P1Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	C17	doub	1.38Å	1.43Å	Aromatic
C16	C15	sing	1.38Å	1.41Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	C12	sing	1.39Å	1.43Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C12	C13	doub	1.39Å	1.45Å	Aromatic
C12	N2	sing	1.40Å	1.49Å
C13	C14	sing	1.38Å	1.41Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	C15	doub	1.38Å	1.40Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	H15	sing	1.08Å	1.10Å
C8	C9	doub	1.38Å	1.41Å	Aromatic
C8	C7	sing	1.38Å	1.44Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C10	sing	1.38Å	1.40Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C6	sing	1.39Å	1.45Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C6	C7	doub	1.39Å	1.42Å	Aromatic
C6	N1	sing	1.40Å	1.50Å
C7	H7	sing	1.08Å	1.10Å
C21	C20	sing	1.53Å	1.48Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.12Å
C21	H213	sing	1.09Å	1.12Å
C20	C19	sing	1.53Å	1.47Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.12Å
C19	C18	sing	1.53Å	1.57Å
C19	H191	sing	1.09Å	1.12Å
C19	H192	sing	1.09Å	1.11Å
C18	C4	sing	1.53Å	1.53Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.12Å
N2	C3	sing	1.35Å	1.49Å
N2	N1	sing	1.39Å	1.48Å
C3	C4	sing	1.51Å	1.40Å
C3	O3	doub	1.21Å	1.27Å
C4	C5	sing	1.51Å	1.40Å
C4	H4	sing	1.09Å	1.11Å
C5	N1	sing	1.35Å	1.46Å
C5	O5	doub	1.21Å	1.26Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C16	C15	120.7°	120.1°
C17	C16	H16	119.6°	120.0°
C16	C17	C12	121.6°	119.9°
C16	C17	H17	119.2°	120.0°
C15	C16	H16	119.6°	120.0°
C16	C15	C14	119.1°	120.1°
C16	C15	H15	120.4°	120.0°
C12	C17	H17	119.2°	120.1°
C17	C12	C13	115.7°	119.8°
C17	C12	N2	120.3°	120.1°
C13	C12	N2	124.1°	120.1°
C12	C13	C14	122.1°	119.9°
C12	C13	H13	118.9°	120.0°
C12	N2	C3	123.9°	124.2°
C12	N2	N1	120.5°	124.2°
C14	C13	H13	119.0°	120.1°
C13	C14	C15	120.8°	120.1°
C13	C14	H14	119.6°	120.0°
C15	C14	H14	119.6°	119.9°
C14	C15	H15	120.4°	119.9°
C9	C8	C7	119.8°	120.0°
C9	C8	H8	120.1°	120.0°
C8	C9	C10	119.9°	120.2°
C8	C9	H9	120.1°	119.9°
C7	C8	H8	120.1°	120.0°
C8	C7	C6	120.3°	119.9°
C8	C7	H7	119.9°	120.0°
C10	C9	H9	120.1°	119.9°
C9	C10	C11	121.6°	120.0°
C9	C10	H10	119.2°	120.0°
C11	C10	H10	119.2°	120.0°
C10	C11	C6	119.4°	120.0°
C10	C11	H11	120.3°	120.0°
C6	C11	H11	120.3°	120.1°
C11	C6	C7	119.0°	119.8°
C11	C6	N1	119.2°	120.1°
C7	C6	N1	121.8°	120.1°
C6	C7	H7	119.8°	120.1°
C6	N1	N2	117.6°	124.2°
C6	N1	C5	122.9°	124.1°
C20	C21	H211	114.2°	109.5°
C20	C21	H212	110.5°	109.5°
C20	C21	H213	110.5°	109.5°
C21	C20	C19	114.2°	109.5°
C21	C20	H201	110.5°	109.5°
C21	C20	H202	110.5°	109.5°
H211	C21	H212	110.5°	109.5°
