408

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	sing	1.47Å	1.46Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C14	C9	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C	C1	sing	1.53Å	1.52Å
F1	C15	sing	1.40Å	1.33Å
O	C9	sing	1.36Å	1.38Å
O	C2	sing	1.43Å	1.44Å
C1	C2	sing	1.53Å	1.53Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C12	C15	sing	1.51Å	1.50Å
C12	C11	doub	1.38Å	1.39Å	Aromatic
C15	F2	sing	1.40Å	1.33Å
C15	F	sing	1.40Å	1.33Å
C2	C3	sing	1.51Å	1.51Å
C8	C3	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C5	sing	1.38Å	1.38Å	Aromatic
N	H1	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å
C11	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.08Å	1.08Å
C7	H14	sing	1.08Å	1.08Å
C6	H15	sing	1.08Å	1.08Å
C5	H16	sing	1.08Å	1.08Å
C4	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	112.6°	109.4°
C	N	H1	109.5°	111.0°
C	N	H2	109.5°	110.9°
N	C	H11	108.7°	109.5°
N	C	H12	108.7°	109.5°
C13	C14	C9	119.8°	120.0°
C14	C13	C12	121.0°	120.0°
C14	C13	H5	119.5°	120.0°
C13	C14	H6	120.1°	120.1°
C14	C9	O	114.9°	120.1°
C14	C9	C10	119.9°	119.9°
C9	C14	H6	120.1°	120.0°
C13	C12	C15	120.7°	119.9°
C13	C12	C11	118.5°	120.1°
C12	C13	H5	119.5°	120.0°
C	C1	C2	112.6°	109.5°
C	C1	H9	108.7°	109.5°
C	C1	H10	108.7°	109.5°
C1	C	H11	108.7°	109.5°
C1	C	H12	108.7°	109.5°
F1	C15	C12	112.8°	109.4°
F1	C15	F2	106.0°	109.5°
F1	C15	F	105.9°	109.5°
C9	O	C2	120.0°	117.0°
O	C9	C10	125.2°	120.1°
O	C2	C1	106.5°	109.5°
O	C2	C3	111.2°	109.5°
O	C2	H8	109.8°	109.5°
C1	C2	C3	112.0°	109.4°
C1	C2	H8	108.5°	109.5°
C2	C1	H9	108.7°	109.5°
C2	C1	H10	108.7°	109.5°
C9	C10	C11	119.8°	120.0°
C9	C10	H7	120.1°	120.0°
C15	C12	C11	120.7°	119.9°
C12	C15	F2	112.5°	109.5°
C12	C15	F	113.2°	109.5°
C12	C11	C10	121.0°	120.1°
C12	C11	H4	119.5°	120.0°
F2	C15	F	105.8°	109.5°
C2	C3	C8	121.1°	120.1°
C2	C3	C4	120.3°	119.9°
C3	C2	H8	108.8°	109.5°
C3	C8	C7	120.6°	120.0°
C8	C3	C4	118.6°	120.0°
C3	C8	H13	119.7°	120.0°
C8	C7	C6	120.3°	120.0°
C7	C8	H13	119.7°	120.0°
C8	C7	H14	119.8°	120.0°
C10	C11	H4	119.5°	119.9°
C11	C10	H7	120.1°	120.0°
C3	C4	C5	120.6°	120.0°
C3	C4	H17	119.7°	120.0°
C7	C6	C5	119.7°	120.0°
C6	C7	H14	119.9°	120.0°
C7	C6	H15	120.1°	120.0°
C4	C5	C6	120.2°	120.0°
C4	C5	H16	119.9°	120.0°
C5	C4	H17	119.7°	120.0°
C5	C6	H15	120.2°	120.0°
C6	C5	H16	119.9°	120.0°
H1	N	H2	109.5°	110.9°
H9	C1	H10	109.4°	109.4°
H11	C	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	H11	120.5°	120.0°
N	C	C1	H12	120.5°	120.0°
N	C	C1	C2	166.4°	180.0°
C	N	H1	H2	120.0°	123.8°
N	C	C1	H9	45.9°	60.0°
N	C	C1	H10	73.2°	60.0°
N	C	H11	H12	118.6°	120.1°
C13	C14	C9	H6	180.0°	180.0°
C14	C13	C12	H5	180.0°	180.0°
C13	C14	C9	O	179.8°	180.0°
C13	C14	C9	C10	1.2°	0.2°
C14	C13	C12	C15	179.9°	180.0°
C14	C13	C12	C11	1.2°	0.0°
C9	C14	C13	C12	1.2°	0.0°
C14	C9	O	C10	178.4°	179.8°
