°
C32	C31	C30	H30	179.7°	180.0°
C31	C32	N36	H36	0.2°	0.1°
C32	C33	C34	C35	0.2°	0.2°
C33	C32	N36	C35	0.1°	0.5°
C33	C32	C31	H31	179.7°	179.7°
C33	C32	N36	H36	179.9°	179.8°
C32	C33	C34	H34	179.7°	179.7°
N36	C32	C33	C34	0.2°	0.1°
C32	N36	C35	C34	0.1°	0.6°
C32	N36	C35	H36	180.0°	179.3°
N36	C32	C31	H31	0.1°	0.0°
C32	N36	C35	H35	180.0°	179.9°
C33	C34	C35	H34	180.0°	180.0°
C33	C34	C35	N36	0.2°	0.5°
C33	C34	C35	H35	179.8°	180.0°
C34	C35	N36	H35	180.0°	179.5°
C34	C35	N36	H36	179.9°	180.0°
N36	C35	C34	H34	179.8°	179.5°
H7	C7	C8	H8	0.1°	0.0°
H8	C8	C9	H9	0.2°	0.1°
H131	C13	N14	H14	129.7°	119.9°
H132	C13	N14	H14	6.7°	120.1°
H20	C20	N22	H221	32.1°	180.0°
H20	C20	N22	H222	152.1°	56.0°
H20	C20	C23	H231	47.5°	60.0°
H20	C20	C23	H232	167.5°	60.0°
H20	C20	C23	H233	72.5°	180.0°
H231	C23	H232	H233	120.0°	120.0°
H29	C29	C30	H30	0.2°	0.0°
H30	C30	C31	H31	0.3°	0.0°
H36	N36	C35	H35	0.1°	0.6°
H34	C34	C35	H35	0.2°	0.0°

Definition date:	2010-12-10
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2Y1X