5WD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.38Å	1.41Å	Aromatic
C17	C18	sing	1.38Å	1.41Å	Aromatic
C16	C15	sing	1.38Å	1.41Å	Aromatic
C18	C19	doub	1.40Å	1.41Å	Aromatic
N11	C10	sing	1.35Å	1.35Å
C9	C8	doub	1.36Å	1.34Å	Aromatic
C9	C5	sing	1.42Å	1.49Å	Aromatic
C10	C8	sing	1.47Å	1.48Å
C10	O12	doub	1.22Å	1.22Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C4	C1	sing	1.38Å	1.41Å	Aromatic
C15	C14	sing	1.51Å	1.53Å
C15	C20	doub	1.38Å	1.41Å	Aromatic
C8	N7	sing	1.38Å	1.32Å	Aromatic
C5	C6	sing	1.41Å	1.38Å	Aromatic
O13	C1	sing	1.36Å	1.42Å
O13	C14	sing	1.43Å	1.45Å
C1	C2	doub	1.39Å	1.43Å	Aromatic
N7	C6	sing	1.38Å	1.36Å	Aromatic
C6	C3	doub	1.39Å	1.41Å	Aromatic
C19	C20	sing	1.40Å	1.41Å	Aromatic
C19	C21	sing	1.48Å	1.51Å
C2	C3	sing	1.38Å	1.42Å	Aromatic
O23	C21	doub	1.21Å	1.22Å
C21	O22	sing	1.35Å	1.34Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.08Å	1.08Å
N7	H10	sing	0.97Å	1.00Å
C9	H11	sing	1.08Å	1.08Å
N11	H12	sing	0.97Å	1.00Å
N11	H13	sing	0.97Å	1.00Å
O22	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C18	120.6°	120.1°
C17	C16	C15	119.8°	120.3°
C17	C16	H5	120.1°	119.8°
C16	C17	H6	119.7°	119.9°
C17	C18	C19	120.1°	119.9°
C18	C17	H6	119.7°	119.9°
C17	C18	H7	120.0°	120.0°
C16	C15	C14	120.0°	120.0°
C16	C15	C20	119.3°	120.1°
C15	C16	H5	120.1°	119.9°
C18	C19	C20	119.1°	119.7°
C18	C19	C21	120.1°	120.1°
C19	C18	H7	119.9°	120.1°
N11	C10	C8	122.5°	120.0°
N11	C10	O12	120.3°	120.0°
C10	N11	H12	120.0°	120.0°
C10	N11	H13	120.0°	120.0°
C8	C9	C5	106.9°	107.8°
C9	C8	C10	120.6°	125.4°
C9	C8	N7	110.0°	109.2°
C8	C9	H11	126.6°	126.1°
C9	C5	C4	133.2°	133.3°
C9	C5	C6	103.7°	106.9°
C5	C9	H11	126.6°	126.1°
C8	C10	O12	117.2°	120.0°
C10	C8	N7	129.4°	125.4°
C5	C4	C1	118.9°	119.7°
C4	C5	C6	123.1°	119.7°
C5	C4	H9	120.6°	120.2°
C4	C1	O13	116.3°	119.8°
C4	C1	C2	118.6°	120.4°
C1	C4	H9	120.6°	120.2°
C14	C15	C20	120.3°	119.9°
C15	C14	O13	113.8°	109.5°
C15	C14	H3	108.4°	109.5°
C15	C14	H4	108.4°	109.5°
C15	C20	C19	121.0°	119.8°
C15	C20	H8	119.5°	120.1°
C8	N7	C6	110.8°	108.7°
C8	N7	H10	124.6°	125.6°
C5	C6	N7	108.6°	107.4°
C5	C6	C3	119.9°	119.6°
C1	O13	C14	120.8°	117.0°
O13	C1	C2	125.1°	119.9°
O13	C14	H3	108.4°	109.5°
O13	C14	H4	108.4°	109.4°
C1	C2	C3	121.8°	120.6°
C1	C2	H1	119.1°	119.7°
N7	C6	C3	131.5°	133.0°
C6	N7	H10	124.6°	125.6°
C6	C3	C2	117.6°	120.0°
C6	C3	H2	121.2°	120.0°
C20	C19	C21	120.9°	120.1°
C19	C20	H8	119.5°	120.1°
C19	C21	O23	119.8°	120.0°
C19	C21	O22	119.5°	120.0°
C3	C2	H1	119.1°	119.7°
C2	C3	H2	121.1°	120.0°
O23	C21	O22	120.8°	120.0°
C21	O22	H14	109.5°	117.0°
H3	C14	H4	109.5°	109.5°
H12	N11	H13	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C18	H6	180.0°	180.0°
C17	C16	C15	H5	180.0°	180.0°
C16	C17	C18	C19	0.4°	0.0°
C17	C16	C15	C14	178.3°	180.0°
C17	C16	C15	C20	4.9°	0.3°
C16	C17	C18	H7	179.5°	180.0°
C18	C17	C16	C15	2.9°	0.0°
C17	C18	C19	H7	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.3°
