2V8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O33	C31	doub	1.22Å	1.32Å
O32	C31	sing	1.35Å	1.21Å
C31	C18	sing	1.47Å	1.46Å
C18	N17	sing	1.35Å	1.43Å	Aromatic
C18	C19	doub	1.39Å	1.34Å	Aromatic
N17	C16	doub	1.31Å	1.25Å	Aromatic
C19	C20	sing	1.48Å	1.51Å
C19	N15	sing	1.37Å	1.31Å	Aromatic
C20	C28	doub	1.40Å	1.40Å	Aromatic
C20	C21	sing	1.40Å	1.39Å	Aromatic
C28	C26	sing	1.38Å	1.40Å	Aromatic
C26	C24	doub	1.38Å	1.40Å	Aromatic
C21	C23	doub	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.39Å	1.40Å	Aromatic
C23	CL2	sing	1.74Å	1.73Å
C16	N15	sing	1.37Å	1.30Å	Aromatic
C16	C35	sing	1.48Å	1.51Å
C45	C38	sing	1.51Å	1.53Å
C36	C35	doub	1.40Å	1.40Å	Aromatic
C36	C38	sing	1.38Å	1.40Å	Aromatic
N15	C5	sing	1.40Å	1.36Å
C35	C43	sing	1.40Å	1.40Å	Aromatic
C38	C39	doub	1.38Å	1.40Å	Aromatic
C3	C5	doub	1.39Å	1.42Å	Aromatic
C3	C2	sing	1.38Å	1.40Å	Aromatic
C5	C6	sing	1.39Å	1.41Å	Aromatic
C43	C41	doub	1.38Å	1.40Å	Aromatic
C39	C41	sing	1.38Å	1.40Å	Aromatic
CL1	C2	sing	1.74Å	1.76Å
C2	C9	doub	1.38Å	1.39Å	Aromatic
C6	C11	sing	1.51Å	1.52Å
C6	C7	doub	1.38Å	1.41Å	Aromatic
C9	C7	sing	1.38Å	1.40Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C9	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.08Å	1.08Å
C24	H8	sing	1.08Å	1.08Å
C26	H9	sing	1.08Å	1.08Å
C28	H10	sing	1.08Å	1.08Å
O32	H11	sing	0.97Å	0.95Å
C36	H12	sing	1.08Å	1.08Å
C39	H13	sing	1.08Å	1.08Å
C41	H14	sing	1.08Å	1.08Å
C43	H15	sing	1.08Å	1.08Å
C45	H16	sing	1.09Å	1.10Å
C45	H17	sing	1.09Å	1.10Å
C45	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O33	C31	O32	120.2°	120.0°
O33	C31	C18	120.0°	120.0°
O32	C31	C18	119.7°	120.0°
C31	O32	H11	109.5°	117.0°
C31	C18	N17	125.9°	126.2°
C31	C18	C19	132.6°	126.2°
N17	C18	C19	101.4°	107.7°
C18	N17	C16	109.8°	109.5°
C18	C19	C20	126.1°	126.8°
C18	C19	N15	110.3°	106.4°
N17	C16	N15	109.9°	109.2°
N17	C16	C35	120.8°	125.4°
C20	C19	N15	123.4°	126.8°
C19	C20	C28	117.3°	120.1°
C19	C20	C21	122.6°	120.2°
C19	N15	C16	108.4°	107.3°
C19	N15	C5	123.9°	126.3°
C28	C20	C21	120.0°	119.7°
C20	C28	C26	121.3°	119.8°
C20	C28	H10	119.3°	120.1°
C20	C21	C23	118.5°	119.8°
C20	C21	H7	120.8°	120.1°
C28	C26	C24	119.0°	120.2°
C28	C26	H9	120.5°	119.9°
C26	C28	H10	119.3°	120.1°
C26	C24	C23	119.1°	120.3°
C26	C24	H8	120.4°	119.8°
C24	C26	H9	120.5°	119.9°
C21	C23	C24	122.1°	120.2°
C21	C23	CL2	117.7°	119.9°
C23	C21	H7	120.8°	120.1°
C24	C23	CL2	120.3°	119.9°
C23	C24	H8	120.4°	119.9°
N15	C16	C35	129.2°	125.4°
C16	N15	C5	127.5°	126.4°
C16	C35	C36	121.6°	120.1°
C16	C35	C43	119.5°	120.1°
C45	C38	C36	119.9°	119.9°
C45	C38	C39	120.2°	119.9°
C38	C45	H16	109.5°	109.5°
C38	C45	H17	109.5°	109.5°
C38	C45	H18	109.5°	109.4°
C35	C36	C38	120.7°	119.8°
