67W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C	doub	1.21Å	1.23Å
C	C1	sing	1.51Å	1.54Å
C	O	sing	1.34Å	1.26Å
C1	C2	sing	1.51Å	1.52Å
O2	C8	doub	1.22Å	1.22Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	C7	sing	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.48Å	1.50Å
C8	N	sing	1.35Å	1.34Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.39Å	1.41Å	Aromatic
C7	C6	doub	1.40Å	1.40Å	Aromatic
N2	N1	sing	1.40Å	1.35Å	Aromatic
N2	C15	doub	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.40Å	Aromatic
N1	C17	sing	1.35Å	1.35Å	Aromatic
N	C9	sing	1.40Å	1.44Å
C9	C14	doub	1.39Å	1.40Å	Aromatic
C12	C15	sing	1.48Å	1.47Å
C12	C13	doub	1.39Å	1.40Å	Aromatic
C15	C16	sing	1.41Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C17	C16	doub	1.35Å	1.38Å	Aromatic
C14	C13	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C17	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
O	H11	sing	0.97Å	0.95Å
N	H12	sing	0.97Å	1.00Å
C14	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C16	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C	C1	119.4°	120.0°
O1	C	O	122.6°	120.0°
C1	C	O	118.0°	120.0°
C	C1	C2	118.4°	109.5°
C	C1	H9	107.2°	109.5°
C	C1	H10	107.2°	109.5°
C	O	H11	109.5°	117.0°
C1	C2	C3	118.8°	120.1°
C1	C2	C7	123.2°	120.1°
C2	C1	H9	107.2°	109.5°
C2	C1	H10	107.2°	109.4°
O2	C8	C7	118.3°	120.0°
O2	C8	N	123.8°	120.0°
C3	C2	C7	118.0°	119.9°
C2	C3	C4	121.8°	120.1°
C2	C3	H8	119.1°	119.9°
C2	C7	C8	120.6°	120.1°
C2	C7	C6	120.2°	119.7°
C3	C4	C5	119.5°	120.3°
C3	C4	H2	120.2°	119.8°
C4	C3	H8	119.1°	120.0°
C7	C8	N	117.9°	120.0°
C8	C7	C6	119.1°	120.2°
C8	N	C9	125.3°	120.0°
C8	N	H12	117.4°	119.9°
C11	C10	C9	120.6°	120.1°
C10	C11	C12	119.9°	119.9°
C11	C10	H5	119.7°	119.9°
C10	C11	H14	120.0°	120.1°
C10	C9	N	124.6°	119.9°
C10	C9	C14	118.6°	120.1°
C9	C10	H5	119.7°	120.0°
C7	C6	C5	120.9°	119.8°
C7	C6	H4	119.5°	120.1°
N1	N2	C15	104.7°	108.1°
N2	N1	C17	113.5°	108.1°
N2	N1	H1	123.3°	125.9°
N2	C15	C12	120.9°	126.0°
N2	C15	C16	110.2°	107.9°
C11	C12	C15	120.8°	120.0°
C11	C12	C13	119.7°	119.9°
C12	C11	H14	120.0°	120.0°
C4	C5	C6	119.5°	120.2°
C5	C4	H2	120.3°	119.9°
C4	C5	H3	120.2°	119.9°
N1	C17	C16	105.3°	108.0°
C17	N1	H1	123.3°	126.0°
N1	C17	H7	127.3°	126.0°
N	C9	C14	116.6°	119.9°
C9	N	H12	117.4°	120.1°
C9	C14	C13	120.8°	120.0°
C9	C14	H13	119.6°	120.0°
C15	C12	C13	119.5°	120.1°
C12	C15	C16	128.9°	126.1°
C12	C13	C14	120.3°	119.9°
C12	C13	H6	119.9°	120.0°
C15	C16	C17	106.3°	107.9°
C15	C16	H15	126.8°	126.0°
C6	C5	H3	120.3°	119.9°
C5	C6	H4	119.5°	120.0°
C16	C17	H7	127.4°	126.0°
C17	C16	H15	126.9°	126.1°
C14	C13	H6	119.8°	120.0°
C13	C14	H13	119.6°	120.0°
H9	C1	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C	C1	O	179.9°	179.9°
O1	C	C1	C2	160.5°	0.0°
O1	C	C1	H9	39.2°	120.0°
O1	C	C1	H10	78.2°	120.0°
O1	C	O	H11	0.0°	0.1°
C	C1	C2	H9	121.3°	120.0°
C	C1	C2	H10	121.3°	120.0°
C	C1	C2	C3	113.6°	97.7°
C	C1	C2	C7	65.2°	81.7°
C	C1	H9	H10	115.9°	120.0°
C1	C	O	H11	180.0°	180.0°