C17	C18	C19	C21	179.7°	180.0°
C18	C17	C16	H5	177.1°	180.0°
C16	C15	C14	C20	173.4°	179.7°
C16	C15	C14	O13	86.2°	89.7°
C16	C15	C20	C19	4.5°	0.6°
C16	C15	C14	H3	34.4°	30.3°
C16	C15	C14	H4	153.2°	150.3°
C15	C16	C17	H6	177.1°	180.0°
C16	C15	C20	H8	175.4°	179.7°
C18	C19	C20	C15	2.1°	0.6°
C18	C19	C20	C21	179.6°	179.7°
C18	C19	C21	O23	66.0°	180.0°
C18	C19	C21	O22	113.8°	0.1°
C19	C18	C17	H6	179.6°	180.0°
C18	C19	C20	H8	177.9°	179.7°
N11	C10	C8	C9	4.8°	180.0°
N11	C10	C8	O12	178.9°	179.9°
N11	C10	C8	N7	174.5°	0.0°
C10	N11	H12	H13	180.0°	180.0°
C8	C9	C5	H11	180.0°	180.0°
C9	C8	C10	N7	179.3°	180.0°
C9	C8	C10	O12	176.3°	0.1°
C8	C9	C5	C4	179.9°	180.0°
C8	C9	C5	C6	1.0°	0.0°
C9	C8	N7	C6	0.0°	0.0°
C9	C8	N7	H10	180.0°	180.0°
C5	C9	C8	C10	180.0°	180.0°
C9	C5	C4	C6	178.8°	180.0°
C9	C5	C4	C1	178.7°	179.9°
C5	C9	C8	N7	0.6°	0.0°
C9	C5	C6	N7	1.0°	0.0°
C9	C5	C6	C3	179.0°	180.0°
C9	C5	C4	H9	1.3°	0.0°
C10	C8	N7	C6	179.4°	180.0°
C10	C8	N7	H10	0.7°	0.0°
C10	C8	C9	H11	0.0°	0.0°
C8	C10	N11	H12	178.8°	0.0°
C8	C10	N11	H13	1.1°	180.0°
O12	C10	C8	N7	4.4°	179.9°
O12	C10	N11	H12	0.0°	179.9°
O12	C10	N11	H13	180.0°	0.1°
C5	C4	C1	H9	180.0°	179.9°
C5	C4	C1	O13	179.7°	179.7°
C5	C4	C1	C2	0.1°	0.0°
C4	C5	C6	N7	179.9°	180.0°
C4	C5	C6	C3	0.1°	0.0°
C4	C5	C9	H11	0.1°	0.0°
C1	C4	C5	C6	0.1°	0.0°
C4	C1	O13	C2	179.6°	179.7°
C4	C1	O13	C14	32.2°	179.7°
C4	C1	C2	C3	0.2°	0.0°
C4	C1	C2	H1	179.8°	180.0°
C15	C14	O13	C1	168.0°	180.0°
C15	C14	O13	H3	120.6°	120.0°
C15	C14	O13	H4	120.7°	120.0°
C14	C15	C20	C19	178.0°	179.7°
C15	C14	H3	H4	118.1°	120.0°
C14	C15	C16	H5	1.6°	0.0°
C14	C15	C20	H8	2.0°	0.0°
C20	C15	C14	O13	100.4°	90.0°
C15	C20	C19	H8	180.0°	179.7°
C15	C20	C19	C21	178.2°	179.7°
C20	C15	C14	H3	139.0°	150.0°
C20	C15	C14	H4	20.3°	30.0°
C20	C15	C16	H5	175.1°	179.7°
C8	N7	C6	C5	0.7°	0.0°
C8	N7	C6	H10	180.0°	180.0°
C8	N7	C6	C3	179.3°	180.0°
N7	C8	C9	H11	179.4°	180.0°
C5	C6	N7	C3	179.9°	180.0°
C5	C6	C3	C2	0.0°	0.0°
C5	C6	C3	H2	180.0°	180.0°
C6	C5	C4	H9	179.9°	180.0°
C5	C6	N7	H10	179.3°	180.0°
C6	C5	C9	H11	179.1°	180.0°
O13	C1	C2	C3	179.8°	179.7°
O13	C1	C2	H1	0.2°	0.3°
C1	O13	C14	H3	47.3°	60.0°
C1	O13	C14	H4	71.4°	60.0°
O13	C1	C4	H9	0.3°	0.4°
C14	O13	C1	C2	147.4°	0.0°
O13	C14	H3	H4	118.0°	120.0°
C1	C2	C3	C6	0.2°	0.0°
C1	C2	C3	H1	180.0°	180.0°
C1	C2	C3	H2	179.8°	180.0°
C2	C1	C4	H9	179.9°	180.0°
N7	C6	C3	C2	179.9°	180.0°
N7	C6	C3	H2	0.1°	0.0°
C6	C3	C2	H2	180.0°	180.0°
C6	C3	C2	H1	179.8°	180.0°
C3	C6	N7	H10	0.8°	0.0°
C20	C19	C21	O23	114.3°	0.3°
C20	C19	C21	O22	65.9°	179.8°
C20	C19	C18	H7	179.9°	179.7°
C19	C21	O23	O22	179.8°	180.0°
C21	C19	C18	H7	0.3°	0.0°
C21	C19	C20	H8	1.8°	0.0°
C19	C21	O22	H14	179.8°	180.0°
O23	C21	O22	H14	0.0°	0.1°
H1	C2	C3	H2	0.1°	0.0°
H5	C16	C17	H6	2.9°	0.0°
H6	C17	C18	H7	0.5°	0.0°

Release date:	2016-10-26
Definition date:	2015-12-15
Last modified:	2016-10-21
Release status:	REL
Processing site:	EBI
Derived from:	5FBI