H211	C21	H213	110.5°	109.4°
H212	C21	H213	99.8°	109.4°
C19	C20	H201	110.5°	109.4°
C19	C20	H202	110.5°	109.5°
C20	C19	C18	117.0°	109.5°
C20	C19	H191	109.5°	109.4°
C20	C19	H192	109.5°	109.5°
H201	C20	H202	99.8°	109.5°
C18	C19	H191	109.5°	109.5°
C18	C19	H192	109.5°	109.5°
C19	C18	C4	110.3°	109.5°
C19	C18	H181	111.9°	109.5°
C19	C18	H182	111.9°	109.5°
H191	C19	H192	100.6°	109.5°
C4	C18	H181	111.9°	109.5°
C4	C18	H182	111.9°	109.5°
C18	C4	C3	125.6°	110.5°
C18	C4	C5	124.0°	110.5°
C18	C4	H4	90.4°	110.4°
H181	C18	H182	98.5°	109.4°
C3	N2	N1	105.8°	111.7°
N2	C3	C4	108.1°	106.3°
N2	C3	O3	123.0°	126.8°
N2	N1	C5	106.7°	111.7°
C4	C3	O3	128.9°	126.9°
C3	C4	C5	110.4°	104.0°
C3	C4	H4	90.4°	110.5°
C5	C4	H4	90.4°	110.7°
C4	C5	N1	108.9°	106.3°
C4	C5	O5	128.7°	126.8°
N1	C5	O5	122.4°	126.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C16	C15	H16	180.0°	179.6°
C16	C17	C12	H17	180.0°	179.4°
C16	C17	C12	C13	0.3°	0.6°
C16	C17	C12	N2	179.3°	179.7°
C17	C16	C15	C14	0.1°	0.3°
C17	C16	C15	H15	179.9°	179.7°
C15	C16	C17	C12	0.1°	0.6°
C15	C16	C17	H17	179.9°	180.0°
C16	C15	C14	C13	0.1°	0.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	H14	179.9°	180.0°
H16	C16	C17	C12	179.9°	179.8°
H16	C16	C17	H17	0.1°	0.4°
H16	C16	C15	C14	179.9°	180.0°
H16	C16	C15	H15	0.1°	0.1°
C17	C12	C13	N2	179.0°	179.8°
C17	C12	C13	C14	0.3°	0.3°
C17	C12	C13	H13	179.8°	179.8°
C17	C12	N2	C3	43.0°	130.5°
C17	C12	N2	N1	176.0°	49.5°
H17	C17	C12	C13	179.7°	180.0°
H17	C17	C12	N2	0.7°	0.3°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	N2	C3	138.1°	49.3°
C13	C12	N2	N1	3.0°	130.8°
N2	C12	C13	C14	179.3°	180.0°
N2	C12	C13	H13	0.8°	0.0°
C12	N2	N1	C6	69.4°	0.1°
C12	N2	C3	N1	145.7°	180.0°
C12	N2	C3	C4	146.8°	180.0°
C12	N2	C3	O3	34.2°	0.1°
C12	N2	N1	C5	147.7°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	H15	179.9°	180.0°
H13	C13	C14	C15	179.9°	180.0°
H13	C13	C14	H14	0.1°	0.1°
H14	C14	C15	H15	0.1°	0.1°
C9	C8	C7	H8	180.0°	179.9°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.2°	0.3°
C8	C9	C10	H10	179.8°	180.0°
C9	C8	C7	C6	0.1°	0.0°
C9	C8	C7	H7	179.9°	180.0°
C7	C8	C9	C10	0.2°	0.0°
C7	C8	C9	H9	179.8°	180.0°
C8	C7	C6	C11	0.1°	0.3°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	N1	179.2°	179.9°
H8	C8	C9	C10	179.8°	180.0°
H8	C8	C9	H9	0.2°	0.1°
H8	C8	C7	C6	179.9°	179.9°
H8	C8	C7	H7	0.1°	0.1°
C9	C10	C11	H10	180.0°	179.7°
C9	C10	C11	C6	0.2°	0.5°
C9	C10	C11	H11	179.8°	180.0°
H9	C9	C10	C11	179.8°	179.7°
H9	C9	C10	H10	0.2°	0.1°
C10	C11	C6	H11	180.0°	179.5°
C10	C11	C6	C7	0.1°	0.5°
C10	C11	C6	N1	179.3°	179.7°
H10	C10	C11	C6	179.8°	179.8°
H10	C10	C11	H11	0.2°	0.3°