O	C	C1	C2	19.5°	180.0°
O	C	C1	H9	140.8°	60.0°
O	C	C1	H10	101.8°	60.1°
C1	C2	C3	C7	178.8°	179.5°
C1	C2	C3	C4	178.8°	180.0°
C1	C2	C7	C8	2.9°	0.3°
C1	C2	C7	C6	179.6°	179.7°
C1	C2	C3	H8	1.2°	0.5°
C2	C1	H9	H10	116.0°	120.0°
O2	C8	C7	C2	46.7°	5.3°
O2	C8	C7	N	178.2°	180.0°
O2	C8	C7	C6	130.8°	174.7°
O2	C8	N	C9	0.2°	4.8°
O2	C8	N	H12	179.8°	175.3°
C2	C3	C4	H8	180.0°	179.4°
C3	C2	C7	C8	178.3°	179.7°
C3	C2	C7	C6	0.8°	0.3°
C2	C3	C4	C5	0.6°	0.6°
C2	C3	C4	H2	179.4°	179.8°
C3	C2	C1	H9	125.1°	22.3°
C3	C2	C1	H10	7.7°	142.3°
C7	C2	C3	C4	0.1°	0.6°
C2	C7	C8	C6	177.5°	180.0°
C2	C7	C8	N	135.1°	174.8°
C2	C7	C6	C5	1.2°	0.0°
C2	C7	C6	H4	178.7°	179.9°
C7	C2	C3	H8	180.0°	180.0°
C7	C2	C1	H9	56.1°	158.3°
C7	C2	C1	H10	173.5°	38.2°
C3	C4	C5	H2	180.0°	179.6°
C3	C4	C5	C6	0.2°	0.3°
C3	C4	C5	H3	179.8°	179.7°
C7	C8	N	C9	178.3°	175.2°
C8	C7	C6	C5	178.7°	180.0°
C8	C7	C6	H4	1.3°	0.1°
C7	C8	N	H12	1.6°	4.7°
C8	N	C9	C10	11.6°	35.5°
N	C8	C7	C6	47.5°	5.2°
C8	N	C9	H12	180.0°	179.9°
C8	N	C9	C14	164.2°	144.6°
C11	C10	C9	H5	180.0°	179.8°
C10	C11	C12	H14	180.0°	180.0°
C11	C10	C9	N	176.5°	179.9°
C11	C10	C9	C14	0.8°	0.1°
C10	C11	C12	C15	179.8°	180.0°
C10	C11	C12	C13	0.0°	0.0°
C9	C10	C11	C12	0.3°	0.0°
C10	C9	N	C14	175.8°	179.9°
C10	C9	C14	C13	0.9°	0.1°
C10	C9	N	H12	168.4°	144.5°
C10	C9	C14	H13	179.1°	180.0°
C9	C10	C11	H14	179.7°	180.0°
C7	C6	C5	C4	0.7°	0.0°
C7	C6	C5	H4	180.0°	179.9°
C7	C6	C5	H3	179.3°	180.0°
N2	N1	C17	H1	180.0°	179.6°
N1	N2	C15	C12	179.9°	179.8°
N1	N2	C15	C16	0.9°	0.2°
N2	N1	C17	C16	0.5°	0.3°
N2	N1	C17	H7	179.5°	179.8°
N2	C15	C12	C11	16.3°	179.6°
C15	N2	N1	C17	0.9°	0.1°
N2	C15	C12	C16	179.1°	179.5°
N2	C15	C12	C13	163.5°	0.5°
N2	C15	C16	C17	0.6°	0.4°
C15	N2	N1	H1	179.1°	179.7°
N2	C15	C16	H15	179.4°	180.0°
C11	C12	C15	C13	179.8°	180.0°
C11	C12	C15	C16	164.6°	0.1°
C11	C12	C13	C14	0.1°	0.0°
C12	C11	C10	H5	179.7°	179.8°
C11	C12	C13	H6	179.9°	180.0°
C4	C5	C6	H3	180.0°	179.9°
C4	C5	C6	H4	179.3°	179.9°
C5	C4	C3	H8	179.4°	180.0°
N1	C17	C16	C15	0.0°	0.4°
N1	C17	C16	H7	180.0°	179.9°
N1	C17	C16	H15	180.0°	180.0°
N	C9	C14	C13	177.0°	180.0°
N	C9	C10	H5	3.5°	0.2°
N	C9	C14	H13	3.0°	0.1°
C9	C14	C13	C12	0.6°	0.1°
C9	C14	C13	H13	180.0°	179.9°
C14	C9	C10	H5	179.2°	179.7°
C9	C14	C13	H6	179.4°	180.0°
C14	C9	N	H12	15.8°	35.3°
C12	C15	C16	C17	179.8°	180.0°
C15	C12	C13	C14	179.7°	179.9°
C15	C12	C13	H6	0.3°	0.0°
C15	C12	C11	H14	0.2°	0.0°
C12	C15	C16	H15	0.2°	0.4°
C13	C12	C15	C16	15.7°	180.0°
C12	C13	C14	H6	180.0°	180.0°
C12	C13	C14	H13	179.4°	180.0°
C13	C12	C11	H14	180.0°	180.0°
C15	C16	C17	H15	180.0°	179.5°
C15	C16	C17	H7	179.9°	179.7°
C6	C5	C4	H2	179.8°	180.0°
C16	C17	N1	H1	179.5°	180.0°
H1	N1	C17	H7	0.5°	0.2°
H2	C4	C5	H3	0.2°	0.1°
H2	C4	C3	H8	0.5°	0.3°
H3	C5	C6	H4	0.8°	0.0°
H5	C10	C11	H14	0.3°	0.2°
H6	C13	C14	H13	0.6°	0.1°
H7	C17	C16	H15	0.1°	0.1°

Release date:	2016-03-23
Definition date:	2016-02-16
Last modified:	2016-03-18
Release status:	REL
Processing site:	EBI
Derived from:	5I60