C14	C9	O	C2	124.1°	2.6°
C14	C9	C10	C11	1.4°	0.5°
C9	C14	C13	H5	178.8°	180.0°
C14	C9	C10	H7	178.7°	179.8°
C13	C12	C15	F1	39.9°	150.0°
C13	C12	C15	C11	178.6°	180.0°
C13	C12	C15	F2	80.0°	90.0°
C13	C12	C15	F	160.1°	30.0°
C13	C12	C11	C10	1.4°	0.2°
C13	C12	C11	H4	178.6°	180.0°
C12	C13	C14	H6	178.8°	180.0°
C	C1	C2	O	68.3°	65.0°
C	C1	C2	H9	120.5°	120.0°
C	C1	C2	H10	120.5°	120.0°
C	C1	C2	C3	169.9°	175.0°
C1	C	N	H1	180.0°	56.1°
C1	C	N	H2	60.0°	180.0°
C	C1	C2	H8	49.8°	55.0°
C	C1	H9	H10	118.6°	120.0°
C1	C	H11	H12	118.6°	120.0°
F1	C15	C12	F2	119.9°	120.0°
F1	C15	C12	F	120.2°	120.0°
F1	C15	C12	C11	141.5°	30.0°
F1	C15	F2	F	112.2°	120.0°
C9	O	C2	C1	161.3°	94.0°
C9	O	C2	C3	39.1°	146.1°
O	C9	C10	C11	179.7°	179.7°
O	C9	C14	H6	0.3°	0.0°
O	C9	C10	H7	0.3°	0.0°
C9	O	C2	H8	81.3°	26.0°
O	C2	C1	C3	121.8°	120.0°
O	C2	C1	H8	118.1°	120.0°
C2	O	C9	C10	57.5°	177.6°
O	C2	C3	H8	121.0°	120.0°
O	C2	C3	C8	64.0°	40.2°
O	C2	C3	C4	113.4°	140.0°
O	C2	C1	H9	52.1°	175.0°
O	C2	C1	H10	171.2°	55.0°
C1	C2	C3	H8	120.0°	120.0°
C1	C2	C3	C8	55.0°	79.8°
C1	C2	C3	C4	127.5°	100.0°
C2	C1	H9	H10	118.6°	120.0°
C2	C1	C	H11	73.2°	60.0°
C2	C1	C	H12	45.9°	60.0°
C9	C10	C11	C12	1.5°	0.5°
C9	C10	C11	H7	180.0°	179.7°
C9	C10	C11	H4	178.6°	179.8°
C10	C9	C14	H6	178.8°	179.8°
C12	C15	F2	F	124.1°	120.0°
C15	C12	C11	C10	180.0°	179.7°
C15	C12	C11	H4	0.0°	0.0°
C15	C12	C13	H5	0.1°	0.0°
C11	C12	C15	F2	98.6°	90.0°
C11	C12	C15	F	21.3°	150.0°
C12	C11	C10	H4	180.0°	179.7°
C11	C12	C13	H5	178.7°	180.0°
C12	C11	C10	H7	178.6°	179.8°
C2	C3	C8	C4	177.5°	179.8°
C2	C3	C8	C7	178.4°	180.0°
C2	C3	C4	C5	178.4°	179.7°
C3	C2	C1	H9	69.6°	55.0°
C3	C2	C1	H10	49.4°	64.9°
C2	C3	C8	H13	1.6°	0.0°
C2	C3	C4	H17	1.6°	0.0°
C3	C8	C7	H13	180.0°	180.0°
C3	C8	C7	C6	0.5°	0.0°
C8	C3	C4	C5	0.9°	0.5°
C8	C3	C2	H8	175.0°	160.2°
C3	C8	C7	H14	179.5°	180.0°
C8	C3	C4	H17	179.1°	179.8°
C7	C8	C3	C4	0.9°	0.2°
C8	C7	C6	H14	180.0°	180.0°
C8	C7	C6	C5	0.1°	0.0°
C8	C7	C6	H15	179.9°	180.0°
C3	C4	C5	H17	180.0°	179.8°
C3	C4	C5	C6	0.5°	0.4°
C4	C3	C2	H8	7.6°	20.0°
C4	C3	C8	H13	179.1°	179.8°
C3	C4	C5	H16	179.5°	179.8°
C7	C6	C5	C4	0.1°	0.2°
C7	C6	C5	H15	180.0°	180.0°
C6	C7	C8	H13	179.5°	180.0°
C7	C6	C5	H16	179.9°	180.0°
C4	C5	C6	H16	180.0°	179.8°
C4	C5	C6	H15	179.9°	179.8°
C5	C6	C7	H14	179.9°	180.0°
C6	C5	C4	H17	179.5°	179.8°
H1	N	C	H11	59.5°	176.1°
H1	N	C	H12	59.5°	63.9°
H2	N	C	H11	60.5°	60.1°
H2	N	C	H12	179.5°	60.0°
H4	C11	C10	H7	1.4°	0.0°
H5	C13	C14	H6	1.2°	0.0°
H8	C2	C1	H9	170.3°	65.0°
H8	C2	C1	H10	70.7°	175.1°
H9	C1	C	H11	166.4°	60.0°
H9	C1	C	H12	74.6°	180.0°
H10	C1	C	H11	47.3°	180.0°
H10	C1	C	H12	166.3°	60.0°
H13	C8	C7	H14	0.5°	0.0°
H14	C7	C6	H15	0.1°	0.0°
H15	C6	C5	H16	0.1°	0.0°
H16	C5	C4	H17	0.5°	0.0°

Release date:	2015-03-18
Definition date:	2014-12-22
Last modified:	2021-03-01
Release status:	REL
Processing site:	EBI
Derived from:	4XDK