C36	C35	C43	118.9°	119.7°
C35	C36	H12	119.6°	120.1°
C36	C38	C39	119.8°	120.2°
C38	C36	H12	119.7°	120.1°
N15	C5	C3	115.2°	120.1°
N15	C5	C6	125.9°	120.0°
C35	C43	C41	120.6°	119.9°
C35	C43	H15	119.7°	120.0°
C38	C39	C41	120.1°	120.3°
C38	C39	H13	119.9°	119.9°
C5	C3	C2	121.6°	119.9°
C3	C5	C6	118.9°	119.9°
C5	C3	H1	119.2°	120.0°
C3	C2	CL1	121.4°	120.0°
C3	C2	C9	118.7°	120.1°
C2	C3	H1	119.2°	120.1°
C5	C6	C11	123.0°	120.0°
C5	C6	C7	119.3°	119.9°
C43	C41	C39	119.8°	120.1°
C43	C41	H14	120.1°	120.0°
C41	C43	H15	119.7°	120.1°
C41	C39	H13	120.0°	119.9°
C39	C41	H14	120.1°	119.9°
CL1	C2	C9	119.8°	119.9°
C2	C9	C7	120.6°	120.1°
C2	C9	H3	119.7°	120.0°
C11	C6	C7	117.6°	120.0°
C6	C11	H4	109.5°	109.5°
C6	C11	H5	109.5°	109.5°
C6	C11	H6	109.5°	109.5°
C6	C7	C9	120.9°	120.1°
C6	C7	H2	119.5°	119.9°
C9	C7	H2	119.6°	120.0°
C7	C9	H3	119.7°	119.9°
H4	C11	H5	109.5°	109.4°
H4	C11	H6	109.5°	109.5°
H5	C11	H6	109.5°	109.5°
H16	C45	H17	109.4°	109.5°
H16	C45	H18	109.4°	109.5°
H17	C45	H18	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O33	C31	O32	C18	177.1°	180.0°
O33	C31	C18	N17	2.3°	179.9°
O33	C31	C18	C19	178.6°	0.3°
O33	C31	O32	H11	0.0°	0.1°
O32	C31	C18	N17	174.8°	0.1°
O32	C31	C18	C19	1.5°	179.7°
C31	C18	N17	C19	177.2°	179.8°
C31	C18	N17	C16	178.2°	180.0°
C31	C18	C19	C20	5.5°	0.2°
C31	C18	C19	N15	179.6°	179.8°
C18	C31	O32	H11	177.1°	179.9°
N17	C18	C19	C20	177.5°	180.0°
N17	C18	C19	N15	2.7°	0.3°
C18	N17	C16	N15	1.1°	0.0°
C18	N17	C16	C35	177.7°	180.0°
C19	C18	N17	C16	1.0°	0.2°
C18	C19	C20	N15	174.2°	179.6°
C18	C19	C20	C28	59.0°	45.1°
C18	C19	C20	C21	125.1°	135.3°
C18	C19	N15	C16	3.5°	0.3°
C18	C19	N15	C5	178.5°	179.9°
N17	C16	N15	C19	2.8°	0.2°
N17	C16	N15	C35	176.2°	180.0°
N17	C16	C35	C36	53.9°	15.3°
N17	C16	N15	C5	177.6°	180.0°
N17	C16	C35	C43	123.4°	165.0°
C19	C20	C28	C21	176.0°	179.6°
C19	C20	C28	C26	178.3°	179.7°
C19	C20	C21	C23	177.7°	180.0°
C20	C19	N15	C16	178.5°	180.0°
C20	C19	N15	C5	6.5°	0.2°
C19	C20	C21	H7	2.3°	0.1°
C19	C20	C28	H10	1.7°	0.1°
N15	C19	C20	C28	115.2°	134.5°
N15	C19	C20	C21	60.7°	45.1°
C19	N15	C16	C5	174.8°	179.8°
C19	N15	C16	C35	179.0°	179.8°
C19	N15	C5	C3	98.2°	90.3°
C19	N15	C5	C6	80.3°	89.7°
C20	C28	C26	H10	180.0°	179.6°
C20	C28	C26	C24	1.7°	0.6°
C28	C20	C21	C23	1.9°	0.4°
C28	C20	C21	H7	178.1°	179.8°
C20	C28	C26	H9	178.3°	179.7°
C21	C20	C28	C26	2.3°	0.6°
C20	C21	C23	H7	180.0°	179.9°
C20	C21	C23	C24	1.1°	0.1°
C20	C21	C23	CL2	179.0°	179.9°
C21	C20	C28	H10	177.7°	179.7°
C28	C26	C24	H9	180.0°	179.7°
C28	C26	C24	C23	0.8°	0.3°
C28	C26	C24	H8	179.1°	179.7°
C26	C24	C23	C21	0.6°	0.0°
C26	C24	C23	H8	180.0°	180.0°
C26	C24	C23	CL2	179.6°	180.0°
C24	C26	C28	H10	178.3°	179.8°
C21	C23	C24	CL2	179.9°	180.0°