C11	C6	C7	N1	179.1°	179.8°
C11	C6	C7	H7	179.9°	179.8°
C11	C6	N1	N2	163.1°	49.5°
C11	C6	N1	C5	60.4°	130.5°
H11	C11	C6	C7	179.9°	180.0°
H11	C11	C6	N1	0.7°	0.2°
C7	C6	N1	N2	16.1°	130.7°
C7	C6	N1	C5	120.4°	49.4°
N1	C6	C7	H7	0.8°	0.0°
C6	N1	N2	C3	143.4°	180.0°
C6	N1	N2	C5	142.9°	179.9°
C6	N1	C5	C4	140.2°	180.0°
C6	N1	C5	O5	38.9°	0.2°
C20	C21	H211	H212	125.2°	120.1°
C20	C21	H211	H213	125.3°	120.0°
C20	C21	H212	H213	116.3°	120.0°
C21	C20	C19	H201	125.3°	120.0°
C21	C20	C19	H202	125.2°	120.0°
C21	C20	H201	H202	116.3°	120.0°
C21	C20	C19	C18	177.4°	180.0°
C21	C20	C19	H191	57.3°	60.0°
C21	C20	C19	H192	52.1°	60.0°
H211	C21	H212	H213	116.3°	120.0°
H211	C21	C20	C19	180.0°	60.0°
H211	C21	C20	H201	54.7°	179.9°
H211	C21	C20	H202	54.8°	60.0°
H212	C21	C20	C19	54.7°	179.9°
H212	C21	C20	H201	70.5°	60.0°
H212	C21	C20	H202	NaN°	60.1°
H213	C21	C20	C19	54.7°	60.0°
H213	C21	C20	H201	180.0°	60.0°
H213	C21	C20	H202	70.5°	180.0°
C19	C20	H201	H202	116.3°	120.0°
C20	C19	C18	H191	125.3°	120.0°
C20	C19	C18	H192	125.3°	120.0°
C20	C19	H191	H192	115.2°	120.0°
C20	C19	C18	C4	178.2°	180.0°
C20	C19	C18	H181	56.5°	60.0°
C20	C19	C18	H182	52.9°	60.0°
H201	C20	C19	C18	52.1°	60.0°
H201	C20	C19	H191	177.4°	180.0°
H201	C20	C19	H192	73.1°	60.0°
H202	C20	C19	C18	57.3°	60.0°
H202	C20	C19	H191	67.9°	60.0°
H202	C20	C19	H192	177.4°	180.0°
C18	C19	H191	H192	115.3°	120.0°
C19	C18	C4	H181	125.3°	120.0°
C19	C18	C4	H182	125.3°	120.0°
C19	C18	H181	H182	117.8°	120.0°
C19	C18	C4	C3	96.1°	175.0°
C19	C18	C4	C5	85.4°	70.4°
C19	C18	C4	H4	5.3°	52.4°
H191	C19	C18	C4	52.9°	60.0°
H191	C19	C18	H181	178.2°	179.9°
H191	C19	C18	H182	72.4°	60.0°
H192	C19	C18	C4	56.6°	60.0°
H192	C19	C18	H181	68.7°	60.0°
H192	C19	C18	H182	178.2°	180.0°
C4	C18	H181	H182	117.8°	120.0°
C18	C4	C3	N2	179.9°	118.6°
C18	C4	C3	C5	178.7°	118.6°
C18	C4	C3	H4	90.7°	122.6°
C18	C4	C3	O3	1.1°	61.3°
C18	C4	C5	H4	90.7°	122.7°
C18	C4	C5	N1	179.8°	118.6°
C18	C4	C5	O5	1.2°	61.3°
H181	C18	C4	C3	29.2°	55.0°
H181	C18	C4	C5	149.4°	169.5°
H181	C18	C4	H4	119.9°	67.6°
H182	C18	C4	C3	138.7°	65.0°
H182	C18	C4	C5	39.9°	49.6°
H182	C18	C4	H4	130.6°	172.4°
N2	C3	C4	O3	178.8°	179.9°
N2	C3	C4	C5	1.3°	0.0°
N2	C3	C4	H4	89.2°	118.8°
C3	N2	N1	C5	0.5°	0.0°
N1	N2	C3	C4	1.1°	0.0°
N1	N2	C3	O3	180.0°	179.9°
N2	N1	C5	C4	0.3°	0.0°
N2	N1	C5	O5	179.3°	179.9°
C3	C4	C5	H4	90.5°	118.7°
C3	C4	C5	N1	1.0°	0.0°
C3	C4	C5	O5	180.0°	179.9°
O3	C3	C4	C5	179.8°	179.9°
O3	C3	C4	H4	89.6°	61.3°
C4	C5	N1	O5	179.1°	179.9°
H4	C4	C5	N1	89.5°	118.7°
H4	C4	C5	O5	89.5°	61.4°

Definition date:	2005-07-26
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BXC