C21	C23	C24	H8	179.4°	180.0°
C24	C23	C21	H7	178.9°	179.9°
C23	C24	C26	H9	179.2°	180.0°
CL2	C23	C21	H7	1.0°	0.1°
CL2	C23	C24	H8	0.5°	0.0°
N15	C16	C35	C36	130.3°	164.7°
N15	C16	C35	C43	52.5°	15.0°
C16	N15	C5	C3	75.9°	90.0°
C16	N15	C5	C6	105.6°	90.0°
C16	C35	C36	C43	177.2°	179.7°
C16	C35	C36	C38	179.2°	180.0°
C35	C16	N15	C5	6.2°	0.0°
C16	C35	C43	C41	178.9°	179.7°
C16	C35	C36	H12	0.8°	0.1°
C16	C35	C43	H15	1.1°	0.0°
C45	C38	C36	C35	178.5°	180.0°
C45	C38	C36	C39	179.7°	180.0°
C45	C38	C39	C41	179.7°	180.0°
C45	C38	C36	H12	1.4°	0.1°
C45	C38	C39	H13	0.3°	0.1°
C38	C45	H16	H17	120.0°	120.0°
C38	C45	H16	H18	120.0°	120.0°
C38	C45	H17	H18	120.0°	119.9°
C35	C36	C38	H12	180.0°	179.9°
C35	C36	C38	C39	1.2°	0.0°
C36	C35	C43	C41	1.6°	0.6°
C36	C35	C43	H15	178.4°	179.7°
C38	C36	C35	C43	1.9°	0.3°
C36	C38	C39	C41	0.0°	0.1°
C36	C38	C39	H13	180.0°	180.0°
C36	C38	C45	H16	90.1°	90.0°
C36	C38	C45	H17	149.9°	150.0°
C36	C38	C45	H18	29.9°	30.0°
N15	C5	C3	C6	178.6°	180.0°
N15	C5	C3	C2	179.7°	180.0°
N15	C5	C6	C11	1.4°	0.0°
N15	C5	C6	C7	179.7°	180.0°
N15	C5	C3	H1	0.3°	0.0°
C35	C43	C41	H15	180.0°	179.7°
C35	C43	C41	C39	0.5°	0.6°
C43	C35	C36	H12	178.1°	179.8°
C35	C43	C41	H14	179.5°	179.7°
C38	C39	C41	C43	0.3°	0.3°
C38	C39	C41	H13	180.0°	179.9°
C39	C38	C36	H12	178.8°	180.0°
C38	C39	C41	H14	179.7°	179.9°
C39	C38	C45	H16	90.1°	90.0°
C39	C38	C45	H17	29.9°	30.1°
C39	C38	C45	H18	149.9°	150.0°
C5	C3	C2	H1	180.0°	180.0°
C5	C3	C2	CL1	179.3°	180.0°
C5	C3	C2	C9	0.7°	0.3°
C3	C5	C6	C11	179.8°	180.0°
C3	C5	C6	C7	1.3°	0.0°
C2	C3	C5	C6	1.2°	0.0°
C3	C2	CL1	C9	178.6°	179.8°
C3	C2	C9	C7	0.3°	0.6°
C3	C2	C9	H3	179.7°	179.7°
C5	C6	C11	C7	179.0°	180.0°
C5	C6	C7	C9	1.0°	0.3°
C6	C5	C3	H1	178.8°	179.9°
C5	C6	C7	H2	179.0°	180.0°
C5	C6	C11	H4	90.6°	90.0°
C5	C6	C11	H5	149.4°	150.0°
C5	C6	C11	H6	29.4°	30.0°
C43	C41	C39	H14	180.0°	179.7°
C43	C41	C39	H13	179.7°	179.8°
C39	C41	C43	H15	179.5°	179.7°
CL1	C2	C9	C7	178.9°	179.7°
CL1	C2	C3	H1	0.7°	0.0°
CL1	C2	C9	H3	1.0°	0.0°
C2	C9	C7	C6	0.4°	0.6°
C2	C9	C7	H3	180.0°	179.7°
C9	C2	C3	H1	179.3°	179.8°
C2	C9	C7	H2	179.6°	179.7°
C11	C6	C7	C9	180.0°	179.7°
C11	C6	C7	H2	0.0°	0.0°
C6	C11	H4	H5	120.0°	120.0°
C6	C11	H4	H6	120.0°	120.0°
C6	C11	H5	H6	120.0°	120.0°
C6	C7	C9	H2	180.0°	179.7°
C6	C7	C9	H3	179.5°	179.7°
C7	C6	C11	H4	90.5°	90.0°
C7	C6	C11	H5	29.5°	30.0°
C7	C6	C11	H6	149.5°	150.0°
H2	C7	C9	H3	0.5°	0.0°
H4	C11	H5	H6	120.0°	120.0°
H8	C24	C26	H9	0.8°	0.0°
H9	C26	C28	H10	1.7°	0.1°
H13	C39	C41	H14	0.3°	0.0°
H14	C41	C43	H15	0.5°	0.0°
H16	C45	H17	H18	120.0°	120.0°

Release date:	2014-04-23
Definition date:	2014-02-21
Last modified:	2014-04-18
Release status:	REL
Processing site:	RCSB
Derived from:	4OQ3